10000001 -OEChem-11110908022D 38 41 0 0 0 0 0 0 0999 V2000 7.6555 1.1275 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 1.0344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 -0.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.5439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 -0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3731 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 0.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2658 0.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1174 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9112 0.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0596 1.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 1.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 2.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 2.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 3.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 -1.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8328 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -2.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7067 -0.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 1.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 2.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0592 3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5193 3.9553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 21 2 0 0 0 0 13 18 2 0 0 0 0 13 27 1 0 0 0 0 14 19 2 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 35 1 0 0 0 0 24 26 1 0 0 0 0 24 36 1 0 0 0 0 25 26 2 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > 10000001 > 1 > 522 > 4 > 0 > 3 > AAADccB7oAAGAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgIIAAAADA7BnyQ/0LcMEACqA7Z3ZACShC0ll6AZmCEwdtiIaPrB39GUpYhoiALIzecYiMCOAABAIAADAAAAAIBAAAYAAAAAAAAAAA== > [5-chloro-2-(2-methylimidazo[4,5-d]pyridazin-1-yl)phenyl]-(2-chlorophenyl)methanone > [5-chloro-2-(2-methyl-1-imidazo[4,5-d]pyridazinyl)phenyl]-(2-chlorophenyl)methanone > [5-chloro-2-(2-methylimidazo[4,5-d]pyridazin-1-yl)phenyl]-(2-chlorophenyl)methanone > [5-chloro-2-(2-methylimidazo[4,5-d]pyridazin-1-yl)phenyl]-(2-chlorophenyl)methanone > [5-chloro-2-(2-methylimidazo[4,5-d]pyridazin-1-yl)phenyl]-(2-chlorophenyl)methanone > InChI=1S/C19H12Cl2N4O/c1-11-24-16-9-22-23-10-18(16)25(11)17-7-6-12(20)8-14(17)19(26)13-4-2-3-5-15(13)21/h2-10H,1H3 > ANOUMYXLUIDQNL-UHFFFAOYSA-N > 4 > 382.038816 > C19H12Cl2N4O > 383.23078 > CC1=NC2=CN=NC=C2N1C3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4Cl > CC1=NC2=CN=NC=C2N1C3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4Cl > 60.7 > 382.038816 > 0 > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 11 14 8 12 21 8 13 18 8 14 19 8 18 19 8 20 22 8 20 23 8 22 24 8 23 25 8 24 26 8 25 26 8 4 10 8 4 9 8 5 10 8 5 12 8 6 17 8 6 7 8 7 21 8 8 11 8 8 13 8 9 12 8 9 17 8 $$$$ 10000002 -OEChem-11110908022D 39 42 0 1 0 0 0 0 0999 V2000 6.3301 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 23 2 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 10000002 > 1 > 456 > 3 > 0 > 3 > AAADccB7oAAAEAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHgBAAAABrCjBngQ9kJcMEACoAzV3dACCgC0xEqQJ2CG4dLiIaHLA3bGUIAhohgLIyjcYiICOAAAAEAAAAAAAAAAgAAAAAAAAAAAAAA== > 5-(3-bromophenyl)-7-(4-pyridylmethyl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one > 5-(3-bromophenyl)-7-(4-pyridylmethyl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one > 5-(3-bromophenyl)-7-(pyridin-4-ylmethyl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one > 5-(3-bromophenyl)-7-(pyridin-4-ylmethyl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one > 5-(3-bromophenyl)-7-(4-pyridylmethyl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one > InChI=1S/C18H15BrN4O/c19-15-3-1-2-14(8-15)17-18(24)22(10-13-4-6-20-7-5-13)11-16-9-21-12-23(16)17/h1-9,12,17H,10-11H2 > DUZSCKPDZXTNHU-UHFFFAOYSA-N > 2.1 > 382.042924 > C18H15BrN4O > 383.2419 > C1C2=CN=CN2C(C(=O)N1CC3=CC=NC=C3)C4=CC(=CC=C4)Br > C1C2=CN=CN2C(C(=O)N1CC3=CC=NC=C3)C4=CC(=CC=C4)Br > 51 > 382.042924 > 0 > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 11 16 8 11 17 8 15 20 8 15 21 8 16 18 8 17 19 8 18 22 8 19 22 8 20 23 8 21 24 8 3 13 8 3 9 8 5 13 8 5 14 8 6 23 8 6 24 8 7 11 3 9 14 8 $$$$ 10000003 -OEChem-11110908022D 40 42 0 1 0 0 0 0 0999 V2000 2.0000 -2.9239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 0.1693 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 3.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 1.5706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0570 2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 3.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3660 3.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 1.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 1.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 2.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 1.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 1.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 2.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 3.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 3.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 0.8477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 37 1 0 0 0 0 7 22 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 10000003 > 1 > 480 > 3 > 1 > 5 > AAADceB7MABGAAAAAAAAAAAAAAAAAeIAAAAwAAAAAAAAAAABwAAAHgYQAAAADQbF2iS9kZLIEAisArF3dAAC8KlxDzlJyk0YIoiIIDKBnxGEIAAokQIIiCcYiMCOhAAAIAAAAAQIAABAAAAACAAAAAAAAA== > 2-(3,4-dichlorophenyl)-3-(3-oxocyclopentyl)-N-thiazol-2-yl-propanamide > 2-(3,4-dichlorophenyl)-3-(3-oxocyclopentyl)-N-(2-thiazolyl)propanamide > 2-(3,4-dichlorophenyl)-3-(3-oxocyclopentyl)-N-(1,3-thiazol-2-yl)propanamide > 2-(3,4-dichlorophenyl)-3-(3-oxocyclopentyl)-N-(1,3-thiazol-2-yl)propanamide > 2-(3,4-dichlorophenyl)-3-(3-ketocyclopentyl)-N-thiazol-2-yl-propionamide > InChI=1S/C17H16Cl2N2O2S/c18-14-4-2-11(9-15(14)19)13(8-10-1-3-12(22)7-10)16(23)21-17-20-5-6-24-17/h2,4-6,9-10,13H,1,3,7-8H2,(H,20,21,23) > IICNFYZYAVVBJL-UHFFFAOYSA-N > 3.8 > 382.030954 > C17H16Cl2N2O2S > 383.29214 > C1CC(=O)CC1CC(C2=CC(=C(C=C2)Cl)Cl)C(=O)NC3=NC=CS3 > C1CC(=O)CC1CC(C2=CC(=C(C=C2)Cl)Cl)C(=O)NC3=NC=CS3 > 59.1 > 382.030954 > 0 > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 9 > 1 5 255 > 13 15 3 15 17 8 15 18 8 17 19 8 18 20 8 19 21 8 20 21 8 23 24 8 3 22 8 3 23 8 7 22 8 7 24 8 8 25 3 $$$$ 10000004 -OEChem-11110908022D 30 28 0 1 0 0 0 0 0999 V2000 0.5883 0.5878 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 0.8973 1.5388 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3973 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1573 0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.6304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.6304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.6304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 6.1304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1350 6.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 6.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 6.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 5.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 4.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 4.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 5.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 4.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 4.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 7.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 7 5 1 6 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 6 1 6 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M CHG 3 1 2 2 -1 3 -1 M END > 10000004 > 1 > 97.6 > 5 > 2 > 0 > AAADceBzMAAAAAAAAAAABAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAQAAAACCjhgAYACABAAAAIAACQCAIAAAAAAAAAAIBAAAABQAIAgAAAAAAAEAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAA== > (1R,2S)-cyclohexane-1,2-diamine; 2-oxidoacetate; platinum(2+) > (1R,2S)-cyclohexane-1,2-diamine; 2-oxidoacetate; platinum(2+) > (1R,2S)-cyclohexane-1,2-diamine; 2-oxidoacetate; platinum(2+) > (1R,2S)-cyclohexane-1,2-diamine; 2-oxidanidylethanoate; platinum(2+) > [(1R,2S)-2-aminocyclohexyl]amine; 2-oxidoacetate; platinum(2+) > InChI=1S/C6H14N2.C2H3O3.Pt/c7-5-3-1-2-4-6(5)8;3-1-2(4)5;/h5-6H,1-4,7-8H2;1H2,(H,4,5);/q;-1;+2/p-1/t5-,6+;; > KTDZYOFKSFAAAN-RUTFAPCESA-M > 383.080866 > C8H16N2O3Pt > 383.30224 > C1CCC(C(C1)N)N.C(C(=O)[O-])[O-].[Pt+2] > C1CC[C@@H]([C@@H](C1)N)N.C(C(=O)[O-])[O-].[Pt+2] > 115 > 383.080866 > 0 > 14 > 2 > 0 > 0 > 0 > 0 > 3 > 1 > 1 5 255 > 7 5 6 8 6 6 $$$$ 10000005 -OEChem-11110908022D 49 52 0 0 0 0 0 0 0999 V2000 2.0002 -0.6914 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6916 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 0.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 0.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 0.8082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 -0.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 1.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0216 3.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8578 2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 2.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2362 1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 3.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8578 3.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0216 1.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 -1.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 -2.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0216 4.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 1.6257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 2.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 3.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1554 1.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 2.1514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 1.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9268 0.7941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 3.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9733 3.7914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0698 3.7914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4684 3.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 1.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 1.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8673 0.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0202 -1.7287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8672 -1.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6403 -0.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 0.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -3.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 20 1 0 0 0 0 4 46 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 41 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 10000005 > 1 > 502 > 2 > 2 > 2 > AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAAABAAAAHgIQCAAADY6BmCQzxoPAAgCIAiRCUACCAAAhJ0AAiAANb4iKJiLTkpOEcAhs1hNY2CeQwNAOCCABAAKBGAAQQAaABQIwAAAAAAAAAA== > 3-(1-adamantyl)-1-(3,5-dichloro-2-hydroxy-4-methyl-phenyl)-1-methyl-urea > 3-(1-adamantyl)-1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-1-methylurea > 3-(1-adamantyl)-1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-1-methylurea > 3-(1-adamantyl)-1-(3,5-dichloro-2-hydroxy-4-methyl-phenyl)-1-methyl-urea > 3-(1-adamantyl)-1-(3,5-dichloro-2-hydroxy-4-methyl-phenyl)-1-methyl-urea > InChI=1S/C19H24Cl2N2O2/c1-10-14(20)6-15(17(24)16(10)21)23(2)18(25)22-19-7-11-3-12(8-19)5-13(4-11)9-19/h6,11-13,24H,3-5,7-9H2,1-2H3,(H,22,25) > BVFIQFLXSWARKY-UHFFFAOYSA-N > 5 > 382.121483 > C19H24Cl2N2O2 > 383.31206 > CC1=C(C=C(C(=C1Cl)O)N(C)C(=O)NC23CC4CC(C2)CC(C4)C3)Cl > CC1=C(C=C(C(=C1Cl)O)N(C)C(=O)NC23CC4CC(C2)CC(C4)C3)Cl > 52.6 > 382.121483 > 0 > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 1 5 255 > 18 20 8 18 21 8 20 22 8 21 23 8 22 24 8 23 24 8 $$$$ 10000006 -OEChem-11110908022D 46 50 0 1 0 0 0 0 0999 V2000 8.3942 3.8290 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 -3.8290 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3977 0.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -0.7242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5657 1.0006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3069 0.0347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0749 -0.0993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5749 -0.9653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1031 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 2.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -1.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 -0.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2388 1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5317 -1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8586 -1.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7211 3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 2.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 -2.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 -2.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6871 3.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0834 -2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 0.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 -1.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 0.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -0.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 2.9563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 2.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 1.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 2.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 3.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 3.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 -2.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 2.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3992 0.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9701 -0.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 -1.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 3.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5448 1.9955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 -2.3165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 -3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 6 0 0 0 7 9 1 0 0 0 0 7 15 1 1 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 1 0 0 0 9 13 1 0 0 0 0 9 28 1 1 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 M END > 10000006 > 1 > 628 > 2 > 0 > 2 > AAADceB7AAAGAAAAAAAAAAAAAAAAAZIEAAAwYIAAAAARAAABQAAAHAIIAAAAD4qBGCAyAIAAAACCAiBCAACCAAAgBQAIiAAABogIICKB0xGAIABggAAIiAcQgMAPhAAAAAAAAAAIAAAAAAAAASACCQAAAA== > InChI=1S/C22H20Cl2N2/c1-20(2)21(14-6-10-16(23)11-7-14)18-4-3-5-19(18)22(20,26-25-21)15-8-12-17(24)13-9-15/h3-4,6-13,18-19H,5H2,1-2H3/t18-,19+,21-,22+/m1/s1 > VAKKVZTZVIGLRB-KIZRIRGWSA-N > 6.5 > 382.100354 > C22H20Cl2N2 > 383.3136 > CC1(C2(C3CC=CC3C1(N=N2)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C > CC1([C@@]2([C@H]3CC=C[C@H]3[C@]1(N=N2)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C > 24.7 > 382.100354 > 0 > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 14 17 8 14 18 8 15 19 8 15 20 8 17 21 8 18 22 8 19 23 8 20 24 8 21 25 8 22 25 8 23 26 8 24 26 8 6 14 6 7 15 5 8 27 5 9 28 5 $$$$ 10000007 -OEChem-11110908022D 40 43 0 0 0 0 0 0 0999 V2000 2.3660 -0.4683 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8343 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.2003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 0.1310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 2.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 0.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 1.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 2.8203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 1.9986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 0.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 34 1 0 0 0 0 7 20 1 0 0 0 0 7 26 2 0 0 0 0 8 16 1 0 0 0 0 8 28 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 29 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 15 20 2 0 0 0 0 15 30 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 27 2 0 0 0 0 24 37 1 0 0 0 0 26 38 1 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 M END > 10000007 > 1 > 808 > 8 > 1 > 2 > AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAA+QIEAAAAAAACx8AAAHwAQAAAADAzBnhQ9xvLIFACoA7R3ZACCiCExIiAJ2KE+bNgMJuLEuZuMMChm0BnI6UeQ0KMOIAAAAgACAABAAAAEAAQAAAAAAAAAAA== > (6E)-6-[4-(7-quinolyloxy)-1H-pyrimidin-6-ylidene]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one > (6E)-6-[4-(7-quinolyloxy)-1H-pyrimidin-6-ylidene]-3-(trifluoromethyl)-1-cyclohexa-2,4-dienone > (6E)-6-(4-quinolin-7-yloxy-1H-pyrimidin-6-ylidene)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one > (6E)-6-(4-quinolin-7-yloxy-1H-pyrimidin-6-ylidene)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one > (6E)-6-[4-(7-quinolyloxy)-1H-pyrimidin-6-ylidene]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one > InChI=1S/C20H12F3N3O2/c21-20(22,23)13-4-6-15(18(27)8-13)17-10-19(26-11-25-17)28-14-5-3-12-2-1-7-24-16(12)9-14/h1-11H,(H,25,26)/b17-15+ > OQBKDZLBCZODKE-BMRADRMJSA-N > 3.2 > 383.088161 > C20H12F3N3O2 > 383.32339 > C1=CC2=C(C=C(C=C2)OC3=CC(=C4C=CC(=CC4=O)C(F)(F)F)NC=N3)N=C1 > C1=CC2=C(C=C(C=C2)OC3=C/C(=C\4/C=CC(=CC4=O)C(F)(F)F)/NC=N3)N=C1 > 63.6 > 383.088161 > 0 > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 1 5 255 > 14 16 8 14 22 8 14 24 8 16 21 8 17 21 8 17 23 8 22 23 8 24 27 8 27 28 8 8 16 8 8 28 8 $$$$ 10000008 -OEChem-11110908022D 47 50 0 0 0 0 0 0 0999 V2000 8.1912 0.8263 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 -2.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 2.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5104 -1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 -2.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1284 -1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -2.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1439 -1.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5044 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 -1.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 -3.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 2.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8468 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5249 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 3.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -3.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 -3.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 0.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 1.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 0.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3286 -2.2706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 0.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 -1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -4.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 1.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 1.6598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 3.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 2.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4527 -1.0413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -2.4369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 -4.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 2.3762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 3.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 3.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3711 4.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 4.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 3.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 2 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 19 2 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 22 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 10000008 > 1 > 424 > 1 > 0 > 5 > AAADceB7AAAAEAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAFgB9AAAHABAAAABrAjBHgQywPMMEACgAyRiRACCgCAhAiQI2CA4ZLgIIOLAkZGEIAhggADIyhcQgMAOgAAgEAASAAAAAEAgACQAAAAAAAAAAA== > 2-(2-bromo-6H-isoindolo[2,1-a]indol-11-yl)-N,N-diethyl-ethanamine > 2-(2-bromo-6H-isoindolo[2,1-a]indol-11-yl)-N,N-diethylethanamine > 2-(2-bromo-6H-isoindolo[2,1-a]indol-11-yl)-N,N-diethylethanamine > 2-(2-bromo-6H-isoindolo[2,1-a]indol-11-yl)-N,N-diethyl-ethanamine > 2-(2-bromo-6H-isoindolo[2,1-a]indol-11-yl)ethyl-diethyl-amine > InChI=1S/C21H23BrN2/c1-3-23(4-2)12-11-18-19-13-16(22)9-10-20(19)24-14-15-7-5-6-8-17(15)21(18)24/h5-10,13H,3-4,11-12,14H2,1-2H3 > VHWYCPMXAANJRU-UHFFFAOYSA-N > 5.1 > 382.104461 > C21H23BrN2 > 383.32472 > CCN(CC)CCC1=C2C3=CC=CC=C3CN2C4=C1C=C(C=C4)Br > CCN(CC)CCC1=C2C3=CC=CC=C3CN2C4=C1C=C(C=C4)Br > 8.2 > 382.104461 > 0 > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 11 16 8 13 19 8 14 20 8 15 21 8 16 22 8 19 20 8 2 4 8 2 7 8 21 22 8 4 5 8 5 8 8 7 13 8 7 8 8 8 14 8 9 11 8 9 15 8 $$$$ 10000009 -OEChem-11110908022D 51 52 0 1 0 0 0 0 0999 V2000 6.0010 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 0.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -0.6900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -1.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -2.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 15 1 1 1 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 16 4 1 1 0 0 0 4 42 1 0 0 0 0 17 5 1 1 0 0 0 5 43 1 0 0 0 0 18 6 1 1 0 0 0 6 44 1 0 0 0 0 21 7 1 6 0 0 0 7 45 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 24 1 0 0 0 0 10 48 1 0 0 0 0 11 25 2 0 0 0 0 13 12 1 6 0 0 0 12 25 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 1 0 0 0 19 33 1 0 0 0 0 20 24 1 1 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 10000009 > 1 > 480 > 11 > 8 > 5 > AAADceByPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]acetamide > N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]-3-tetrahydropyranyl]acetamide > N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide > N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-3-yl]ethanamide > N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methylol-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]acetamide > InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14+/m1/s1 > DRHGSSXSNNHAAL-ILLCOZOWSA-N > -4.7 > 383.142761 > C14H25NO11 > 383.3484 > CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)O)O)CO)CO)O)O > CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)CO)O)O > 198 > 383.142761 > 0 > 26 > 9 > 1 > 0 > 0 > 0 > 1 > 2 > 1 5 255 > 14 1 6 15 1 5 13 12 6 19 23 5 20 24 5 16 4 5 17 5 5 18 6 5 21 7 6 22 8 3 $$$$ 10000010 -OEChem-11110908022D 42 45 0 0 0 0 0 0 0999 V2000 10.7404 -1.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3241 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8241 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8241 -1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8241 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8241 -1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3241 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9331 0.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5141 0.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5141 -2.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1341 0.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1341 -2.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9441 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 42 1 0 0 0 0 4 28 2 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 29 3 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 21 25 2 0 0 0 0 21 36 1 0 0 0 0 22 26 2 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 38 1 0 0 0 0 24 27 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 29 1 0 0 0 0 27 41 1 0 0 0 0 M END > 10000010 > 1 > 668 > 6 > 2 > 4 > AAADccB7OAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB/AAAHgAQCAAADAzBngQ8ztLIFkC4B7X3XASiiCA3YiAI2CG/bNgO5nrEtbuXeajm1BHY+c+83/P+CAACAAACAAAQAAQAAAQAAAAAAAAAAA== > 5-cyano-2-[(2-phenylfuro[2,3-c]pyridine-5-carbonyl)amino]benzoic acid > 5-cyano-2-[[oxo-(2-phenyl-5-furo[2,3-c]pyridinyl)methyl]amino]benzoic acid > 5-cyano-2-[(2-phenylfuro[2,3-c]pyridine-5-carbonyl)amino]benzoic acid > 5-cyano-2-[(2-phenylfuro[2,3-c]pyridin-5-yl)carbonylamino]benzoic acid > 5-cyano-2-[(2-phenylfuro[2,3-c]pyridine-5-carbonyl)amino]benzoic acid > InChI=1S/C22H13N3O4/c23-11-13-6-7-17(16(8-13)22(27)28)25-21(26)18-9-15-10-19(29-20(15)12-24-18)14-4-2-1-3-5-14/h1-10,12H,(H,25,26)(H,27,28) > VFXRRBWXDNYJLD-UHFFFAOYSA-N > 3.9 > 383.090606 > C22H13N3O4 > 383.35632 > C1=CC=C(C=C1)C2=CC3=CC(=NC=C3O2)C(=O)NC4=C(C=C(C=C4)C#N)C(=O)O > C1=CC=C(C=C1)C2=CC3=CC(=NC=C3O2)C(=O)NC4=C(C=C(C=C4)C#N)C(=O)O > 116 > 383.090606 > 0 > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 1 5 255 > 1 10 8 1 9 8 10 11 8 12 14 8 13 18 8 13 19 8 16 20 8 16 21 8 18 23 8 19 24 8 20 22 8 21 25 8 22 26 8 23 27 8 24 27 8 25 26 8 6 14 8 6 15 8 8 11 8 8 12 8 8 9 8 9 15 8 $$$$ 10000011 -OEChem-11110908022D 45 47 0 0 0 0 0 0 0999 V2000 2.9380 -0.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 -1.7852 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4021 -3.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -3.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 1.3026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 1.3026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -2.2852 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 3.7671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 3.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -2.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1223 3.5642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 3.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2595 2.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 4.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -3.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 2.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 1.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 5.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -0.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 -1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -1.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 5.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 -4.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -5.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 -4.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 37 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 25 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 18 1 0 0 0 0 8 25 1 0 0 0 0 8 35 1 0 0 0 0 9 17 1 0 0 0 0 10 23 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 36 1 0 0 0 0 24 27 1 0 0 0 0 24 38 1 0 0 0 0 25 28 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M CHG 2 3 -1 9 1 M END > 10000011 > 1 > 573 > 7 > 2 > 4 > AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgAUCAAADAzBnwY/1pbYVACpAzd3dwCCiC0xMqAp2CA+fJqMbuLE+ZuUMChu1JvI6Cew0CMOCEAAQgAIACAQgACEABAAQAAAAAAAAA== > N-[4-[1-hydroxy-4-methyl-5-(3-pyridyl)imidazol-2-yl]-5-methoxy-2-nitro-phenyl]acetamide > N-[4-[1-hydroxy-4-methyl-5-(3-pyridyl)-2-imidazolyl]-5-methoxy-2-nitrophenyl]acetamide > N-[4-(1-hydroxy-4-methyl-5-pyridin-3-ylimidazol-2-yl)-5-methoxy-2-nitrophenyl]acetamide > N-[4-(1-hydroxy-4-methyl-5-pyridin-3-yl-imidazol-2-yl)-5-methoxy-2-nitro-phenyl]ethanamide > N-[4-[1-hydroxy-4-methyl-5-(3-pyridyl)imidazol-2-yl]-5-methoxy-2-nitro-phenyl]acetamide > InChI=1S/C18H17N5O5/c1-10-17(12-5-4-6-19-9-12)22(25)18(20-10)13-7-15(23(26)27)14(21-11(2)24)8-16(13)28-3/h4-9,25H,1-3H3,(H,21,24) > JQLIGMOWNYBVQO-UHFFFAOYSA-N > 2.3 > 383.122969 > C18H17N5O5 > 383.35808 > CC1=C(N(C(=N1)C2=CC(=C(C=C2OC)NC(=O)C)[N+](=O)[O-])O)C3=CN=CC=C3 > CC1=C(N(C(=N1)C2=CC(=C(C=C2OC)NC(=O)C)[N+](=O)[O-])O)C3=CN=CC=C3 > 132 > 383.122969 > 0 > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 1 5 255 > 10 23 8 10 27 8 12 15 8 12 16 8 13 14 8 15 20 8 16 17 8 17 18 8 18 20 8 19 22 8 19 23 8 22 24 8 24 27 8 6 11 8 6 13 8 7 11 8 7 14 8 $$$$ 10000012 -OEChem-11110908022D 69 64 0 1 0 0 0 0 0999 V2000 8.2323 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 7.3663 -0.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0982 0.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7323 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7322 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6342 -0.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5002 -0.0001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0001 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9642 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2324 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2320 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5001 1.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 -1.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4645 -0.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8304 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7325 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3665 -2.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0979 2.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7318 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9386 0.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9033 -0.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8924 1.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5612 0.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0423 -0.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 0.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4176 0.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 0.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5259 -0.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 -1.2937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6705 1.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 1.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 2.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 1.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 0.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 -0.5372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 -1.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 -2.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 -1.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9276 -1.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7746 -1.4025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0013 -0.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1404 -0.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3673 0.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5203 1.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1956 -2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0426 -3.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2694 -2.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0564 -1.6953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8297 -2.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6766 -2.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4080 1.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6347 2.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7878 2.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2686 2.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 3.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1949 2.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 3.2083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 3.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 1.9776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 35 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 23 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 M END > 10000012 > 1 > 178 > 5 > 4 > 6 > AAADcfB6OAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBThgAYCAAMAAgAAAAAAAAAAAAAAAAAAAAAIAAAAEAIAgAAEQAAEAAAAAAGQwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 1-(dimethylamino)heptan-1-ol; propan-2-ol; titanium > 1-(dimethylamino)-1-heptanol; 2-propanol; titanium > 1-(dimethylamino)heptan-1-ol; propan-2-ol; titanium > 1-(dimethylamino)heptan-1-ol; propan-2-ol; titanium > 1-(dimethylamino)heptan-1-ol; propan-2-ol; titanium > InChI=1S/C9H21NO.3C3H8O.Ti/c1-4-5-6-7-8-9(11)10(2)3;3*1-3(2)4;/h9,11H,4-8H2,1-3H3;3*3-4H,1-2H3; > KTMRZYPQKLRPGJ-UHFFFAOYSA-N > 387.282806 > C18H45NO4Ti > 387.4212 > CCCCCCC(N(C)C)O.CC(C)O.CC(C)O.CC(C)O.[Ti] > CCCCCCC(N(C)C)O.CC(C)O.CC(C)O.CC(C)O.[Ti] > 84.2 > 387.282806 > 0 > 24 > 0 > 1 > 0 > 0 > 0 > 5 > 1 > 1 2 6 1 3 6 1 4 6 1 5 6 > 1 5 255 > 1 2 4 1 3 4 1 4 4 1 5 4 7 2 3 $$$$ 10000013 -OEChem-11110908022D 32 31 0 1 0 0 0 0 0999 V2000 7.1962 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7321 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4600 -0.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 32 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 M END > 10000013 > 1 > 83.6 > 2 > 1 > 6 > AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACADhgAYCAAMAAgAAAAAAAAAAAAAAAAAAAAAIAAAAEAIAgAAEQAAEAAAAAAGQwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 1-(dimethylamino)heptan-1-ol > 1-(dimethylamino)-1-heptanol > 1-(dimethylamino)heptan-1-ol > 1-(dimethylamino)heptan-1-ol > 1-(dimethylamino)heptan-1-ol > InChI=1S/C9H21NO/c1-4-5-6-7-8-9(11)10(2)3/h9,11H,4-8H2,1-3H3 > UYIPYDFMIUXXIR-UHFFFAOYSA-N > 2.7 > 159.162314 > C9H21NO > 159.26914 > CCCCCCC(N(C)C)O > CCCCCCC(N(C)C)O > 23.5 > 159.162314 > 0 > 11 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 6 18 3 $$$$ 10000014 -OEChem-11110908022D 47 49 0 1 0 0 0 0 0999 V2000 5.4641 2.3877 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3877 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -0.6123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 2.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -0.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 -0.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 3.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 0.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 2.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.4223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 28 1 0 0 0 0 8 3 1 6 0 0 0 3 37 1 0 0 0 0 4 11 1 0 0 0 0 4 42 1 0 0 0 0 5 17 2 0 0 0 0 7 6 1 6 0 0 0 6 17 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 M END > 10000014 > 1 > 544 > 5 > 3 > 6 > AAADceB6MYAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHwAQCAAADDzhmA4wAMLAAgCIAiFSEACCAAAgAAAIiIAIBMgLMCKAkRGEYAhm1gGZiYeQwPAOwAACAAAQAACAAAQAACAAAAAAAAAAAA== > (E)-3-(2,4-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-(2-naphthyl)propyl]prop-2-enamide > (E)-3-(2,4-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-(2-naphthalenyl)propyl]-2-propenamide > (E)-3-(2,4-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide > (E)-3-(2,4-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-yl-propyl]prop-2-enamide > (E)-3-(2,4-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-(2-naphthyl)propyl]acrylamide > InChI=1S/C22H19F2NO3/c23-18-9-7-15(19(24)12-18)8-10-21(28)25-22(20(27)13-26)17-6-5-14-3-1-2-4-16(14)11-17/h1-12,20,22,26-27H,13H2,(H,25,28)/b10-8+/t20-,22-/m1/s1 > RNBZZVYTDGGCHB-AZLYJIEISA-N > 3.3 > 383.1333 > C22H19F2NO3 > 383.387966 > C1=CC=C2C=C(C=CC2=C1)C(C(CO)O)NC(=O)C=CC3=C(C=C(C=C3)F)F > C1=CC=C2C=C(C=CC2=C1)[C@H]([C@@H](CO)O)NC(=O)/C=C/C3=C(C=C(C=C3)F)F > 69.6 > 383.1333 > 0 > 28 > 2 > 0 > 1 > 0 > 0 > 1 > 2 > 1 5 255 > 10 13 8 12 15 8 13 14 8 13 16 8 14 15 8 14 18 8 16 19 8 18 20 8 19 20 8 23 24 8 23 25 8 24 26 8 25 27 8 26 28 8 27 28 8 8 3 6 7 6 6 9 10 8 9 12 8 $$$$ 10000015 -OEChem-11110908022D 49 52 0 1 0 0 0 0 0999 V2000 7.2825 -3.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7929 -2.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3788 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -0.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 1.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0052 2.8540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 2.1025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 1.2015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8786 1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2795 -0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2551 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3786 -0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 -0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2847 -2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1408 -2.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0793 -2.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 -1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 -1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 2.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3015 -3.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 3.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -3.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 1.7265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4372 1.4705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 1.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 0.1507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 0.9044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7046 -0.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8264 2.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 1.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 -1.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -1.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 -4.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8751 -4.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1327 4.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 3.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 4.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 -3.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 -3.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -4.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -1.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 -2.3169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 -1.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 23 2 0 0 0 0 8 7 1 1 0 0 0 7 23 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 10000015 > 1 > 754 > 6 > 1 > 3 > AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAAwAAAABkgAAEgBAAAAHgAQAAAADCzBmAcyDoLABACIAqFSEAKCCAAgIAAAiIBOiMgdJyKEsR6kMCIl1hWOqYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA== > InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23)/t15-/m0/s1 > DCYAJVOKJAFSES-HNNXBMFYSA-N > 0.7 > 383.136887 > C21H21NO6 > 383.39454 > CC(=O)NC1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3 > CC(=O)N[C@H]1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3 > 83.1 > 383.136887 > 0 > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 1 5 255 > 11 13 8 11 16 8 12 14 8 12 19 8 13 15 8 14 20 8 15 17 8 16 18 8 17 18 8 19 21 8 20 22 8 21 25 8 22 25 8 8 7 5 $$$$ 10000016 -OEChem-11110908022D 49 51 0 1 0 0 0 0 0999 V2000 9.0281 2.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3210 5.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1529 4.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3210 4.0985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2869 3.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 4.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1431 2.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6984 4.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3460 4.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3460 5.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0110 6.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.8305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.9044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 11 2 0 0 0 0 4 20 2 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 27 2 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 6 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 1 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 10000016 > 1 > 579 > 6 > 2 > 8 > AAADceB6OAAAAAAAAAAAAAAAAABIAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADRyhmAIyyILABgCIAiXSWACCAAAlAgAIiAEAbMgINjbAtZmGcQhl9AHI6YeY3+KOAAACQAAAAAAAAASAAAAAAAAAAAAAAA== > methyl 3-[[3-[2-[(2R,3R)-3-(hydroxymethyl)-4-oxo-oxetan-2-yl]ethyl]phenyl]carbamoyl]benzoate > 3-[[3-[2-[(2R,3R)-3-(hydroxymethyl)-4-oxo-2-oxetanyl]ethyl]anilino]-oxomethyl]benzoic acid methyl ester > methyl 3-[[3-[2-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]ethyl]phenyl]carbamoyl]benzoate > methyl 3-[[3-[2-[(2R,3R)-3-(hydroxymethyl)-4-oxo-oxetan-2-yl]ethyl]phenyl]carbamoyl]benzoate > 3-[[3-[2-[(2R,3R)-4-keto-3-methylol-oxetan-2-yl]ethyl]phenyl]carbamoyl]benzoic acid methyl ester > InChI=1S/C21H21NO6/c1-27-20(25)15-6-3-5-14(11-15)19(24)22-16-7-2-4-13(10-16)8-9-18-17(12-23)21(26)28-18/h2-7,10-11,17-18,23H,8-9,12H2,1H3,(H,22,24)/t17-,18-/m1/s1 > HTEQBYAEAQGXPZ-QZTJIDSGSA-N > 2.8 > 383.136887 > C21H21NO6 > 383.39454 > COC(=O)C1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)CCC3C(C(=O)O3)CO > COC(=O)C1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)CC[C@@H]3[C@H](C(=O)O3)CO > 102 > 383.136887 > 0 > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 1 5 255 > 14 15 8 14 16 8 15 17 8 16 18 8 17 19 8 18 19 8 21 22 8 21 23 8 22 24 8 23 25 8 24 26 8 25 26 8 8 10 6 9 13 5 $$$$ 10000017 -OEChem-11110908022D 50 49 0 0 0 0 0 0 0999 V2000 0.8660 4.2845 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3890 3.1200 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.3890 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3890 3.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3890 2.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3890 3.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.7845 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3660 3.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 5.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1210 7.1200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1210 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1210 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1210 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2550 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9871 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2550 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9871 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1210 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 3.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5230 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 3.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5230 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7410 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1210 8.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1210 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7410 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1210 7.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 7.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7181 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5240 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5240 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1210 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7813 4.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 1.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3109 2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 4.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5230 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 4.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 5.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 17 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 M CHG 2 7 -1 10 1 M END > 10000017 > 1 > 386 > 7 > 0 > 7 > AAADceByOAJAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQAACAACAyhkAayxoMAARKAQCRCQPCCAAAhIgAIiAAObIgIJiLAkZOEMAhmwBlIyAeQUAMAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA== > (3-diethoxyphosphoryloxyphenyl)-trimethyl-ammonium; methanesulfonate > (3-diethoxyphosphoryloxyphenyl)-trimethylammonium; methanesulfonate > (3-diethoxyphosphoryloxyphenyl)-trimethylazanium; methanesulfonate > (3-diethoxyphosphoryloxyphenyl)-trimethyl-azanium; methanesulfonate > (3-diethoxyphosphoryloxyphenyl)-trimethyl-ammonium mesylate > InChI=1S/C13H23NO4P.CH4O3S/c1-6-16-19(15,17-7-2)18-13-10-8-9-12(11-13)14(3,4)5;1-5(2,3)4/h8-11H,6-7H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1 > UTVQMKYHKFLPLX-UHFFFAOYSA-M > 383.116759 > C14H26NO7PS > 383.397501 > CCOP(=O)(OCC)OC1=CC=CC(=C1)[N+](C)(C)C.CS(=O)(=O)[O-] > CCOP(=O)(OCC)OC1=CC=CC(=C1)[N+](C)(C)C.CS(=O)(=O)[O-] > 102 > 383.116759 > 0 > 24 > 0 > 0 > 0 > 0 > 0 > 2 > 1 > 1 5 255 > 11 15 8 11 16 8 15 17 8 16 18 8 17 19 8 18 19 8 $$$$ 10000018 -OEChem-11110908022D 46 50 0 0 0 0 0 0 0999 V2000 7.2622 2.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 2.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 0.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.8216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8652 -0.9887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -1.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4601 -1.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 -2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8966 -2.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2952 -3.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 3.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4719 -0.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2347 -2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 1.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5140 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 1.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 -4.0715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -4.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -2.1537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 0.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0723 2.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4708 2.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -2.9691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 4.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2402 3.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4802 3.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 27 2 0 0 0 0 6 28 1 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 18 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 21 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 38 1 0 0 0 0 25 28 2 0 0 0 0 25 39 1 0 0 0 0 26 29 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 10000018 > 1 > 700 > 6 > 1 > 4 > AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIEAAAAAAFiB0AAAHgAQAAAADAzhmgY/yJPIFACoArT3TACCgCA1AiAI2CE4dNiIZH7ItZGWIYhssALI6eeY2eOewAAAQAACACCAAACAAAQAQAAAAAAAAA== > ethyl 5-oxo-2-(4-pyridyl)-7H-benzimidazolo[1,2-a]quinoline-6-carboxylate > 5-oxo-2-(4-pyridyl)-7H-benzimidazolo[1,2-a]quinoline-6-carboxylic acid ethyl ester > ethyl 5-oxo-2-pyridin-4-yl-7H-benzimidazolo[1,2-a]quinoline-6-carboxylate > ethyl 5-oxo-2-pyridin-4-yl-7H-benzimidazolo[1,2-a]quinoline-6-carboxylate > 5-keto-2-(4-pyridyl)-7H-benzimidazolo[1,2-a]quinoline-6-carboxylic acid ethyl ester > InChI=1S/C23H17N3O3/c1-2-29-23(28)20-21(27)16-8-7-15(14-9-11-24-12-10-14)13-19(16)26-18-6-4-3-5-17(18)25-22(20)26/h3-13,25H,2H2,1H3 > VNEZLZQSWUDRIV-UHFFFAOYSA-N > 4.1 > 383.126991 > C23H17N3O3 > 383.39938 > CCOC(=O)C1=C2NC3=CC=CC=C3N2C4=C(C1=O)C=CC(=C4)C5=CC=NC=C5 > CCOC(=O)C1=C2NC3=CC=CC=C3N2C4=C(C1=O)C=CC(=C4)C5=CC=NC=C5 > 71.5 > 383.126991 > 0 > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 1 5 255 > 10 18 8 11 13 8 11 17 8 12 13 8 14 16 8 15 21 8 16 19 8 17 19 8 18 22 8 21 22 8 23 24 8 23 25 8 24 27 8 25 28 8 4 7 8 4 8 8 4 9 8 5 10 8 5 7 8 6 27 8 6 28 8 7 12 8 8 11 8 8 14 8 9 10 8 9 15 8 $$$$ 10000019 -OEChem-11110908022D 49 50 0 1 0 0 0 0 0999 V2000 7.7331 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 1.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 1 0 0 0 0 2 43 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 25 1 0 0 0 0 7 28 2 0 0 0 0 8 28 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 28 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 10000019 > 1 > 585 > 7 > 5 > 8 > AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADCjBmAQxyILAAgCoAiXSfACCAAEkAgAIiIGIZMgIYDqAlbGUYQhmlgCIyYecyKCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA== > 3-[[2-[(3-guanidinobenzoyl)amino]acetyl]amino]-3-phenyl-propanoic acid > 3-[[2-[[(3-guanidinophenyl)-oxomethyl]amino]-1-oxoethyl]amino]-3-phenylpropanoic acid > 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid > 3-[2-[[3-[bis(azanyl)methylideneamino]phenyl]carbonylamino]ethanoylamino]-3-phenyl-propanoic acid > 3-[[2-[(3-guanidinobenzoyl)amino]acetyl]amino]-3-phenyl-propionic acid > InChI=1S/C19H21N5O4/c20-19(21)23-14-8-4-7-13(9-14)18(28)22-11-16(25)24-15(10-17(26)27)12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,22,28)(H,24,25)(H,26,27)(H4,20,21,23) > XWMGBLCMRLASDS-UHFFFAOYSA-N > 0.1 > 383.159354 > C19H21N5O4 > 383.40114 > C1=CC=C(C=C1)C(CC(=O)O)NC(=O)CNC(=O)C2=CC(=CC=C2)N=C(N)N > C1=CC=C(C=C1)C(CC(=O)O)NC(=O)CNC(=O)C2=CC(=CC=C2)N=C(N)N > 160 > 383.159354 > 0 > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 1 5 255 > 10 11 3 11 13 8 11 14 8 13 18 8 14 19 8 18 20 8 19 20 8 22 23 8 22 24 8 23 25 8 24 26 8 25 27 8 26 27 8 $$$$ 10000020 -OEChem-11110908022D 44 47 0 0 0 0 0 0 0999 V2000 3.4030 -1.4595 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 3.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5309 -2.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8365 -0.6718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9473 -3.2643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2364 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6415 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9473 -1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6357 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2579 -0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9734 -1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5309 -2.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2380 1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2263 1.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7479 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8285 2.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8227 2.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0156 3.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 -0.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9065 -1.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1399 -3.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6216 1.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8427 1.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0030 -0.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3130 -1.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4928 -1.6484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1889 2.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5159 3.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3817 4.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5152 4.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 17 2 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 31 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 14 28 1 0 0 0 0 15 22 1 0 0 0 0 16 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 25 2 0 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 26 39 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 10000020 > 1 > 732 > 5 > 2 > 3 > AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQQQAAADAzB3gY+x/PMFAKoAzV3VHDCiDAxIiAI2Dk+bNgMJvLEtZuEMChk1BHI6Ye82PKOgEQBgAACAAAAiAMAAAQAAAAAAAAAAA== > (3Z)-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-2-oxo-indoline-5-sulfonamide > (3Z)-3-[(5-methoxy-1-methyl-3-indolyl)methylene]-2-oxo-5-indolinesulfonamide > (3Z)-3-[(5-methoxy-1-methylindol-3-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide > (3Z)-3-[(5-methoxy-1-methyl-indol-3-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide > (3Z)-2-keto-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]indoline-5-sulfonamide > InChI=1S/C19H17N3O4S/c1-22-10-11(14-8-12(26-2)3-6-18(14)22)7-16-15-9-13(27(20,24)25)4-5-17(15)21-19(16)23/h3-10H,1-2H3,(H,21,23)(H2,20,24,25)/b16-7- > GNCKEUJKZQDWAH-APSNUPSMSA-N > 1.5 > 383.093977 > C19H17N3O4S > 383.42098 > CN1C=C(C2=C1C=CC(=C2)OC)C=C3C4=C(C=CC(=C4)S(=O)(=O)N)NC3=O > CN1C=C(C2=C1C=CC(=C2)OC)/C=C\3/C4=C(C=CC(=C4)S(=O)(=O)N)NC3=O > 103 > 383.093977 > 0 > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 1 5 255 > 10 13 8 10 19 8 12 15 8 12 18 8 13 21 8 15 22 8 18 20 8 19 25 8 20 24 8 21 26 8 22 24 8 25 26 8 6 13 8 6 16 8 9 10 8 9 16 8 $$$$ 10000021 -OEChem-11110908022D 44 46 0 0 0 0 0 0 0999 V2000 9.7942 -0.1900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 0.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 24 2 0 0 0 0 4 26 2 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 23 1 0 0 0 0 6 25 1 0 0 0 0 6 37 1 0 0 0 0 7 24 1 0 0 0 0 7 25 2 0 0 0 0 8 23 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 25 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 10000021 > 1 > 643 > 7 > 3 > 6 > AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABwAAAHgQQAAAADADF2ga/iJLIFAioAjH3fACCgCE1ADAJ2CEoTNiIJvLgtZmEMQhkwAHo6ceYyPCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA== > methyl 4-[5-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]-3-pyridyl]benzoate > 4-[5-[[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)thio]methyl]-3-pyridyl]benzoic acid methyl ester > methyl 4-[5-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)sulfanylmethyl]pyridin-3-yl]benzoate > methyl 4-[5-[[2,6-bis(azanyl)-4-oxo-1H-pyrimidin-5-yl]sulfanylmethyl]pyridin-3-yl]benzoate > 4-[5-[[(2,6-diamino-4-keto-1H-pyrimidin-5-yl)thio]methyl]-3-pyridyl]benzoic acid methyl ester > InChI=1S/C18H17N5O3S/c1-26-17(25)12-4-2-11(3-5-12)13-6-10(7-21-8-13)9-27-14-15(19)22-18(20)23-16(14)24/h2-8H,9H2,1H3,(H5,19,20,22,23,24) > UOQJMHJERKBWEP-UHFFFAOYSA-N > 0.9 > 383.10521 > C18H17N5O3S > 383.42428 > COC(=O)C1=CC=C(C=C1)C2=CC(=CN=C2)CSC3=C(NC(=NC3=O)N)N > COC(=O)C1=CC=C(C=C1)C2=CC(=CN=C2)CSC3=C(NC(=NC3=O)N)N > 133 > 383.10521 > 0 > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 17 > 1 5 255 > 10 13 8 10 17 8 11 13 8 11 18 8 12 15 8 12 16 8 15 21 8 16 22 8 19 23 8 19 24 8 20 21 8 20 22 8 5 17 8 5 18 8 6 23 8 6 25 8 7 24 8 7 25 8 $$$$ 10000022 -OEChem-11110908022D 44 47 0 0 0 0 0 0 0999 V2000 4.5274 3.2747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 0.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0220 -2.1604 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.7304 -3.3144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 1.1599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 2.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 2.3622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 0.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0431 -2.3646 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3424 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 1.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 2.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 1.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 2.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 0.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3374 3.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0232 0.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7316 -1.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6895 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3979 -1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3768 -1.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 0.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8724 0.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 1.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 0.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 2.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 1.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 3.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4487 1.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 1.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 3.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7470 3.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9278 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2171 0.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1247 -1.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2964 -0.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2040 -2.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 18 2 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 17 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 36 1 0 0 0 0 8 20 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 M CHG 2 3 -1 9 1 M END > 10000022 > 1 > 656 > 6 > 1 > 3 > AAADceB7sABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEgBwAAAHgQcAAAADAjB2AQzwYLQQAitAjVzdwCTAIFkChA/iJEoZNqIILqg3ZGEIYh4iQIoyUcYiMCOiAAAAAAAAAAQAAAAAAgAAAAAAAAAAA== > 2-(methylamino)-3-[(E)-(4-nitrophenyl)methyleneamino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one > 2-(methylamino)-3-[(E)-(4-nitrophenyl)methyleneamino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one > 2-(methylamino)-3-[(E)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one > 2-(methylamino)-3-[(E)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one > 2-(methylamino)-3-[(E)-(4-nitrobenzylidene)amino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one > InChI=1S/C18H17N5O3S/c1-19-18-21-16-15(13-4-2-3-5-14(13)27-16)17(24)22(18)20-10-11-6-8-12(9-7-11)23(25)26/h6-10H,2-5H2,1H3,(H,19,21)/b20-10+ > CRNWKLJTGHLOJV-KEBDBYFISA-N > 3.4 > 383.10521 > C18H17N5O3S > 383.42428 > CNC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1N=CC4=CC=C(C=C4)[N+](=O)[O-] > CNC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1/N=C/C4=CC=C(C=C4)[N+](=O)[O-] > 100 > 383.10521 > 0 > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 1 5 255 > 1 15 8 1 17 8 11 15 8 11 16 8 16 17 8 16 18 8 22 23 8 22 24 8 23 25 8 24 26 8 25 27 8 26 27 8 5 18 8 5 19 8 6 17 8 6 19 8 $$$$ 10000023 -OEChem-11110908022D 53 55 0 1 0 0 0 0 0999 V2000 5.0841 -2.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 -3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6129 -2.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 3.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 2.2793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 1.3783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5838 1.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9848 -0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1829 -0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8544 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0738 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 -2.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7845 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 -4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5122 -2.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9677 1.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4459 1.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7659 0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5939 1.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 2.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4098 -0.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 1.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 -1.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 -1.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 0.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -1.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 4.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 4.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 3.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 -3.3229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -3.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -3.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2403 -4.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1025 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9428 -3.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7834 -2.6715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0698 -1.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2411 -1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 4 20 2 0 0 0 0 5 23 2 0 0 0 0 7 6 1 1 0 0 0 6 23 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 10000023 > 1 > 722 > 5 > 1 > 4 > AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABkgAAAABAAAAHgAQAAAADCzBmAYyBoLABACIAqFSEACCCAAgIAAAiIEOiMgNJyKEsRqEMCIl1hWKqYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA== > N-[(7S)-1,2,3-trimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide > N-[(7S)-1,2,3-trimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide > N-[(7S)-1,2,3-trimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide > N-[(7S)-1,2,3-trimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide > N-[(7S)-9-keto-1,2,3-trimethoxy-10-methyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide > InChI=1S/C22H25NO5/c1-12-6-8-15-16(11-18(12)25)17(23-13(2)24)9-7-14-10-19(26-3)21(27-4)22(28-5)20(14)15/h6,8,10-11,17H,7,9H2,1-5H3,(H,23,24)/t17-/m0/s1 > OMDYBEVVCSGYQW-KRWDZBQOSA-N > 1.7 > 383.173273 > C22H25NO5 > 383.4376 > CC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C > CC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C > 73.9 > 383.173273 > 0 > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 1 5 255 > 10 13 8 10 16 8 11 12 8 11 15 8 12 14 8 13 17 8 14 18 8 15 19 8 16 20 8 17 21 8 18 19 8 20 22 8 21 22 8 7 6 5 $$$$ 10000024 -OEChem-11110908022D 53 55 0 0 0 0 0 0 0999 V2000 3.7339 0.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 1.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5797 -2.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.6562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 3.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6260 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6260 3.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5321 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6144 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5321 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 -0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7427 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7311 -1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5913 -1.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 -1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4399 -3.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 0.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 0.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 3.6311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 3.6311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 2.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 3.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0678 1.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0678 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0151 -0.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2094 -0.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -0.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2176 -1.3744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 1.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 2.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9964 -1.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -1.9552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -1.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1237 -3.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 -3.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7561 -2.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 10000024 > 1 > 525 > 6 > 1 > 8 > AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQAAAADIzhmAYyDoLABACIAiDSCACCCAAgIAAIiIGODIgOJjaMsTuHMChl8BGYqAeYyPCOoAACAAAQAABAAAQAACAAAAAAAAAAAA== > diethyl 5-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinoline-3,3-dicarboxylate > 5-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinoline-3,3-dicarboxylic acid diethyl ester > diethyl 5-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinoline-3,3-dicarboxylate > diethyl 5-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinoline-3,3-dicarboxylate > 5-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinoline-3,3-dicarboxylic acid diethyl ester > InChI=1S/C22H25NO5/c1-4-27-20(24)22(21(25)28-5-2)13-19-16(14-23-22)7-6-8-18(19)15-9-11-17(26-3)12-10-15/h6-12,23H,4-5,13-14H2,1-3H3 > CRVMXOYIXCFDJP-UHFFFAOYSA-N > 3.5 > 383.173273 > C22H25NO5 > 383.4376 > CCOC(=O)C1(CC2=C(C=CC=C2CN1)C3=CC=C(C=C3)OC)C(=O)OCC > CCOC(=O)C1(CC2=C(C=CC=C2CN1)C3=CC=C(C=C3)OC)C(=O)OCC > 73.9 > 383.173273 > 0 > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 10 15 8 12 16 8 15 18 8 16 18 8 17 19 8 17 20 8 19 23 8 20 24 8 23 25 8 24 25 8 9 10 8 9 12 8 $$$$ 10000025 -OEChem-11110908022D 53 55 0 1 0 0 0 0 0999 V2000 7.8301 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8301 0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4641 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 -0.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -0.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 1.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8552 1.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -1.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 -2.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -2.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -5.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 11 2 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 14 2 0 0 0 0 7 6 1 6 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 10000025 > 1 > 525 > 5 > 1 > 10 > AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADZyhmAIyCILABACIAiDSGAACAAAgAAAIiAGACIkKJjaAMTiPMAAn9AEYqAfCwCAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > benzyl (2S)-2-(benzyloxycarbonylamino)-3-methyl-2-[(2S)-oxiran-2-yl]butanoate > (2S)-2-(benzyloxycarbonylamino)-3-methyl-2-[(2S)-2-oxiranyl]butanoic acid benzyl ester > benzyl (2S)-3-methyl-2-[(2S)-oxiran-2-yl]-2-(phenylmethoxycarbonylamino)butanoate > phenylmethyl (2S)-3-methyl-2-[(2S)-oxiran-2-yl]-2-(phenylmethoxycarbonylamino)butanoate > (2S)-2-(benzyloxycarbonylamino)-3-methyl-2-[(2S)-oxiran-2-yl]butyric acid benzyl ester > InChI=1S/C22H25NO5/c1-16(2)22(19-15-26-19,20(24)27-13-17-9-5-3-6-10-17)23-21(25)28-14-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,23,25)/t19-,22+/m1/s1 > KUUZHJQGCWPUOI-KNQAVFIVSA-N > 3.7 > 383.173273 > C22H25NO5 > 383.4376 > CC(C)C(C1CO1)(C(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 > CC(C)[C@]([C@H]1CO1)(C(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 > 77.2 > 383.173273 > 0 > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 1 5 255 > 8 1 5 16 18 8 16 19 8 18 21 8 19 22 8 20 23 8 20 24 8 21 25 8 22 25 8 23 26 8 24 27 8 26 28 8 27 28 8 7 6 6 $$$$ 10000026 -OEChem-11110908022D 53 56 0 1 0 0 0 0 0999 V2000 7.1568 0.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 -4.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2473 -0.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1419 -3.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7336 1.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 3.3950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.4464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5832 2.4124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3772 0.2033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1862 1.6046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0101 0.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1693 -0.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9294 2.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 4.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 -1.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8804 1.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 -2.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8635 -1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6236 2.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4477 -3.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0394 0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 -1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5746 2.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3987 -2.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7825 1.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 0.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 3.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 -0.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 1.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 0.5012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 1.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 2.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -1.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 -0.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4408 2.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2204 2.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 4.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 4.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 3.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 -2.6137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6276 0.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -0.5285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4947 3.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1963 -1.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0354 2.7396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -4.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8370 -0.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0130 -4.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1943 1.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 1 0 0 0 0 2 50 1 0 0 0 0 3 24 1 0 0 0 0 3 51 1 0 0 0 0 4 27 1 0 0 0 0 4 52 1 0 0 0 0 5 28 1 0 0 0 0 5 53 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 1 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 6 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 M END > 10000026 > 1 > 525 > 6 > 4 > 4 > AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAABgAAAAABQAAAHgAACAAADSzBmAQyBoMAAgCIAqBSAAACAAAgIAAIiAEOiIgJJjqCkRKEcAEkwBGJmAeYyPCOIAABAAAAQABAAAIAAACAAAAAAAAAAA== > (1S,5R)-2,4-bis[(3,4-dihydroxyphenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one > (1S,5R)-2,4-bis[(3,4-dihydroxyphenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one > (1S,5R)-2,4-bis[(3,4-dihydroxyphenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one > (1S,5R)-2,4-bis[(3,4-dihydroxyphenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one > (1S,5R)-8-methyl-2,4-diprotocatechuyl-8-azabicyclo[3.2.1]octan-3-one > InChI=1S/C22H25NO5/c1-23-16-4-5-17(23)15(9-13-3-7-19(25)21(27)11-13)22(28)14(16)8-12-2-6-18(24)20(26)10-12/h2-3,6-7,10-11,14-17,24-27H,4-5,8-9H2,1H3/t14?,15?,16-,17+ > VPUBYIHEOHBDNM-UCUFBTAOSA-N > 2.9 > 383.173273 > C22H25NO5 > 383.4376 > CN1C2CCC1C(C(=O)C2CC3=CC(=C(C=C3)O)O)CC4=CC(=C(C=C4)O)O > CN1[C@@H]2CC[C@H]1C(C(=O)C2CC3=CC(=C(C=C3)O)O)CC4=CC(=C(C=C4)O)O > 101 > 383.173273 > 0 > 28 > 2 > 2 > 0 > 0 > 0 > 1 > 998 > 1 5 255 > 10 15 3 17 19 8 17 21 8 18 20 8 18 22 8 19 23 8 20 24 8 21 25 8 22 26 8 23 27 8 24 28 8 25 27 8 26 28 8 7 29 5 8 30 6 9 14 3 $$$$ 10000027 -OEChem-11110908022D 42 43 0 0 0 0 0 0 0999 V2000 3.0000 1.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 2.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 3.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6401 -2.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 -3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 8 23 2 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 19 2 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 10000027 > 1 > 676 > 7 > 1 > 6 > AAADceB6OABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQQAAADAyB2ACyx4BABAqIAqRSQHDCCAAkKhAIiBsHbMgOJjKktZuDOSDk0BEI6YeaybCeCAABAAAAMAAQAAIAAABgAAAAAAAAAA== > N-[4-acetyl-2-(2-methylsulfonylphenoxy)phenyl]methanesulfonamide > N-[4-acetyl-2-(2-methylsulfonylphenoxy)phenyl]methanesulfonamide > N-[4-acetyl-2-(2-methylsulfonylphenoxy)phenyl]methanesulfonamide > N-[4-ethanoyl-2-(2-methylsulfonylphenoxy)phenyl]methanesulfonamide > N-[4-acetyl-2-(2-mesylphenoxy)phenyl]methanesulfonamide > InChI=1S/C16H17NO6S2/c1-11(18)12-8-9-13(17-25(3,21)22)15(10-12)23-14-6-4-5-7-16(14)24(2,19)20/h4-10,17H,1-3H3 > NNXRNGYWQJUILQ-UHFFFAOYSA-N > 1.3 > 383.049729 > C16H17NO6S2 > 383.43928 > CC(=O)C1=CC(=C(C=C1)NS(=O)(=O)C)OC2=CC=CC=C2S(=O)(=O)C > CC(=O)C1=CC(=C(C=C1)NS(=O)(=O)C)OC2=CC=CC=C2S(=O)(=O)C > 107 > 383.049729 > 0 > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 1 5 255 > 10 13 8 10 17 8 11 12 8 11 14 8 12 16 8 13 19 8 14 15 8 15 18 8 16 18 8 17 21 8 19 22 8 21 22 8 $$$$ 10000028 -OEChem-11110908022D 50 53 0 0 0 0 0 0 0999 V2000 6.6865 -1.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 2.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 1.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -0.4859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -1.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4464 -0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4464 1.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5197 2.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3525 -0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3525 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -1.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 3.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -0.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -3.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 -1.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 2.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 3.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 2.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8882 -0.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8882 1.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -1.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -1.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -1.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 1.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2234 -1.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2234 2.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3518 3.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 3.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4784 3.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -3.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 -1.3796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -3.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 1.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -4.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 40 1 0 0 0 0 2 10 1 0 0 0 0 2 41 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 11 19 2 0 0 0 0 11 21 1 0 0 0 0 12 20 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 23 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 36 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 38 1 0 0 0 0 22 27 2 0 0 0 0 22 39 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 10000028 > 1 > 522 > 4 > 2 > 5 > AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAHgAACAAADAyBmAAyxsMAAgCIAqRSQACCAAAlIgAIiAEFbMgKJn7SlZOEcchm4BnY2Ufa2POOyQADQgAaEACSAAaEADQgAAAAAAAAAA== > 1-[1,4-dihydroxy-3-(N-phenylanilino)-2-naphthyl]propan-1-one > 1-[1,4-dihydroxy-3-(N-phenylanilino)-2-naphthyl]-1-propanone > 1-[1,4-dihydroxy-3-(N-phenylanilino)naphthalen-2-yl]propan-1-one > 1-[3-(diphenylamino)-1,4-dihydroxy-naphthalen-2-yl]propan-1-one > 1-[1,4-dihydroxy-3-(N-phenylanilino)-2-naphthyl]propan-1-one > InChI=1S/C25H21NO3/c1-2-21(27)22-23(25(29)20-16-10-9-15-19(20)24(22)28)26(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-16,28-29H,2H2,1H3 > NWQLXALWSUXZMB-UHFFFAOYSA-N > 6.4 > 383.152144 > C25H21NO3 > 383.43914 > CCC(=O)C1=C(C2=CC=CC=C2C(=C1N(C3=CC=CC=C3)C4=CC=CC=C4)O)O > CCC(=O)C1=C(C2=CC=CC=C2C(=C1N(C3=CC=CC=C3)C4=CC=CC=C4)O)O > 60.8 > 383.152144 > 0 > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 30 > 1 5 255 > 11 19 8 11 21 8 12 20 8 12 22 8 14 17 8 15 18 8 17 18 8 19 24 8 20 25 8 21 26 8 22 27 8 24 28 8 25 29 8 26 28 8 27 29 8 5 6 8 5 8 8 6 10 8 7 14 8 7 8 8 7 9 8 9 10 8 9 15 8 $$$$ 10000029 -OEChem-11110908022D 53 56 0 1 0 0 0 0 0999 V2000 5.7909 -4.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -6.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 1.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -4.4733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 -5.4244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 0.3174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -3.8855 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2218 -3.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -3.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 4.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 4.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 5.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 -2.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 -2.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 5.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 6.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -4.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 3.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 -5.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0655 -1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 2.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -3.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -3.8347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1498 -3.8347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4062 -3.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 4.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 4.1378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 4.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 6.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 5.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 5.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9382 6.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 6.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 6.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 4.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 3.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 -5.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 -1.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 -1.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -3.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -3.9727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -4.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 2.5207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 3.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 -0.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 0.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 20 2 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 44 1 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 M END > 10000029 > 1 > 687 > 4 > 2 > 5 > AAADceB7OAAAAAAAAAAAAAAAAAAAAeMEAAAwAAAAAAAAAGABAAAAHgAQAAAADYyBmAQzwIPAAACIAqVSUACCAAAhAgAIiAGIZIiIYDLAkbGUIAholyLIyAcYiMCOiAAAQAAQAAAQAACAACAAASAACAAAAA== > 4-cyclopentyl-N-(1-methyl-2,4-dioxo-spiro[imidazolidine-5,2'-indane]-5'-yl)-2-oxo-butanamide > 4-cyclopentyl-N-(1-methyl-2,4-dioxo-5'-spiro[imidazolidine-5,2'-indane]yl)-2-oxobutanamide > 4-cyclopentyl-N-(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)-2-oxobutanamide > 4-cyclopentyl-N-(1'-methyl-2',4'-dioxo-spiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)-2-oxo-butanamide > 4-cyclopentyl-N-(2,4-diketo-1-methyl-spiro[imidazolidine-5,2'-indane]-5'-yl)-2-keto-butyramide > InChI=1S/C21H25N3O4/c1-24-20(28)23-19(27)21(24)11-14-7-8-16(10-15(14)12-21)22-18(26)17(25)9-6-13-4-2-3-5-13/h7-8,10,13H,2-6,9,11-12H2,1H3,(H,22,26)(H,23,27,28) > KTFGMODFESPYDR-UHFFFAOYSA-N > 2.5 > 383.184506 > C21H25N3O4 > 383.4409 > CN1C(=O)NC(=O)C12CC3=C(C2)C=C(C=C3)NC(=O)C(=O)CCC4CCCC4 > CN1C(=O)NC(=O)C12CC3=C(C2)C=C(C=C3)NC(=O)C(=O)CCC4CCCC4 > 95.6 > 383.184506 > 0 > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 1 5 255 > 14 15 8 14 21 8 15 22 8 21 25 8 22 26 8 25 26 8 8 18 3 $$$$ 10000030 -OEChem-11110908022D 53 57 0 0 0 0 0 0 0999 V2000 7.0075 -3.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8485 -2.0588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 -2.0563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 -1.1106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0290 -0.3605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -2.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 -3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 -3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 -2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 -1.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 -1.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7996 -2.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5427 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4938 -2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2369 -1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0780 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7722 0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7232 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 2.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 3.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 -3.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -4.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 -3.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6472 -4.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1460 -0.9789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -0.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 -1.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 -2.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9824 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2027 -2.5552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7600 -0.9528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0063 -0.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8118 -1.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5655 -1.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5894 0.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3690 0.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 0.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2836 0.6904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 0.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5316 -0.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3129 -0.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9148 0.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 2.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 4.0149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 4.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 23 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 6 17 2 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 10000030 > 1 > 631 > 5 > 2 > 4 > AAADceB7sAAAAAAAAAAAAAAAGAAAAWLEgAAsAAAAAAAWAAAB4AAAHgAYAAAADYzhngYztJPjBECqA69y8AKSDAIlIAAduSHuTNiOZjLE/f+XnSj0zxPY6YecFwIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > N-[5-(1-ethylpiperidine-4-carbonyl)spiro[1,4-dihydropyrrolo[3,4-c]pyrazole-6,1'-cyclopropane]-3-yl]furan-2-carboxamide > N-[5-[(1-ethyl-4-piperidinyl)-oxomethyl]-3-spiro[1,4-dihydropyrrolo[3,4-c]pyrazole-6,1'-cyclopropane]yl]-2-furancarboxamide > N-[5-(1-ethylpiperidine-4-carbonyl)spiro[1,4-dihydropyrrolo[3,4-c]pyrazole-6,1'-cyclopropane]-3-yl]furan-2-carboxamide > N-[5-(1-ethylpiperidin-4-yl)carbonylspiro[1,4-dihydropyrrolo[3,4-c]pyrazole-6,1'-cyclopropane]-3-yl]furan-2-carboxamide > N-[5-(1-ethylisonipecotoyl)spiro[1,4-dihydropyrrolo[3,4-c]pyrazole-6,1'-cyclopropane]-3-yl]-2-furamide > InChI=1S/C20H25N5O3/c1-2-24-9-5-13(6-10-24)19(27)25-12-14-16(20(25)7-8-20)22-23-17(14)21-18(26)15-4-3-11-28-15/h3-4,11,13H,2,5-10,12H2,1H3,(H2,21,22,23,26) > RGJGHEGPMXEARE-UHFFFAOYSA-N > 0.9 > 383.19574 > C20H25N5O3 > 383.4442 > CCN1CCC(CC1)C(=O)N2CC3=C(C24CC4)NN=C3NC(=O)C5=CC=CO5 > CCN1CCC(CC1)C(=O)N2CC3=C(C24CC4)NN=C3NC(=O)C5=CC=CO5 > 94.5 > 383.19574 > 0 > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 1 5 255 > 12 14 8 14 17 8 25 26 8 26 27 8 27 28 8 3 25 8 3 28 8 5 12 8 5 6 8 6 17 8 $$$$ 10000031 -OEChem-11110908022D 50 53 0 0 0 0 0 0 0999 V2000 5.0611 3.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 2.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 0.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 2.0657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 3.3258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 3.3258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 2.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1165 2.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8596 2.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3244 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -2.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -2.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -2.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 2.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8107 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2754 0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0186 1.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -3.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 2.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9670 0.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5684 0.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4674 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7307 3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8636 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 -2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2714 2.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4043 0.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6082 1.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 -3.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1104 -3.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -4.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 1.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.6162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 21 2 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 10000031 > 1 > 509 > 4 > 2 > 6 > AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgAYAAAADAjBngQywJLiAACqAyVyUACSBAQlEgAauKE4dNgIYLLA1ZGUIQhgmADIyYcYiICOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA== > N-[5-[(4-methylanilino)methyl]-4-phenyl-triazol-1-yl]benzamide > N-[5-[(4-methylanilino)methyl]-4-phenyl-1-triazolyl]benzamide > N-[5-[(4-methylanilino)methyl]-4-phenyltriazol-1-yl]benzamide > N-[5-[[(4-methylphenyl)amino]methyl]-4-phenyl-1,2,3-triazol-1-yl]benzamide > N-[4-phenyl-5-(p-toluidinomethyl)triazol-1-yl]benzamide > InChI=1S/C23H21N5O/c1-17-12-14-20(15-13-17)24-16-21-22(18-8-4-2-5-9-18)25-27-28(21)26-23(29)19-10-6-3-7-11-19/h2-15,24H,16H2,1H3,(H,26,29) > FTYBLYWDUVCPNG-UHFFFAOYSA-N > 4.5 > 383.17461 > C23H21N5O > 383.44574 > CC1=CC=C(C=C1)NCC2=C(N=NN2NC(=O)C3=CC=CC=C3)C4=CC=CC=C4 > CC1=CC=C(C=C1)NCC2=C(N=NN2NC(=O)C3=CC=CC=C3)C4=CC=CC=C4 > 71.8 > 383.17461 > 0 > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 1 5 255 > 10 14 8 10 15 8 11 12 8 11 13 8 12 17 8 13 18 8 14 20 8 15 21 8 16 17 8 16 18 8 2 6 8 2 7 8 20 23 8 21 23 8 22 25 8 22 26 8 25 27 8 26 28 8 27 29 8 28 29 8 5 6 8 5 9 8 7 9 8 $$$$ 10000032 -OEChem-11110908022D 50 53 0 0 0 0 0 0 0999 V2000 7.1962 1.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 5.7898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 5.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 4.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 5.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7060 6.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1046 3.7821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3970 6.5641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 2 34 1 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 3 40 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 4 43 1 0 0 0 0 5 19 2 0 0 0 0 5 22 1 0 0 0 0 6 21 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 21 2 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 10000032 > 1 > 510 > 4 > 3 > 7 > AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHgAQAAAADAjBngQ98JbJkACoAzd3dACCgC21EqAJ2aE4dNiIaHLA3ZGUIQholgLIyacYiMCOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA== > 3-(2-anilino-4-pyridyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide > 3-(2-anilino-4-pyridyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide > 3-(2-anilinopyridin-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide > N-[2-(1H-imidazol-5-yl)ethyl]-3-(2-phenylazanylpyridin-4-yl)benzamide > 3-(2-anilino-4-pyridyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide > InChI=1S/C23H21N5O/c29-23(26-12-10-21-15-24-16-27-21)19-6-4-5-17(13-19)18-9-11-25-22(14-18)28-20-7-2-1-3-8-20/h1-9,11,13-16H,10,12H2,(H,24,27)(H,25,28)(H,26,29) > UBFXEQOUIIFPIY-UHFFFAOYSA-N > 3.8 > 383.17461 > C23H21N5O > 383.44574 > C1=CC=C(C=C1)NC2=NC=CC(=C2)C3=CC(=CC=C3)C(=O)NCCC4=CN=CN4 > C1=CC=C(C=C1)NC2=NC=CC(=C2)C3=CC(=CC=C3)C(=O)NCCC4=CN=CN4 > 82.7 > 383.17461 > 0 > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 1 5 255 > 10 13 8 10 16 8 11 21 8 12 17 8 12 20 8 15 18 8 16 18 8 17 19 8 20 22 8 24 25 8 24 26 8 25 27 8 26 28 8 27 29 8 28 29 8 3 11 8 3 23 8 5 19 8 5 22 8 6 21 8 6 23 8 9 13 8 9 15 8 $$$$ 10000033 -OEChem-11110908022D 54 57 0 1 0 0 0 0 0999 V2000 2.0000 1.2872 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7615 -0.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2098 1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2779 -0.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9640 -1.6320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7052 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7274 -0.7834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5372 -3.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 -3.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5934 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7960 -2.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4732 -2.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5027 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5367 0.7002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5708 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7615 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 2.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 2.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0203 2.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 3.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3132 3.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7458 -3.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6465 -0.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3251 -3.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1285 -3.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4362 -3.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2831 -4.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1751 -0.0689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3302 0.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3873 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0080 -1.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2025 -2.1741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9254 -3.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6790 -0.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 2.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 -0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1999 1.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4896 2.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 2.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 0.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6192 3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 3.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 2.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 2.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4737 4.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 0.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 7 2 1 1 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 14 4 1 6 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 10000033 > 1 > 522 > 5 > 1 > 7 > AAADceB6MQAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAABQAAAHwAACAAADVThmAYwCIMABgCIAiDSCAICAAAgAAAIiAFICIgLJjKAlRCHcAAkwAGbmAe4yPCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA== > [(3R)-quinuclidin-3-yl] (2S)-2-[4-(2-fluoroethyl)phenyl]-2-hydroxy-2-phenyl-acetate > (2S)-2-[4-(2-fluoroethyl)phenyl]-2-hydroxy-2-phenylacetic acid [(3R)-3-quinuclidinyl] ester > [(8R)-1-azabicyclo[2.2.2]octan-8-yl] (2S)-2-[4-(2-fluoroethyl)phenyl]-2-hydroxy-2-phenylacetate > [(8R)-1-azabicyclo[2.2.2]octan-8-yl] (2S)-2-[4-(2-fluoroethyl)phenyl]-2-hydroxy-2-phenyl-ethanoate > (2S)-2-[4-(2-fluoroethyl)phenyl]-2-hydroxy-2-phenyl-acetic acid [(3R)-quinuclidin-3-yl] ester > InChI=1S/C23H26FNO3/c24-13-10-17-6-8-20(9-7-17)23(27,19-4-2-1-3-5-19)22(26)28-21-16-25-14-11-18(21)12-15-25/h1-9,18,21,27H,10-16H2/t21-,23-/m0/s1 > AXYNUUVRRMNNRY-GMAHTHKFSA-N > 3.9 > 383.189672 > C23H26FNO3 > 383.455843 > C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=C(C=C4)CCF)O > C1CN2CCC1[C@H](C2)OC(=O)[C@](C3=CC=CC=C3)(C4=CC=C(C=C4)CCF)O > 49.8 > 383.189672 > 0 > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 15 17 8 15 18 8 16 19 8 16 20 8 17 21 8 18 22 8 19 24 8 7 2 5 20 25 8 21 23 8 22 23 8 24 27 8 25 27 8 14 4 6 $$$$ 10000034 -OEChem-11110908022D 57 62 0 1 0 0 0 0 0999 V2000 3.6123 -1.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 2.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8206 -0.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7662 -0.4838 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2241 0.1764 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5137 1.7935 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6230 1.2344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1446 0.1764 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7185 0.8961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6502 0.8961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7400 0.7589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5048 1.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 -0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1884 2.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2728 1.2508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8550 1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 -0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 -0.8176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0680 2.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8010 2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 2.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6574 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9012 0.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 1.5192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9202 2.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4354 0.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 -0.8033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4713 2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6942 2.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0850 1.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 -0.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 -0.8777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 0.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 -0.5628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -1.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 1.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 2.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 1.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -1.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5806 -1.8842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8049 -1.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3935 2.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6631 3.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 -2.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -3.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -3.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 1 27 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 27 2 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 6 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 19 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 6 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 1 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 6 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 10000034 > 1 > 865 > 5 > 0 > 2 > AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YMGDBgAWAFjAAAAAHgAAAAAADzzhgAYCCAMABACIAoDSCAAAAAAgAAAAAAEIAAgAABoAgQAGAAAEgACAAAG8z/D/gAAAAAAAAADAAAYAACAAASAACQAAAA== > InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5-10H2,2-4H3/t13-,14-,16+,17?,19+,20?,21-,22?,23?/m0/s1 > CKNLFSFBGRRFCB-URIDCEOUSA-N > 1.3 > 383.209658 > C23H29NO4 > 383.48066 > CC(=O)OC1CC2(CN(C3C4C(=O)C5CC6C3(C1)C2C(=O)CC64CC5=C)C)C > CC(=O)O[C@H]1C[C@]2(CN(C3C4C(=O)[C@H]5C[C@H]6C3(C1)[C@@H]2C(=O)CC64CC5=C)C)C > 63.7 > 383.209658 > 0 > 28 > 5 > 4 > 0 > 0 > 0 > 1 > 2 > 1 5 255 > 22 1 5 10 19 3 11 32 6 12 24 5 17 41 6 9 5 3 6 14 3 7 15 3 8 29 6 $$$$ 10000035 -OEChem-11110908022D 57 60 0 1 0 0 0 0 0999 V2000 7.7619 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 3.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.8393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0938 -0.6515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5716 -2.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8350 -1.6175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2619 0.1073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8259 0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 -0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3259 -0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3526 0.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4671 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4852 -3.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.8393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7619 2.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 2.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 3.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6280 -2.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6707 0.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3628 0.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5159 0.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4118 -0.6722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 -1.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8736 -0.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5965 -1.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9515 0.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5131 0.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4023 -4.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0837 -3.6594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8505 -3.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2330 -3.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0516 -3.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7373 -2.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 2.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 3.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 2.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 2.4933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 3.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 4.1083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 3.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 6 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 1 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 10000035 > 1 > 662 > 4 > 0 > 6 > AAADceB6OAAAAAAAAAAAAAAAAAAAAeMEAAAwYAAAAAAAAFgBAAAAHgAAAAAADzzhmAYyCIMABACIAiHSGACCAAAkAAAIiAGIBMgKIDKAlTGHIQhkhiCYiYedyPCPgAAAAAAQAACAAAIAADAAAYAADAAAAA== > [(1S,2R,4S)-1,7,7-trimethylnorbornan-2-yl] (2R)-2-(1,3-dioxoisoindolin-2-yl)pentanoate > (2R)-2-(1,3-dioxo-2-isoindolinyl)pentanoic acid [(1S,2R,4S)-1,7,7-trimethyl-2-norbornanyl] ester > [(1S,4S,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)pentanoate > [(1S,4S,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)pentanoate > (2R)-2-phthalimidovaleric acid [(1S,2R,4S)-1,7,7-trimethylnorbornan-2-yl] ester > InChI=1S/C23H29NO4/c1-5-8-17(24-19(25)15-9-6-7-10-16(15)20(24)26)21(27)28-18-13-14-11-12-23(18,4)22(14,2)3/h6-7,9-10,14,17-18H,5,8,11-13H2,1-4H3/t14-,17+,18+,23+/m0/s1 > SSNHICHHJKGBRM-ZFTZODIFSA-N > 5.1 > 383.209658 > C23H29NO4 > 383.48066 > CCCC(C(=O)OC1CC2CCC1(C2(C)C)C)N3C(=O)C4=CC=CC=C4C3=O > CCC[C@H](C(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C)N3C(=O)C4=CC=CC=C4C3=O > 63.7 > 383.209658 > 0 > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 9 1 5 17 18 6 22 23 8 22 25 8 23 26 8 25 27 8 26 28 8 27 28 8 6 13 6 8 29 5 $$$$ 10000036 -OEChem-11110908022D 57 59 0 1 0 0 0 0 0999 V2000 6.3052 -0.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8910 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 1.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 1.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 2.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 3.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 4.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 4.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 5.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 5.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 0.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -0.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 0.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 1.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 1.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 2.4991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 1.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 1.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3262 0.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 0.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 2.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3154 2.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 3.4846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8006 4.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 5.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3814 5.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 6.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -6.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 10000036 > 1 > 493 > 4 > 0 > 9 > AAADceB6OAAAAAAAAAAAAAAAAABYAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADgzBmAYyxoMABACIAiVSUACCCAAhIAAIiAEPTIgOJzrEsZuFMChlxhXY6Ae46MyPAEAACAAAEAAAgAAQAAAgAAAAAAAAAA== > 3-ethyl-3-(3-phenylpropyl)-1-(2,4,6-trimethoxyphenyl)azetidin-2-one > 3-ethyl-3-(3-phenylpropyl)-1-(2,4,6-trimethoxyphenyl)-2-azetidinone > 3-ethyl-3-(3-phenylpropyl)-1-(2,4,6-trimethoxyphenyl)azetidin-2-one > 3-ethyl-3-(3-phenylpropyl)-1-(2,4,6-trimethoxyphenyl)azetidin-2-one > 3-ethyl-3-(3-phenylpropyl)-1-(2,4,6-trimethoxyphenyl)azetidin-2-one > InChI=1S/C23H29NO4/c1-5-23(13-9-12-17-10-7-6-8-11-17)16-24(22(23)25)21-19(27-3)14-18(26-2)15-20(21)28-4/h6-8,10-11,14-15H,5,9,12-13,16H2,1-4H3 > RZSADZPNOGPQHK-UHFFFAOYSA-N > 4.5 > 383.209658 > C23H29NO4 > 383.48066 > CCC1(CN(C1=O)C2=C(C=C(C=C2OC)OC)OC)CCCC3=CC=CC=C3 > CCC1(CN(C1=O)C2=C(C=C(C=C2OC)OC)OC)CCCC3=CC=CC=C3 > 48 > 383.209658 > 0 > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 12 15 8 12 16 8 15 18 8 16 19 8 17 21 8 17 22 8 18 20 8 19 20 8 21 23 8 22 24 8 23 27 8 24 27 8 6 10 3 $$$$ 10000037 -OEChem-11110908022D 54 57 0 0 0 0 0 0 0999 V2000 4.9889 -2.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -3.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -2.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 3.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -3.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 4.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 4.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -4.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 4.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -4.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -0.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 1.3726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 1.5012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 2.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -0.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -2.2425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -2.2425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -3.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 3.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0243 2.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 -3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 -3.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 5.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5276 4.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 -5.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 -5.0527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 5.4299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -5.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3819 -4.8406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -4.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 10000037 > 1 > 557 > 2 > 0 > 7 > AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgBUAAAHgAAAAAADAzhmAYyBoMABACIAiVSUACCCAAkIgAIiAEODMgMJjKEtRuGOSjkxhGIqYec2IKOoAAAAAAQAABAAAAAACAAAAAAAAAAAA== > (3E)-3-phenethylidene-2-[(4-propoxyphenyl)methyl]isoindolin-1-one > (3E)-3-phenethylidene-2-[(4-propoxyphenyl)methyl]-1-isoindolinone > (3E)-3-phenethylidene-2-[(4-propoxyphenyl)methyl]isoindol-1-one > (3E)-3-phenethylidene-2-[(4-propoxyphenyl)methyl]isoindol-1-one > (3E)-3-phenethylidene-2-(4-propoxybenzyl)isoindolin-1-one > InChI=1S/C26H25NO2/c1-2-18-29-22-15-12-21(13-16-22)19-27-25(17-14-20-8-4-3-5-9-20)23-10-6-7-11-24(23)26(27)28/h3-13,15-17H,2,14,18-19H2,1H3/b25-17+ > JLSZXXQMLPAVQC-KOEQRZSOSA-N > 5.7 > 383.188529 > C26H25NO2 > 383.4822 > CCCOC1=CC=C(C=C1)CN2C(=CCC3=CC=CC=C3)C4=CC=CC=C4C2=O > CCCOC1=CC=C(C=C1)CN2/C(=C/CC3=CC=CC=C3)/C4=CC=CC=C4C2=O > 29.5 > 383.188529 > 0 > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 1 5 255 > 10 16 8 10 17 8 11 14 8 13 15 8 14 15 8 16 19 8 17 20 8 18 22 8 18 23 8 19 21 8 20 21 8 22 25 8 23 26 8 25 28 8 26 28 8 5 11 8 5 7 8 7 13 8 $$$$ 10000038 -OEChem-11110908022D 54 56 0 0 0 0 0 0 0999 V2000 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 2 23 2 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 19 2 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 10000038 > 1 > 566 > 3 > 0 > 7 > AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAEAAAADgiBmAAyCIAQAACoAyDyCAACAAAkAAAIiAEwCMgIJjKAFRCAMQAkwAEIiYeIyOCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [(E)-(1,2,2-trimethyl-4,4-diphenyl-but-3-enylidene)amino] benzoate > benzoic acid [(E)-(1,2,2-trimethyl-4,4-diphenylbut-3-enylidene)amino] ester > [(E)-(3,3-dimethyl-5,5-diphenylpent-4-en-2-ylidene)amino] benzoate > [(E)-(3,3-dimethyl-5,5-diphenyl-pent-4-en-2-ylidene)amino] benzoate > benzoic acid [(E)-(1,2,2-trimethyl-4,4-diphenyl-but-3-enylidene)amino] ester > InChI=1S/C26H25NO2/c1-20(27-29-25(28)23-17-11-6-12-18-23)26(2,3)19-24(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-19H,1-3H3/b27-20+ > UKYKXQXQIHNEJS-NHFJDJAPSA-N > 7 > 383.188529 > C26H25NO2 > 383.4822 > CC(=NOC(=O)C1=CC=CC=C1)C(C)(C)C=C(C2=CC=CC=C2)C3=CC=CC=C3 > C/C(=N\OC(=O)C1=CC=CC=C1)/C(C)(C)C=C(C2=CC=CC=C2)C3=CC=CC=C3 > 38.7 > 383.188529 > 0 > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 1 5 255 > 10 13 8 10 15 8 11 14 8 11 16 8 13 17 8 14 18 8 15 19 8 16 20 8 17 21 8 18 22 8 19 21 8 20 22 8 24 25 8 24 26 8 25 27 8 26 28 8 27 29 8 28 29 8 $$$$ 10000039 -OEChem-11110908022D 57 59 0 1 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 1 0 0 0 0 2 49 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 10000039 > 1 > 454 > 5 > 2 > 8 > AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQCAAADCzhmAYyxoPABgCIAiVSUACCCAAhIgAIiIGObIgMdjLEsbuUcChm1hHI6Aey0AIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)butanamide > 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-(4-phenyl-1-piperazinyl)butanamide > 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)butanamide > 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)butanamide > 4-hydroxy-N-p-anisyl-2-(4-phenylpiperazino)butyramide > InChI=1S/C22H29N3O3/c1-28-20-9-7-18(8-10-20)17-23-22(27)21(11-16-26)25-14-12-24(13-15-25)19-5-3-2-4-6-19/h2-10,21,26H,11-17H2,1H3,(H,23,27) > OTTABHZTXCDGMJ-UHFFFAOYSA-N > 2.4 > 383.220892 > C22H29N3O3 > 383.48396 > COC1=CC=C(C=C1)CNC(=O)C(CCO)N2CCN(CC2)C3=CC=CC=C3 > COC1=CC=C(C=C1)CNC(=O)C(CCO)N2CCN(CC2)C3=CC=CC=C3 > 65 > 383.220892 > 0 > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 1 5 255 > 14 16 8 14 17 8 16 19 8 17 20 8 19 22 8 20 22 8 21 23 8 21 24 8 23 25 8 24 26 8 25 27 8 26 27 8 9 4 3 $$$$ 10000040 -OEChem-11110908022D 57 59 0 0 0 0 0 0 0999 V2000 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 27 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 6 54 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 10000040 > 1 > 468 > 5 > 1 > 8 > AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAACAzhkAYyxoPABACIACVSUACCCAAhIgAIiAAPbIgOZiLEsZuXOCjm1BnY6AeQUAMAAAAAAgAAEAAAAAAEAAAgAAAAAAAAAA== > N-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]acetamide > N-[3-[3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy]phenyl]acetamide > N-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]acetamide > N-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanamide > N-[3-[3-[4-(2-methoxyphenyl)piperazino]propoxy]phenyl]acetamide > InChI=1S/C22H29N3O3/c1-18(26)23-19-7-5-8-20(17-19)28-16-6-11-24-12-14-25(15-13-24)21-9-3-4-10-22(21)27-2/h3-5,7-10,17H,6,11-16H2,1-2H3,(H,23,26) > PDKUFFOWESQNQA-UHFFFAOYSA-N > 3 > 383.220892 > C22H29N3O3 > 383.48396 > CC(=O)NC1=CC(=CC=C1)OCCCN2CCN(CC2)C3=CC=CC=C3OC > CC(=O)NC1=CC(=CC=C1)OCCCN2CCN(CC2)C3=CC=CC=C3OC > 54 > 383.220892 > 0 > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 1 5 255 > 13 15 8 13 16 8 15 17 8 16 18 8 17 19 8 18 19 8 20 22 8 20 23 8 22 24 8 23 25 8 24 26 8 25 26 8 $$$$ 10000041 -OEChem-11110908022D 54 58 0 1 0 0 0 0 0999 V2000 10.4111 -1.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 -1.2191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2971 1.1820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9475 3.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 -2.4112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0559 -1.4118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9567 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 -3.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9959 -2.2185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7672 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6789 -2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7598 -0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7575 -0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5281 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5101 -0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2876 0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4111 -0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9111 1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3120 -0.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9111 1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5346 0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0646 -0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5251 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0623 -0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2941 0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7363 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -2.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3885 -1.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 -3.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 -3.7387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5763 -2.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 -0.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -1.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 0.4872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 0.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 0.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -0.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 1.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 1.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2260 -3.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1023 -3.4018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1317 -2.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9025 -1.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9363 0.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6421 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1801 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9196 -1.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5151 -0.9596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8858 0.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 17 2 0 0 0 0 3 19 1 0 0 0 0 4 29 3 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 10000041 > 1 > 748 > 4 > 0 > 1 > AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAABcgAAAABwAAAHgAAAAAADyzBngQ+wJMIEAC4B7R3RACigCA1EiAI2CE4dNgI4PrAlZGUIYhggADIyc8cicCPgAACAAAQAAAAAASAACAAAAAAAAAAAA== > InChI=1S/C25H25N3O/c1-15-17-9-18(12-25(2,3)11-17)28(15)19-10-22-23(27-14-19)8-7-20-16(13-26)5-4-6-21(20)24(22)29/h4-8,10,14-15,17-18H,9,11-12H2,1-3H3 > GFNRKMWOOLHGRN-UHFFFAOYSA-N > 5.2 > 383.199762 > C25H25N3O > 383.4855 > CC1C2CC(N1C3=CN=C4C=CC5=C(C=CC=C5C(=O)C4=C3)C#N)CC(C2)(C)C > CC1C2CC(N1C3=CN=C4C=CC5=C(C=CC=C5C(=O)C4=C3)C#N)CC(C2)(C)C > 57 > 383.199762 > 0 > 29 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 15 16 8 15 17 8 16 18 8 18 19 8 18 20 8 19 21 8 20 22 8 21 23 8 22 24 8 22 25 8 23 24 8 24 26 8 25 27 8 26 28 8 27 28 8 3 17 8 3 19 8 5 8 3 6 8 3 9 14 3 $$$$ 10000042 -OEChem-11110908022D 54 57 0 0 0 0 0 0 0999 V2000 6.3301 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 5.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 3.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 5.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 -0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 2.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 6.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 3.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 5.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 6.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 32 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 18 2 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 16 2 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 10000042 > 1 > 467 > 4 > 2 > 8 > AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAzhngYyxvLIFACgAyRiRACCiCAhIiAImKA+bJgOJuLE8duHPCjm0BnY6AeQ0IMOAAAAAgACAAAAAAAEAAQAAAAAAAAAAA== > N-[3-[2-(benzylamino)ethoxy]phenyl]-2-methyl-quinolin-4-amine > N-[3-[2-(benzylamino)ethoxy]phenyl]-2-methyl-4-quinolinamine > N-[3-[2-(benzylamino)ethoxy]phenyl]-2-methylquinolin-4-amine > 2-methyl-N-[3-[2-(phenylmethylamino)ethoxy]phenyl]quinolin-4-amine > benzyl-[2-[3-[(2-methyl-4-quinolyl)amino]phenoxy]ethyl]amine > InChI=1S/C25H25N3O/c1-19-16-25(23-12-5-6-13-24(23)27-19)28-21-10-7-11-22(17-21)29-15-14-26-18-20-8-3-2-4-9-20/h2-13,16-17,26H,14-15,18H2,1H3,(H,27,28) > KQXDPLXNOGCKIJ-UHFFFAOYSA-N > 5.2 > 383.199762 > C25H25N3O > 383.4855 > CC1=NC2=CC=CC=C2C(=C1)NC3=CC(=CC=C3)OCCNCC4=CC=CC=C4 > CC1=NC2=CC=CC=C2C(=C1)NC3=CC(=CC=C3)OCCNCC4=CC=CC=C4 > 46.2 > 383.199762 > 0 > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 1 5 255 > 10 13 8 14 16 8 14 21 8 15 20 8 17 25 8 17 26 8 18 22 8 19 23 8 20 22 8 21 23 8 25 27 8 26 28 8 27 29 8 28 29 8 4 13 8 4 7 8 5 10 8 5 6 8 6 15 8 6 7 8 7 18 8 9 16 8 9 19 8 $$$$ 10000043 -OEChem-11110908022D 57 59 0 1 0 0 0 0 0999 V2000 6.2781 0.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 4.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.6909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.3003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.7403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3211 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.5341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6318 0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 2.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 3.3936 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7321 -2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 1.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 3.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 3.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 0.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -0.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -0.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 0.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 1.9908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 1.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 2.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 3.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1738 -1.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 -1.7399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0968 -0.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 3.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 0.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 3.7941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7561 2.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 4.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 2.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 1.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 3.7294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4631 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3812 4.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 49 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 15 2 0 0 0 0 5 23 1 0 0 0 0 6 21 1 0 0 0 0 6 23 2 0 0 0 0 7 21 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 10000043 > 1 > 449 > 6 > 2 > 10 > AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgAQCAAADDzhnwY38L9MFgCgAyZjZACCgC0xEKAJ2CAoXJiKfiLA+ViXdAgswAPYqCeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (7R,8S)-7-(6-aminopurin-9-yl)-8-benzyloxy-nonan-2-ol > (7R,8S)-7-(6-aminopurin-9-yl)-8-benzyloxy-2-nonanol > (7R,8S)-7-(6-aminopurin-9-yl)-8-phenylmethoxynonan-2-ol > (7R,8S)-7-(6-aminopurin-9-yl)-8-phenylmethoxy-nonan-2-ol > (7R,8S)-7-adenin-9-yl-8-benzoxy-nonan-2-ol > InChI=1S/C21H29N5O2/c1-15(27)8-6-7-11-18(16(2)28-12-17-9-4-3-5-10-17)26-14-25-19-20(22)23-13-24-21(19)26/h3-5,9-10,13-16,18,27H,6-8,11-12H2,1-2H3,(H2,22,23,24)/t15?,16-,18+/m0/s1 > WIGQBFAJTZVETE-BSRYDQRCSA-N > 2.8 > 383.232125 > C21H29N5O2 > 383.48726 > CC(CCCCC(C(C)OCC1=CC=CC=C1)N2C=NC3=C2N=CN=C3N)O > C[C@@H]([C@@H](CCCCC(C)O)N1C=NC2=C1N=CN=C2N)OCC3=CC=CC=C3 > 99.1 > 383.232125 > 0 > 28 > 2 > 1 > 0 > 0 > 0 > 1 > 3 > 1 5 255 > 10 1 5 15 18 8 18 21 8 17 2 3 22 24 8 22 25 8 24 26 8 25 27 8 26 28 8 27 28 8 3 15 8 3 16 8 4 16 8 4 18 8 5 15 8 5 23 8 6 21 8 6 23 8 8 9 6 $$$$ 10000044 -OEChem-11110908022D 67 65 0 1 0 0 0 0 0999 V2000 6.1661 0.8660 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.5369 4.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6661 1.7321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6661 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.3059 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0010 5.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 4.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 6.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 5.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 5.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 5.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 5.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 5.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 5.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 5.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5273 5.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8982 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7642 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 6.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 6.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 4.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 4.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 4.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 4.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 6.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 6.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 4.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 4.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 5.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 6.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 6.4819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 4.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 4.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 6.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 6.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 4.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9326 4.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 5.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 5.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5957 6.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7987 6.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4617 4.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6647 4.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3278 6.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5307 6.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3967 4.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1938 4.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2628 6.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0598 6.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2173 4.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0643 4.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8373 5.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2967 0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3011 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0742 0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 16 1 0 0 0 0 2 56 1 0 0 0 0 3 24 1 0 0 0 0 4 67 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > 10000044 > 1 > 250 > 5 > 2 > 15 > AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACCAACADhgAYCAAMAAxAAQAAAAIAAAAAAAAAAAAAIAAACEAIAgAAEAAAAAACQAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > dodecyl-(2-hydroxyethyl)-dimethyl-ammonium; ethyl hydrogen phosphate > dodecyl-(2-hydroxyethyl)-dimethylammonium; ethyl hydrogen phosphate > dodecyl-(2-hydroxyethyl)-dimethylazanium; ethyl hydrogen phosphate > dodecyl-(2-hydroxyethyl)-dimethyl-azanium; ethyl hydrogen phosphate > ethyl hydrogen phosphate; 2-hydroxyethyl-lauryl-dimethyl-ammonium > InChI=1S/C16H36NO.C2H7O4P/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16-18;1-2-6-7(3,4)5/h18H,4-16H2,1-3H3;2H2,1H3,(H2,3,4,5)/q+1;/p-1 > SVVVDWDNCUGWMJ-UHFFFAOYSA-M > 383.28006 > C18H42NO5P > 383.503541 > CCCCCCCCCCCC[N+](C)(C)CCO.CCOP(=O)(O)[O-] > CCCCCCCCCCCC[N+](C)(C)CCO.CCOP(=O)(O)[O-] > 89.8 > 383.28006 > 0 > 25 > 0 > 0 > 0 > 0 > 0 > 2 > 1 > 1 5 255 $$$$ 10000045 -OEChem-11110908022D 52 54 0 1 0 0 0 0 0999 V2000 4.5981 1.4827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -2.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 4.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 5.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 14 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 23 2 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 10000045 > 1 > 528 > 5 > 1 > 9 > AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHAQQQAAADADBWgQ8gdJIEAKgAjBnRHDCgDAxAiAI2Lg4ZJgIIOLA0ZGEIAhgkADIyAcQgIAOgAAAgAAUAAAAAAEAACgAAAAAAAAAAA== > N-(3-aminopropyl)-N-(3-phenylpropyl)isoquinoline-5-sulfonamide > N-(3-aminopropyl)-N-(3-phenylpropyl)-5-isoquinolinesulfonamide > N-(3-aminopropyl)-N-(3-phenylpropyl)isoquinoline-5-sulfonamide > N-(3-azanylpropyl)-N-(3-phenylpropyl)isoquinoline-5-sulfonamide > N-(3-aminopropyl)-N-(3-phenylpropyl)isoquinoline-5-sulfonamide > InChI=1S/C21H25N3O2S/c22-13-6-16-24(15-5-9-18-7-2-1-3-8-18)27(25,26)21-11-4-10-19-17-23-14-12-20(19)21/h1-4,7-8,10-12,14,17H,5-6,9,13,15-16,22H2 > KDOGJVBOXOUZHY-UHFFFAOYSA-N > 3 > 383.166748 > C21H25N3O2S > 383.5071 > C1=CC=C(C=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3 > C1=CC=C(C=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3 > 76.3 > 383.166748 > 0 > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 11 13 8 11 16 8 13 17 8 13 19 8 15 21 8 15 22 8 16 18 8 17 20 8 17 23 8 18 20 8 19 24 8 21 25 8 22 26 8 25 27 8 26 27 8 6 23 8 6 24 8 $$$$