chembl_id	canonical_smiles	standard_inchi	standard_inchi_key
CHEMBL153534	Cc1cc(-c2csc(N=C(N)N)n2)cn1C	InChI=1S/C10H13N5S/c1-6-3-7(4-15(6)2)8-5-16-10(13-8)14-9(11)12/h3-5H,1-2H3,(H4,11,12,13,14)	MFRNFCWYPYSFQQ-UHFFFAOYSA-N
CHEMBL440060	CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O	InChI=1S/C123H212N44O34S/c1-19-63(12)96(164-115(196)81(47-62(10)11)163-119(200)97(68(17)169)165-103(184)70(124)36-42-202-18)118(199)143-52-92(175)147-65(14)100(181)149-67(16)102(183)157-82(48-69-50-136-57-145-69)114(195)162-83(49-90(128)173)106(187)141-51-91(174)146-64(13)99(180)148-66(15)101(182)153-75(31-34-88(126)171)109(190)160-80(46-61(8)9)113(194)161-79(45-60(6)7)112(193)155-73(27-22-39-139-123(134)135)107(188)156-76(32-35-89(127)172)110(191)159-78(44-59(4)5)111(192)154-72(26-21-38-138-122(132)133)104(185)140-53-93(176)150-74(30-33-87(125)170)108(189)158-77(43-58(2)3)105(186)144-55-95(178)166-40-24-29-86(166)120(201)167-41-23-28-85(167)117(198)142-54-94(177)151-84(56-168)116(197)152-71(98(129)179)25-20-37-137-121(130)131/h50,57-68,70-86,96-97,168-169H,19-49,51-56,124H2,1-18H3,(H2,125,170)(H2,126,171)(H2,127,172)(H2,128,173)(H2,129,179)(H,136,145)(H,140,185)(H,141,187)(H,142,198)(H,143,199)(H,144,186)(H,146,174)(H,147,175)(H,148,180)(H,149,181)(H,150,176)(H,151,177)(H,152,197)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,200)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1	RSEQNZQKBMRQNM-VRGFNVLHSA-N
CHEMBL440245	CCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](N)Cc2ccccc2)C(C)C)CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC1=O	InChI=1S/C160H268N50O41/c1-23-27-41-95-134(228)182-88(20)130(224)187-99(45-36-62-177-158(168)169)135(229)183-87(19)129(223)186-97(44-33-35-61-176-121(216)57-51-105(143(237)189-95)198-150(244)112(69-83(13)14)206-156(250)124(84(15)16)208-145(239)106(52-58-122(217)218)196-140(234)101(47-38-64-179-160(172)173)192-149(243)110(67-81(9)10)203-151(245)111(68-82(11)12)204-152(246)114(72-93-75-175-78-181-93)200-133(227)94(162)70-91-39-30-29-31-40-91)138(232)195-104(50-56-119(165)214)144(238)201-108(65-79(5)6)147(241)185-89(21)131(225)188-103(49-55-118(164)213)142(236)194-102(48-54-117(163)212)136(230)184-90(22)132(226)199-113(71-92-74-174-77-180-92)153(247)207-116(76-211)155(249)205-115(73-120(166)215)154(248)193-100(46-37-63-178-159(170)171)139(233)190-98(43-32-34-60-161)141(235)202-109(66-80(7)8)148(242)191-96(42-28-24-2)137(231)197-107(53-59-123(219)220)146(240)210-126(86(18)26-4)157(251)209-125(85(17)25-3)127(221)128(167)222/h29-31,39-40,74-75,77-90,94-116,124-126,211H,23-28,32-38,41-73,76,161-162H2,1-22H3,(H2,163,212)(H2,164,213)(H2,165,214)(H2,166,215)(H2,167,222)(H,174,180)(H,175,181)(H,176,216)(H,182,228)(H,183,229)(H,184,230)(H,185,241)(H,186,223)(H,187,224)(H,188,225)(H,189,237)(H,190,233)(H,191,242)(H,192,243)(H,193,248)(H,194,236)(H,195,232)(H,196,234)(H,197,231)(H,198,244)(H,199,226)(H,200,227)(H,201,238)(H,202,235)(H,203,245)(H,204,246)(H,205,249)(H,206,250)(H,207,247)(H,208,239)(H,209,251)(H,210,240)(H,217,218)(H,219,220)(H4,168,169,177)(H4,170,171,178)(H4,172,173,179)/t85-,86-,87-,88-,89-,90-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,124-,125-,126-/m0/s1	FTKBTEIKPOYCEX-OZSLQWTKSA-N
CHEMBL440249	CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc3ccccc23)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O	InChI=1S/C124H154ClN21O39/c1-57(2)48-81-112(170)132-59(5)107(165)146-98(70-34-45-84(155)78(125)50-70)122(180)184-104(106(129)164)77(53-130-109(167)83(52-87(128)156)133-88(157)51-69-20-13-19-63-18-11-12-21-76(63)69)108(166)141-94(65-26-37-72(152)38-27-65)118(176)136-80(23-15-47-127)110(168)138-90(58(3)4)115(173)144-97(67-30-41-74(154)42-31-67)121(179)145-96(66-28-39-73(153)40-29-66)120(178)139-91(60(6)149)116(174)137-82(49-62-16-9-8-10-17-62)113(171)135-79(22-14-46-126)111(169)142-95(119(177)140-92(61(7)150)117(175)143-93(64-24-35-71(151)36-25-64)114(172)131-54-89(158)134-81)68-32-43-75(44-33-68)181-124-105(102(162)100(160)86(56-148)183-124)185-123-103(163)101(161)99(159)85(55-147)182-123/h8-13,16-21,24-45,50,57-61,77,79-83,85-86,90-105,123-124,147-155,159-163H,14-15,22-23,46-49,51-56,126-127H2,1-7H3,(H2,128,156)(H2,129,164)(H,130,167)(H,131,172)(H,132,170)(H,133,157)(H,134,158)(H,135,171)(H,136,176)(H,137,174)(H,138,168)(H,139,178)(H,140,177)(H,141,166)(H,142,169)(H,143,175)(H,144,173)(H,145,179)(H,146,165)/t59-,60-,61-,77+,79-,80-,81+,82+,83+,85-,86-,90-,91+,92-,93+,94-,95+,96-,97+,98+,99-,100-,101+,102+,103+,104+,105+,123-,124+/m1/s1	UYSXXKGACMHPIM-KFGDMSGDSA-N
CHEMBL405398	Brc1cccc(Nc2ncnc3ccncc23)c1NCCN1CCOCC1	InChI=1S/C19H21BrN6O/c20-15-2-1-3-17(18(15)22-6-7-26-8-10-27-11-9-26)25-19-14-12-21-5-4-16(14)23-13-24-19/h1-5,12-13,22H,6-11H2,(H,23,24,25)	VDSXZXJEWIWBCG-UHFFFAOYSA-N
CHEMBL503634	COc1c(O)cc(O)c(C(=N)Cc2ccc(O)cc2)c1O	InChI=1S/C15H15NO5/c1-21-15-12(19)7-11(18)13(14(15)20)10(16)6-8-2-4-9(17)5-3-8/h2-5,7,16-20H,6H2,1H3	OPELSESCRGGKAM-UHFFFAOYSA-N
CHEMBL503643	CCOC(=O)c1cc2cc(C(=O)O)ccc2[nH]1	InChI=1S/C12H11NO4/c1-2-17-12(16)10-6-8-5-7(11(14)15)3-4-9(8)13-10/h3-6,13H,2H2,1H3,(H,14,15)	CAVYPAYXEMVXMS-UHFFFAOYSA-N
CHEMBL503865	CC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	InChI=1S/C28H36O13/c1-12-11-18-28(27(8,41-28)24(34)40-18)23(39-16(5)32)21-25(6,10-9-17(33)26(21,7)35)22(38-15(4)31)20(37-14(3)30)19(12)36-13(2)29/h9-11,17-23,33,35H,1-8H3/b12-11-/t17-,18+,19+,20-,21-,22+,23-,25+,26-,27+,28+/m1/s1	NMFRJERNUSBMLR-BOVHOEAXSA-N
CHEMBL503870	C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1ccco1)Cc1ccco1	InChI=1S/C30H34N6O9/c1-20(33-30(42)45-19-22-8-4-3-5-9-22)28(40)32-21(2)29(41)34-36(18-25(31)37)27(39)13-12-26(38)35(16-23-10-6-14-43-23)17-24-11-7-15-44-24/h3-15,20-21H,16-19H2,1-2H3,(H2,31,37)(H,32,40)(H,33,42)(H,34,41)/b13-12+/t20-,21-/m0/s1	QXUSQBUGZMVOOW-TVTVEFKISA-N
CHEMBL503873	CO[C@H]1C[C@H](COC[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C/c4ccccc4)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1COC[C@H]1C[C@H](OC)[C@H](COC[C@H]2C[C@@H](OC)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](C)O2)[C@@H](C)O1	InChI=1S/C70H108O24/c1-38-49(35-84-32-46-26-53(81-9)50(39(2)87-46)36-86-34-48-28-55(83-11)64(41(4)89-48)94-65-63(76)62(75)61(74)56(31-71)92-65)52(80-8)27-47(88-38)33-85-37-51-40(3)90-60(29-54(51)82-10)91-45-20-21-66(6)44(25-45)19-22-69(78)57(66)30-58(93-59(73)18-17-43-15-13-12-14-16-43)67(7)68(77,42(5)72)23-24-70(67,69)79/h12-19,38-41,45-58,60-65,71,74-79H,20-37H2,1-11H3/b18-17+/t38-,39+,40+,41-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56-,57+,58+,60-,61-,62+,63-,64-,65+,66-,67+,68+,69-,70+/m0/s1	PQKKKNBCAVRSLP-FCTLULCYSA-N
CHEMBL504077	COc1ccc2c(c1OC)C(CC1(C)C=Cc3c(c4cccc(OC)c4n(C)c3=O)O1)N(C)c1c-2ccc2cc3c(cc12)OCO3	InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3	NUVWARFQHKLGOS-UHFFFAOYSA-N
CHEMBL501567	CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O	InChI=1S/C54H74N12O10S2/c1-30(2)20-38(46(67)63-42(21-31(3)4)53(74)66-19-11-17-45(66)51(72)61-39(22-32-12-6-5-7-13-32)47(68)64-43(28-78)54(75)76)59-49(70)41(24-34-26-56-29-58-34)60-48(69)40(23-33-25-57-37-15-9-8-14-35(33)37)62-50(71)44-16-10-18-65(44)52(73)36(55)27-77/h5-9,12-15,25-26,29-31,36,38-45,57,77-78H,10-11,16-24,27-28,55H2,1-4H3,(H,56,58)(H,59,70)(H,60,69)(H,61,72)(H,62,71)(H,63,67)(H,64,68)(H,75,76)/t36-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1	XNWMVNGOQAKKJN-NWSDFMHHSA-N
CHEMBL501665	CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1	InChI=1S/C49H76O20/c1-22(2)14-23-16-47(7,60)40-24-8-9-29-45(5)12-11-30(44(3,4)28(45)10-13-46(29,6)48(24)20-49(40,69-23)63-21-48)66-43-39(68-41-36(58)34(56)27(65-41)19-61-32(54)15-31(52)53)38(25(51)18-62-43)67-42-37(59)35(57)33(55)26(17-50)64-42/h14,23-30,33-43,50-51,55-60H,8-13,15-21H2,1-7H3,(H,52,53)/t23-,24+,25-,26+,27-,28-,29+,30-,33+,34-,35-,36+,37+,38-,39+,40-,41-,42-,43-,45-,46+,47-,48-,49-/m0/s1	JFGJFDHXXKGFOP-PFZJDLLKSA-N
CHEMBL501667	CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1C(=O)O)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-]	InChI=1S/C57H44N5O4.2BrH/c1-2-62-52-24-22-46-30-50(52)51-31-47(23-25-53(51)62)56(64)45-20-12-41(13-21-45)35-61-29-27-59(37-61)33-39-8-16-43(17-9-39)49-5-3-4-48(54(49)57(65)66)42-14-6-38(7-15-42)32-58-26-28-60(36-58)34-40-10-18-44(19-11-40)55(46)63;;/h3-31,36-37H,2,32-35H2,1H3;2*1H/q+1;;/p-1	RXBJAKZVGMDJLC-UHFFFAOYSA-M
CHEMBL501671	COc1cccc(CNC2(CCC(C)(C)C)C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)c3ccccc32)c1	InChI=1S/C32H36N4O7S2/c1-31(2,3)15-16-32(33-19-20-9-8-10-22(17-20)43-4)24-12-7-6-11-23(24)28(37)27(29(32)38)30-34-25-14-13-21(35-44(5,39)40)18-26(25)45(41,42)36-30/h6-14,17-18,33,35,37H,15-16,19H2,1-5H3,(H,34,36)	BWBRRJGLAOHIOF-UHFFFAOYSA-N
CHEMBL501672	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(=O)C(C)CC)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2OC(=O)C(C)CC	InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h25-31,33-44,47-51,53-58H,9-24H2,1-8H3/t25?,26?,27-,28-,29+,30+,31-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,47+,48+,49+,50+/m1/s1	FKTZIXGUMCNOPB-MEGPWIHJSA-N
CHEMBL403325	C[C@H]1CN(CCC(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1	InChI=1S/C26H34N2O4/c1-19-18-28(16-14-26(19,2)21-9-6-10-22(29)17-21)15-13-24(30)27-23(25(31)32)12-11-20-7-4-3-5-8-20/h3-10,17,19,23,29H,11-16,18H2,1-2H3,(H,27,30)(H,31,32)/t19-,23-,26+/m0/s1	YJYUIXQWAGWQFA-FPDDQMOCSA-N
CHEMBL155287	O=C(NO)c1ccc(I)cc1	InChI=1S/C7H6INO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)	HXIKIQLHKIBCOH-UHFFFAOYSA-N
CHEMBL265174	C=CCc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1	InChI=1S/C21H26O3/c1-3-4-14-5-6-18(19(10-14)23-2)24-20(22)21-11-15-7-16(12-21)9-17(8-15)13-21/h3,5-6,10,15-17H,1,4,7-9,11-13H2,2H3	MBCSWBZTDLYPDX-UHFFFAOYSA-N
CHEMBL264472	Cc1cccc(N2CCN(CCCON3C(=O)c4ccccc4C3=O)CC2)c1	InChI=1S/C22H25N3O3/c1-17-6-4-7-18(16-17)24-13-11-23(12-14-24)10-5-15-28-25-21(26)19-8-2-3-9-20(19)22(25)27/h2-4,6-9,16H,5,10-15H2,1H3	RHECIYJIUGOBHK-UHFFFAOYSA-N
CHEMBL405225	N=c1sc2ccccc2n1CCN1CCC(c2ccc(F)cc2)CC1	InChI=1S/C20H22FN3S/c21-17-7-5-15(6-8-17)16-9-11-23(12-10-16)13-14-24-18-3-1-2-4-19(18)25-20(24)22/h1-8,16,22H,9-14H2	YIJMYOZUUPAERG-UHFFFAOYSA-N
CHEMBL409812	CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1	InChI=1S/C28H46N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-25(31)29-21-23-17-19-24(20-18-23)27(32)30-26(28(33)34)22(3)5-2/h17-20,22,26H,4-16,21H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t22-,26-/m0/s1	ITPYFRWLCXHEKA-NVQXNPDNSA-N
CHEMBL499520	O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1	InChI=1S/C20H23FN2O4S2/c21-18-12-22-20(28-18)23-19(24)17(11-13-7-9-27-10-8-13)14-1-3-15(4-2-14)29(25,26)16-5-6-16/h1-4,12-13,16-17H,5-11H2,(H,22,23,24)/t17-/m1/s1	DBMFNEZMJWKKPU-QGZVFWFLSA-N
CHEMBL1082532	Oc1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)c(O)c2O)cc1	InChI=1S/C20H16ClNO4/c21-13-3-1-12(2-4-13)11-17(22-14-5-7-15(23)8-6-14)16-9-10-18(24)20(26)19(16)25/h1-10,23-26H,11H2/b22-17-	SIPOGQRDQZRLJC-XLNRJJMWSA-N
CHEMBL441562	CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@H](C)CC)[C@@H](C)CC	InChI=1S/C158H264N50O42/c1-21-25-39-93(187-141(236)105(51-58-121(217)218)197-149(244)110(68-81(11)12)204-154(249)123(82(13)14)206-144(239)96-42-31-33-61-174-119(214)56-49-103(143(238)202-109(67-80(9)10)148(243)191-98(137(232)189-96)44-35-63-176-157(168)169)196-150(245)112(71-91-74-173-77-179-91)199-131(226)92(160)69-89-37-28-27-29-38-89)132(227)180-85(17)127(222)184-97(43-34-62-175-156(166)167)133(228)181-86(18)128(223)186-104(50-57-120(215)216)140(235)194-102(48-55-117(163)212)142(237)200-107(65-78(5)6)146(241)183-87(19)129(224)185-101(47-54-116(162)211)139(234)193-100(46-53-115(161)210)134(229)182-88(20)130(225)198-111(70-90-73-172-76-178-90)151(246)205-114(75-209)153(248)203-113(72-118(164)213)152(247)192-99(45-36-64-177-158(170)171)136(231)188-95(41-30-32-60-159)138(233)201-108(66-79(7)8)147(242)190-94(40-26-22-2)135(230)195-106(52-59-122(219)220)145(240)208-125(84(16)24-4)155(250)207-124(126(165)221)83(15)23-3/h27-29,37-38,73-74,76-88,92-114,123-125,209H,21-26,30-36,39-72,75,159-160H2,1-20H3,(H2,161,210)(H2,162,211)(H2,163,212)(H2,164,213)(H2,165,221)(H,172,178)(H,173,179)(H,174,214)(H,180,227)(H,181,228)(H,182,229)(H,183,241)(H,184,222)(H,185,224)(H,186,223)(H,187,236)(H,188,231)(H,189,232)(H,190,242)(H,191,243)(H,192,247)(H,193,234)(H,194,235)(H,195,230)(H,196,245)(H,197,244)(H,198,225)(H,199,226)(H,200,237)(H,201,233)(H,202,238)(H,203,248)(H,204,249)(H,205,246)(H,206,239)(H,207,250)(H,208,240)(H,215,216)(H,217,218)(H,219,220)(H4,166,167,175)(H4,168,169,176)(H4,170,171,177)/t83-,84+,85+,86+,87+,88+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103-,104+,105+,106+,107+,108+,109-,110+,111+,112+,113+,114+,123+,124+,125+/m1/s1	AEZSQFLWMYVIOB-OCJFTZPQSA-N
CHEMBL441569	COC1=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC(=O)[C@]3(O)[C@H](C)[C@H](CCC(C)C)O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)cc4)[C@H]3OC(C)=O)[C@@H]2C1	InChI=1S/C48H70O16/c1-24(2)9-14-36(25(3)48(56)38(53)21-32-30-20-37(58-8)33-19-28(50)15-17-46(33,5)31(30)16-18-47(32,48)6)62-45-42(61-26(4)49)40(35(52)23-60-45)64-44-41(39(54)34(51)22-59-44)63-43(55)27-10-12-29(57-7)13-11-27/h10-13,24-25,28,30-32,34-36,39-42,44-45,50-52,54,56H,9,14-23H2,1-8H3/t25-,28+,30-,31+,32+,34-,35+,36+,39+,40+,41-,42-,44+,45+,46-,47+,48-/m1/s1	KYYNIAKDKPQEOU-LMRDHANMSA-N
CHEMBL501674	CO[C@H]1[C@H](OC[C@H]2[C@@H]3O[C@@H]3/C=C/C(=O)[C@H](C)CC[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)O[C@H](C)[C@@H](O)[C@H]1OC	InChI=1S/C33H52O13/c1-16-8-11-24(46-32-28(38)23(35)14-18(3)42-32)17(2)9-13-26(36)43-19(4)21(29-25(45-29)12-10-22(16)34)15-41-33-31(40-7)30(39-6)27(37)20(5)44-33/h9-10,12-13,16-21,23-25,27-33,35,37-38H,8,11,14-15H2,1-7H3/b12-10+,13-9+/t16-,17+,18-,19-,20-,21-,23+,24+,25-,27-,28-,29+,30-,31-,32+,33-/m1/s1	JFHNJVCGXRRDFC-GSRYTVDASA-N
CHEMBL501943	COc1cc(C(O)C(COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O	InChI=1S/C39H38O12/c1-46-32-23-28(12-17-31(32)42)38(45)35(24-50-37(44)19-11-26-8-15-30(41)16-9-26)51-39-33(47-2)21-27(22-34(39)48-3)5-4-20-49-36(43)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,35,38,40-42,45H,20,24H2,1-3H3/b5-4+,18-10+,19-11+	IKHAPHPJWABCCU-WGSZPKJISA-N
CHEMBL501944	COc1cc(O)c(-c2cc(-c3cc(-c4c(O)cc(O)c5c4C[C@@H](C)N[C@@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c3c(OC)cc(C)cc23)c2c1C(C)=N[C@H](C)C2	InChI=1S/C47H48N2O8/c1-20-10-26-28(42-32-14-22(3)48-24(5)40(32)34(50)18-35(42)51)16-30(46(53)44(26)37(12-20)55-7)31-17-29(27-11-21(2)13-38(56-8)45(27)47(31)54)43-33-15-23(4)49-25(6)41(33)39(57-9)19-36(43)52/h10-13,16-19,22-24,48,50-54H,14-15H2,1-9H3/t22-,23-,24-/m1/s1	VSDWMCJBOALEDE-WXFUMESZSA-N
CHEMBL501918	C[C@H]1CO[C@]2(C[C@@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	InChI=1S/C43H68O17/c1-17-14-55-43(13-25(17)45)18(2)30-28(60-43)12-24-22-7-6-20-10-21(44)11-29(42(20,5)23(22)8-9-41(24,30)4)57-40-37(59-39-35(52)33(50)31(48)19(3)56-39)36(27(47)16-54-40)58-38-34(51)32(49)26(46)15-53-38/h6,17-19,21-40,44-52H,7-16H2,1-5H3/t17-,18-,19-,21+,22+,23-,24-,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41-,42-,43+/m0/s1	QMLCCIVTIDNJRB-HNQLWKNPSA-N
CHEMBL501922	COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@H]3[C@]13O[C@H]23	InChI=1S/C29H36O9/c1-14(30)36-24-21-22(33)28(5,17(26(24,2)3)11-19(31)34-6)16-7-9-27(4)18(29(16)25(21)38-29)12-20(32)37-23(27)15-8-10-35-13-15/h8,10,13,16-18,21,23-25H,7,9,11-12H2,1-6H3/t16-,17+,18-,21-,23+,24-,25-,27-,28-,29-/m1/s1	OEAILFQKPDJEPG-KQOVNBMPSA-N
CHEMBL501923	CC(C)=CCC/C(C)=C/Cc1c2c(c3oc4c(c(=O)c3c1O)CC1c3c(c(O)cc(O)c3-4)OC1(C)C)C=CC(C)(C)O2	InChI=1S/C35H38O7/c1-17(2)9-8-10-18(3)11-12-19-28(38)27-29(39)21-15-22-25-26(23(36)16-24(37)33(25)42-35(22,6)7)32(21)40-31(27)20-13-14-34(4,5)41-30(19)20/h9,11,13-14,16,22,36-38H,8,10,12,15H2,1-7H3/b18-11+	UJHMTIUPFDVYQA-WOJGMQOQSA-N
CHEMBL500195	CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1	InChI=1S/C36H44N4O6/c1-36(2,3)46-35(45)30(23-25-13-8-5-9-14-25)39-32(42)29(22-24-11-6-4-7-12-24)38-33(43)31-15-10-20-40(31)34(44)28(37)21-26-16-18-27(41)19-17-26/h4-9,11-14,16-19,28-31,41H,10,15,20-23,37H2,1-3H3,(H,38,43)(H,39,42)/t28-,29-,30-,31-/m0/s1	MUCJBMLSOAIPBH-ORYMTKCHSA-N
CHEMBL500202	COc1ccccc1OCCN1CCN(c2ccc(=O)n(Cn3nc(N4CCN(CCOc5ccccc5OC)CC4)ccc3=O)n2)CC1	InChI=1S/C35H44N8O6/c1-46-28-7-3-5-9-30(28)48-25-23-38-15-19-40(20-16-38)32-11-13-34(44)42(36-32)27-43-35(45)14-12-33(37-43)41-21-17-39(18-22-41)24-26-49-31-10-6-4-8-29(31)47-2/h3-14H,15-27H2,1-2H3	BISPAYOHCUASIF-UHFFFAOYSA-N
CHEMBL500702	C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O	InChI=1S/C59H116N30O12/c1-33(90)44(64)54(101)89-31-13-22-42(89)53(100)88-41(21-12-30-79-59(73)74)52(99)84-37(16-4-7-25-62)48(95)85-39(19-10-28-77-57(69)70)50(97)87-40(20-11-29-78-58(71)72)51(98)86-38(18-9-27-76-56(67)68)49(96)83-36(15-3-6-24-61)47(94)82-35(14-2-5-23-60)46(93)81-34(17-8-26-75-55(65)66)45(92)80-32-43(63)91/h33-42,44,90H,2-32,60-62,64H2,1H3,(H2,63,91)(H,80,92)(H,81,93)(H,82,94)(H,83,96)(H,84,99)(H,85,95)(H,86,98)(H,87,97)(H,88,100)(H4,65,66,75)(H4,67,68,76)(H4,69,70,77)(H4,71,72,78)(H4,73,74,79)/t33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,44+/m1/s1	RNGPIKOIOGKODK-TYKIHYHESA-N
CHEMBL500704	CCCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	InChI=1S/C42H53N7O6/c1-2-3-4-8-15-32(43)39(52)48-36(24-28-18-20-30(50)21-19-28)42(55)49-22-11-17-37(49)41(54)47-35(25-29-26-45-33-16-10-9-14-31(29)33)40(53)46-34(38(44)51)23-27-12-6-5-7-13-27/h5-7,9-10,12-14,16,18-21,26,32,34-37,45,50H,2-4,8,11,15,17,22-25,43H2,1H3,(H2,44,51)(H,46,53)(H,47,54)(H,48,52)/t32-,34-,35-,36-,37-/m0/s1	ISXFTRWXVQNDLR-WZUXKDABSA-N
CHEMBL500709	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O	InChI=1S/C38H57N9O8/c1-5-23(4)32(36(53)43-21-31(49)44-28(12-9-17-42-38(40)41)34(51)46-30(37(54)55)18-22(2)3)47-35(52)29(20-25-13-15-26(48)16-14-25)45-33(50)27(39)19-24-10-7-6-8-11-24/h6-8,10-11,13-16,22-23,27-30,32,48H,5,9,12,17-21,39H2,1-4H3,(H,43,53)(H,44,49)(H,45,50)(H,46,51)(H,47,52)(H,54,55)(H4,40,41,42)/t23-,27-,28-,29-,30-,32-/m0/s1	QPHBFOBSSJZETM-RGIPJCQOSA-N
CHEMBL501093	CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(N)=O	InChI=1S/C60H117N29O12/c1-32(2)31-42(45(64)91)88-53(99)41(21-13-29-79-60(73)74)86-49(95)36(16-6-8-24-62)82-48(94)35(15-5-7-23-61)83-51(97)39(19-11-27-77-58(69)70)85-52(98)40(20-12-28-78-59(71)72)84-50(96)38(18-10-26-76-57(67)68)81-46(92)33(3)80-47(93)37(17-9-25-75-56(65)66)87-54(100)43-22-14-30-89(43)55(101)44(63)34(4)90/h32-44,90H,5-31,61-63H2,1-4H3,(H2,64,91)(H,80,93)(H,81,92)(H,82,94)(H,83,97)(H,84,96)(H,85,98)(H,86,95)(H,87,100)(H,88,99)(H4,65,66,75)(H4,67,68,76)(H4,69,70,77)(H4,71,72,78)(H4,73,74,79)/t33-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1	HVDMLLAABGGWRA-MHAGQXJGSA-N
CHEMBL501094	CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccsc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O	InChI=1S/C71H100N16O16S3/c1-40(2)30-54(65(98)81-51(33-44-22-24-46(89)25-23-44)68(101)87-28-15-21-53(87)64(97)82-52(38-104)69(102)103)86(7)57(92)37-85(6)56(91)36-77-61(94)48(31-42-16-10-8-11-17-42)80-62(95)49(34-45-26-29-106-39-45)78-55(90)35-76-66(99)58(41(3)88)83-67(100)59(71(4,5)105)84-63(96)50(32-43-18-12-9-13-19-43)79-60(93)47(72)20-14-27-75-70(73)74/h8-13,16-19,22-26,29,39-41,47-54,58-59,88-89,104-105H,14-15,20-21,27-28,30-38,72H2,1-7H3,(H,76,99)(H,77,94)(H,78,90)(H,79,93)(H,80,95)(H,81,98)(H,82,97)(H,83,100)(H,84,96)(H,102,103)(H4,73,74,75)/t41-,47+,48+,49+,50+,51+,52+,53+,54+,58+,59-/m1/s1	BFALDNZBLNDWMU-PMHNZZKJSA-N
CHEMBL501101	O=S(=O)(CCO)c1no[n+]([O-])c1-c1ccccc1	InChI=1S/C10H10N2O5S/c13-6-7-18(15,16)10-9(12(14)17-11-10)8-4-2-1-3-5-8/h1-5,13H,6-7H2	OULNAFZTLMFEFR-UHFFFAOYSA-N
CHEMBL501238	CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)NNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21	InChI=1S/C50H55N9O12/c1-58-19-17-49-43-30-21-32(60)24-37(43)71-45(49)35(15-16-50(49,67)38(58)22-30)53-40(62)26-69-28-42(64)57-56-41(63)27-68-25-39(61)51-18-20-70-33-12-8-11-31(23-33)52-48(66)55-46-47(65)59(2)36-14-7-6-13-34(36)44(54-46)29-9-4-3-5-10-29/h3-14,21,23-24,35,38,45-46,60,67H,15-20,22,25-28H2,1-2H3,(H,51,61)(H,53,62)(H,56,63)(H,57,64)(H2,52,55,66)/t35-,38+,45-,46-,49-,50+/m0/s1	XLQIEICIMTUDOM-GFCLZHIZSA-N
CHEMBL501493	C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h18-36,40-47H,1,5-16H2,2-4H3/t18-,19+,20+,21-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1	AQYRNJPPAIKAIO-UUTXUEGQSA-N
CHEMBL265653	CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O	InChI=1S/C43H65N11O15S2/c1-21(2)15-26(37(62)47-24(10-12-32(45)56)36(61)53-30(20-71)43(68)69)49-39(64)28(17-34(58)59)51-38(63)27(16-22-7-4-3-5-8-22)50-40(65)29(18-55)52-41(66)31-9-6-14-54(31)42(67)25(11-13-33(46)57)48-35(60)23(44)19-70/h3-5,7-8,21,23-31,55,70-71H,6,9-20,44H2,1-2H3,(H2,45,56)(H2,46,57)(H,47,62)(H,48,60)(H,49,64)(H,50,65)(H,51,63)(H,52,66)(H,53,61)(H,58,59)(H,68,69)/t23-,24-,25-,26-,27-,28-,29-,30-,31-/m0/s1	VOAWMHJRCFYAAV-NOFINNCCSA-N
CHEMBL505931	CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(CO)[C@@H]2CC4)O1	InChI=1S/C62H100O30/c1-8-28(65)32-17-24(2)62(92-32)16-15-60(6)27-9-10-35-58(4,26(27)11-14-61(60,62)7)13-12-36(59(35,5)23-64)87-54-47(79)44(76)41(73)34(86-54)22-83-55-49(39(71)30(67)20-81-55)90-57-51(91-53-46(78)43(75)37(69)25(3)84-53)48(42(74)33(18-63)85-57)88-56-50(40(72)31(68)21-82-56)89-52-45(77)38(70)29(66)19-80-52/h24-25,29-57,63-64,66-79H,8-23H2,1-7H3/t24-,25+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57+,58-,59-,60+,61+,62+/m1/s1	JMQGEKVNXDAXFI-UMZOETFRSA-N
CHEMBL505936	CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCC(O)CCCC(O)CCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1	InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-19-31(39)33-22-23-34(43-33)32(40)21-20-29(37)17-13-15-28(36)16-14-18-30(38)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28?,29?,30+,31+,32+,33+,34+/m0/s1	OGJFDIKXSQSEIB-JXZNRZJISA-N
CHEMBL505943	CNc1nc2sc(SC)nc2c2c1ncn2C	InChI=1S/C10H11N5S2/c1-11-8-5-7(15(2)4-12-5)6-9(14-8)17-10(13-6)16-3/h4H,1-3H3,(H,11,14)	YFOQLWYTRVQHIZ-UHFFFAOYSA-N
CHEMBL506057	O=C(NO)[C@H]1C[C@]1(Cc1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)cc1)C(=O)N1CCC[C@H]1CO	InChI=1S/C33H33N3O5/c37-20-25-9-6-16-36(25)32(39)33(19-28(33)31(38)35-40)18-22-12-14-26(15-13-22)41-21-24-17-30(23-7-2-1-3-8-23)34-29-11-5-4-10-27(24)29/h1-5,7-8,10-15,17,25,28,37,40H,6,9,16,18-21H2,(H,35,38)/t25-,28+,33-/m0/s1	PHCNKOHEKZYJCZ-OYRZRQNVSA-N
CHEMBL264137	CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	InChI=1S/C23H32O12/c1-10(24)31-9-22-18(33-12(3)26)14(32-11(2)25)8-21(7,30)23(22)17(29)15(20(5,6)35-23)16(28)19(22)34-13(4)27/h14-15,17-19,29-30H,8-9H2,1-7H3/t14-,15+,17+,18-,19+,21+,22-,23-/m0/s1	YKMBUOCGIIAMJY-HKNFWJRNSA-N
CHEMBL440444	C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4ccc(C(=O)O)cc4)oc3c2)NC1=O	InChI=1S/C50H61N13O17/c1-20(22-5-3-2-4-6-22)33-43(74)56-26(13-21-7-12-25-30(14-21)79-46(58-25)23-8-10-24(11-9-23)48(77)78)42(73)61-34(36(67)27-15-54-49(51)59-27)45(76)62-35(44(75)57-28(18-64)41(72)53-17-32(66)60-33)37(68)29-16-55-50(52)63(29)47-40(71)39(70)38(69)31(19-65)80-47/h2-12,14,20,26-29,31,33-40,47,64-65,67-71H,13,15-19H2,1H3,(H2,52,55)(H,53,72)(H,56,74)(H,57,75)(H,60,66)(H,61,73)(H,62,76)(H,77,78)(H3,51,54,59)/t20-,26+,27-,28-,29-,31+,33-,34-,35+,36+,37-,38+,39-,40-,47-/m0/s1	UZVDDRFCHCXSDS-LVVLPQIWSA-N
CHEMBL1203224	CCCC1(C)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)C1.Cl	InChI=1S/C24H34N4O2S.ClH/c1-3-10-24(2)17-21(29)28(22(30)18-24)12-7-6-11-26-13-15-27(16-14-26)23-19-8-4-5-9-20(19)31-25-23;/h4-5,8-9H,3,6-7,10-18H2,1-2H3;1H	QCOAOMADZDCMHQ-UHFFFAOYSA-N
CHEMBL438015	CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O	InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42+,43+,44+,45+,46-,47-,48-,49-/m0/s1	ADNPLDHMAVUMIW-FOGIRZSQSA-N
CHEMBL438018	CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](Cc2ccc(CNC(N)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1	InChI=1S/C80H103ClN16O14/c1-46(2)36-62(71(102)90-61(17-10-11-34-85-47(3)4)79(110)97-35-13-18-69(97)78(109)87-48(5)70(82)101)91-73(104)64(38-51-19-21-54(22-20-51)44-86-80(83)111)93-75(106)66(40-53-26-31-60(32-27-53)88-49(6)99)95-77(108)68(45-98)96-76(107)67(42-56-14-12-33-84-43-56)94-74(105)65(39-52-24-29-59(81)30-25-52)92-72(103)63(89-50(7)100)41-55-23-28-57-15-8-9-16-58(57)37-55/h8-9,12,14-16,19-33,37,43,46-48,61-69,85,98H,10-11,13,17-18,34-36,38-42,44-45H2,1-7H3,(H2,82,101)(H,87,109)(H,88,99)(H,89,100)(H,90,102)(H,91,104)(H,92,103)(H,93,106)(H,94,105)(H,95,108)(H,96,107)(H3,83,86,111)/t48-,61+,62+,63-,64+,65-,66+,67-,68+,69+/m1/s1	BSRUGSNIEQHRCC-RIFWNYGWSA-N
CHEMBL441620	CCCCCC(O)/C=C/[C@H]1[C@H]2C[C@H](OC(=O)O2)[C@@H]1C/C=C\CCCC(N)=O	InChI=1S/C21H33NO5/c1-2-3-6-9-15(23)12-13-17-16(10-7-4-5-8-11-20(22)24)18-14-19(17)27-21(25)26-18/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H2,22,24)/b7-4-,13-12+/t15?,16-,17-,18+,19-/m1/s1	YZOCAKDGVCQOFA-OZPHKNKMSA-N
CHEMBL444522	CC(C)C/C(=C\[C@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	InChI=1S/C42H52FN9O6/c1-25(2)19-28(21-31(53)24-49-40(57)36(20-26-9-4-3-5-10-26)52-38(55)27-14-16-30(43)17-15-27)39(56)50-34(13-8-18-47-42(45)46)41(58)51-35(37(44)54)22-29-23-48-33-12-7-6-11-32(29)33/h3-7,9-12,14-17,21,23,25,31,34-36,48,53H,8,13,18-20,22,24H2,1-2H3,(H2,44,54)(H,49,57)(H,50,56)(H,51,58)(H,52,55)(H4,45,46,47)/b28-21+/t31-,34-,35-,36-/m0/s1	ZDPCJJXVDVOFRD-BZRAAQBKSA-N
CHEMBL444524	C/C=C(\C)C(=O)O[C@H]1[C@@H](C)C(=O)[C@@]23C[C@H](C)[C@H](OC(C)=O)[C@]2(/C=C(\C)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)CC)[C@H]2[C@@H]1C2(C)C)O3	InChI=1S/C34H48O10/c1-12-16(3)30(38)42-26-20(7)28(37)33-15-19(6)29(41-22(9)36)34(33,44-33)14-18(5)25(40-21(8)35)27(24-23(26)32(24,10)11)43-31(39)17(4)13-2/h12,14,17,19-20,23-27,29H,13,15H2,1-11H3/b16-12+,18-14+/t17?,19-,20+,23-,24+,25+,26-,27-,29-,33-,34-/m0/s1	OYJIRPDIKPGGLA-JJCNZDQMSA-N
CHEMBL444732	CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	InChI=1S/C58H96O27/c1-22(21-75-51-44(70)41(67)37(63)32(18-59)79-51)10-15-58(74-7)23(2)35-31(85-58)17-30-28-9-8-26-16-27(11-13-56(26,5)29(28)12-14-57(30,35)6)78-55-50(84-52-45(71)40(66)36(62)24(3)76-52)49(39(65)34(20-61)81-55)83-53-47(73)43(69)48(25(4)77-53)82-54-46(72)42(68)38(64)33(19-60)80-54/h8,22-25,27-55,59-73H,9-21H2,1-7H3/t22-,23-,24-,25-,27-,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52-,53-,54-,55+,56-,57-,58+/m0/s1	SYSUVSWAEOKAPR-MZVWYRGJSA-N
CHEMBL444906	Cl.O=C(Nc1ccc2c(c1)c1ccccc1n2CCCCN1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1	InChI=1S/C36H38N4O.ClH/c41-36(30-15-5-2-6-16-30)37-31-19-20-35-33(28-31)32-17-7-8-18-34(32)40(35)23-10-9-21-38-24-26-39(27-25-38)22-11-14-29-12-3-1-4-13-29;/h1-8,11-20,28H,9-10,21-27H2,(H,37,41);1H/b14-11+;	SVCHMXDVEILWPR-JHGYPSGKSA-N
CHEMBL444987	CC(C)=CCC/C(C)=C/C=C/C(=O)N1CCCC1	InChI=1S/C16H25NO/c1-14(2)8-6-9-15(3)10-7-11-16(18)17-12-4-5-13-17/h7-8,10-11H,4-6,9,12-13H2,1-3H3/b11-7+,15-10+	YKCYPKYQYASXOV-HTYBMYLDSA-N
CHEMBL440252	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O	InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41+,42-,43-,44-,45+,46+,47-,48-,49+/m1/s1	ADNPLDHMAVUMIW-QDPGTWMKSA-N
CHEMBL440255	C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](COCc5cccs5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O	InChI=1S/C59H82N12O25S/c1-23(25-6-3-2-4-7-25)36-52(88)65-28(14-24-9-11-26(12-10-24)92-56-48(85)45(82)49(33(20-74)94-56)96-57-47(84)44(81)42(79)34(95-57)22-91-21-27-8-5-13-97-27)51(87)69-37(39(76)29-15-63-58(60)67-29)54(90)70-38(53(89)66-30(18-72)50(86)62-17-35(75)68-36)40(77)31-16-64-59(61)71(31)55-46(83)43(80)41(78)32(19-73)93-55/h2-13,23,28-34,36-49,55-57,72-74,76-85H,14-22H2,1H3,(H2,61,64)(H,62,86)(H,65,88)(H,66,89)(H,68,75)(H,69,87)(H,70,90)(H3,60,63,67)/t23-,28+,29-,30-,31-,32+,33+,34+,36-,37-,38+,39-,40-,41+,42+,43-,44-,45+,46-,47-,48-,49+,55-,56-,57+/m0/s1	XOISIJBWHMXXKG-CYERAYPUSA-N
CHEMBL1203109	CNC(=O)c1cc(C(O)CNC(C)CCc2ccc3c(c2)OCO3)ccc1O.Cl	InChI=1S/C21H26N2O5.ClH/c1-13(3-4-14-5-8-19-20(9-14)28-12-27-19)23-11-18(25)15-6-7-17(24)16(10-15)21(26)22-2;/h5-10,13,18,23-25H,3-4,11-12H2,1-2H3,(H,22,26);1H	PHGBOTFWVBUXCA-UHFFFAOYSA-N
CHEMBL265216	CNC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO	InChI=1S/C25H40N4O7/c1-24(2,3)36-23(33)27-16-10-15-19(21(31)26-5)28-20(30)18(25(4,34)22(32)29-35)14-9-13-17-11-7-6-8-12-17/h6-8,11-12,18-19,34-35H,9-10,13-16H2,1-5H3,(H,26,31)(H,27,33)(H,28,30)(H,29,32)/t18-,19-,25+/m0/s1	SJPBXYWXFIQQJH-XHNVNVPESA-N
CHEMBL263058	COc1ccccc1N1CCN(CCCNC(=O)c2ccccc2I)CC1.O=C(O)C(=O)O	InChI=1S/C21H26IN3O2.C2H2O4/c1-27-20-10-5-4-9-19(20)25-15-13-24(14-16-25)12-6-11-23-21(26)17-7-2-3-8-18(17)22;3-1(4)2(5)6/h2-5,7-10H,6,11-16H2,1H3,(H,23,26);(H,3,4)(H,5,6)	AEAUTYCNVOCIMR-UHFFFAOYSA-N
CHEMBL263810	Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2O)ccc1Sc1nc2ccccc2s1	InChI=1S/C21H14Cl2N2O2S2/c1-11-8-13(24-20(27)14-9-12(22)10-15(23)19(14)26)6-7-17(11)28-21-25-16-4-2-3-5-18(16)29-21/h2-10,26H,1H3,(H,24,27)	TXRBTOGSOZZLKW-UHFFFAOYSA-N
CHEMBL4116085	CN(C/C=C/c1ccc(C#N)cc1)Cc1ccc2c(c1)CCO2	InChI=1S/C20H20N2O/c1-22(11-2-3-16-4-6-17(14-21)7-5-16)15-18-8-9-20-19(13-18)10-12-23-20/h2-9,13H,10-12,15H2,1H3/b3-2+	HQETUHHOSLHNIO-NSCUHMNNSA-N
CHEMBL266960	COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc23)cc1Cl	InChI=1S/C22H22ClN5O2/c1-30-20-5-3-15(11-19(20)23)13-25-21-18-10-14(12-24)2-4-17(18)22(27-26-21)28-8-6-16(29)7-9-28/h2-5,10-11,16,29H,6-9,13H2,1H3,(H,25,26)	VDXZLVXFVYDBNH-UHFFFAOYSA-N
CHEMBL443992	Cc1cccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)c1	InChI=1S/C16H14N2O2S/c1-10-3-2-4-12(7-10)17-16(21)18-13-6-5-11-9-20-15(19)14(11)8-13/h2-8H,9H2,1H3,(H2,17,18,21)	AJJGEERXDGDQEB-UHFFFAOYSA-N
CHEMBL409297	C=CCn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccc(OC)cc21	InChI=1S/C20H23N3O3/c1-3-8-22-12-13(15-7-6-14(26-2)11-18(15)22)10-16-20(25)23-9-4-5-17(23)19(24)21-16/h3,6-7,11-12,16-17H,1,4-5,8-10H2,2H3,(H,21,24)/t16-,17-/m0/s1	REIZBZBLICQUFC-IRXDYDNUSA-N
CHEMBL405416	Cc1ccc(Oc2nc3ccccc3nc2N2CCN(C)CC2)cc1	InChI=1S/C20H22N4O/c1-15-7-9-16(10-8-15)25-20-19(24-13-11-23(2)12-14-24)21-17-5-3-4-6-18(17)22-20/h3-10H,11-14H2,1-2H3	ZJERWVJNAYLTOX-UHFFFAOYSA-N
CHEMBL405667	O=C1CC(c2ccc(-c3ccccc3)cc2)c2c(ccc3ccccc23)N1	InChI=1S/C25H19NO/c27-24-16-22(20-12-10-18(11-13-20)17-6-2-1-3-7-17)25-21-9-5-4-8-19(21)14-15-23(25)26-24/h1-15,22H,16H2,(H,26,27)	FIXJFHRCFOCKFV-UHFFFAOYSA-N
CHEMBL411601	CC(=O)NC(C(=O)N1CCSCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N	InChI=1S/C15H25N5O4S/c1-8(21)18-12(13(22)20-2-4-25-5-3-20)10-6-9(14(23)24)7-11(10)19-15(16)17/h9-12H,2-7H2,1H3,(H,18,21)(H,23,24)(H4,16,17,19)/t9?,10-,11-,12?/m0/s1	BDSRBHWIGUHRNH-YECOWLKZSA-N
CHEMBL441131	CCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl	InChI=1S/C12H10Cl2F3N3/c1-2-3-8-6-18-19-20(8)11-9(13)4-7(5-10(11)14)12(15,16)17/h4-6H,2-3H2,1H3	QSAXYXZBPFYFMV-UHFFFAOYSA-N
CHEMBL155374	O=C(O)C(=O)Nc1nc(-c2cc(Cl)no2)cs1	InChI=1S/C8H4ClN3O4S/c9-5-1-4(16-12-5)3-2-17-8(10-3)11-6(13)7(14)15/h1-2H,(H,14,15)(H,10,11,13)	CXUAHUFXAFPMMD-UHFFFAOYSA-N
CHEMBL217730	CCc1c(C)[nH]c2c1/C(=N/OC(=O)NCCc1cccnc1)CCC2	InChI=1S/C19H24N4O2/c1-3-15-13(2)22-16-7-4-8-17(18(15)16)23-25-19(24)21-11-9-14-6-5-10-20-12-14/h5-6,10,12,22H,3-4,7-9,11H2,1-2H3,(H,21,24)/b23-17+	FRDHUVIJKSQWJP-HAVVHWLPSA-N
CHEMBL261894	CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCc2ccccc2CCCCNC1=O	InChI=1S/C30H42N4O4/c1-4-9-25-28(36)31-17-8-7-11-22-10-5-6-12-23(22)19-32-26(18-21-13-15-24(35)16-14-21)29(37)34-27(20(2)3)30(38)33-25/h5-6,10,12-16,20,25-27,32,35H,4,7-9,11,17-19H2,1-3H3,(H,31,36)(H,33,38)(H,34,37)/t25-,26+,27+/m0/s1	JYUPQDZMANQSKY-OYUWMTPXSA-N
CHEMBL262664	COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccccn1)CC2	InChI=1S/C23H31N3O3/c1-25(13-9-20-7-4-5-10-24-20)11-6-12-26-14-8-18-15-21(28-2)22(29-3)16-19(18)17-23(26)27/h4-5,7,10,15-16H,6,8-9,11-14,17H2,1-3H3	BHVPBHGQPGCMCT-UHFFFAOYSA-N
CHEMBL438993	CCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1	InChI=1S/C43H62N10O19/c1-8-52(43(69)72-25-13-11-24(12-14-25)53(70)71)50-39(65)29-10-9-17-51(29)42(68)34(21(4)5)48-40(66)33(20(2)3)47-38(64)28(19-32(60)61)46-36(62)26(15-16-30(56)57)45-41(67)35(22(6)54)49-37(63)27(18-31(58)59)44-23(7)55/h11-14,20-22,26-29,33-35,54H,8-10,15-19H2,1-7H3,(H,44,55)(H,45,67)(H,46,62)(H,47,64)(H,48,66)(H,49,63)(H,50,65)(H,56,57)(H,58,59)(H,60,61)/t22-,26+,27+,28+,29-,33+,34+,35+/m1/s1	OLILGIWITNAURN-NCZOIPPDSA-N
CHEMBL438995	C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](C)[C@@H](OCCNC(=O)CCCCl)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	InChI=1S/C51H82ClNO17/c1-24-11-16-51(63-23-24)25(2)36-33(70-51)21-32-30-10-9-28-20-29(12-14-49(28,5)31(30)13-15-50(32,36)6)66-48-45(69-46-40(59)38(57)37(56)26(3)64-46)42(61)44(34(22-54)67-48)68-47-41(60)39(58)43(27(4)65-47)62-19-18-53-35(55)8-7-17-52/h9,24-27,29-34,36-48,54,56-61H,7-8,10-23H2,1-6H3,(H,53,55)/t24-,25-,26+,27+,29-,30+,31-,32?,33-,34+,36-,37+,38-,39+,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51+/m0/s1	WHMRORDJVHWEHI-RKXCMPMJSA-N
CHEMBL438997	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C	InChI=1S/C52H84N11O19P/c1-12-28(10)43(63-51(77)35(20-30-13-15-31(16-14-30)82-83(79,80)81)58-47(73)36(21-39(53)65)59-45(71)32(17-24(2)3)55-29(11)64)52(78)61-38(23-41(68)69)49(75)56-33(18-25(4)5)46(72)60-37(22-40(66)67)48(74)57-34(19-26(6)7)50(76)62-42(27(8)9)44(54)70/h13-16,24-28,32-38,42-43H,12,17-23H2,1-11H3,(H2,53,65)(H2,54,70)(H,55,64)(H,56,75)(H,57,74)(H,58,73)(H,59,71)(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,66,67)(H,68,69)(H2,79,80,81)/t28-,32-,33-,34-,35-,36-,37-,38-,42-,43-/m0/s1	JGMPATNFPYRSGK-ZIEPZQJASA-N
CHEMBL439285	CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NCc2cccc3ccccc23)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O	InChI=1S/C107H148N28O27S2/c1-8-56(6)88-104(161)129-76(48-86(144)145)97(154)120-67(28-17-39-115-106(111)112)91(148)127-74(45-62-50-118-66-27-15-14-26-65(62)66)96(153)126-72(44-59-31-33-63(136)34-32-59)95(152)132-78(100(157)121-70(35-37-81(108)137)92(149)125-73(43-58-20-10-9-11-21-58)99(156)133-87(55(4)5)103(160)123-69(36-38-84(140)141)90(147)119-51-83(110)139)52-163-164-53-79(131-94(151)71(42-54(2)3)124-89(146)57(7)117-49-61-24-16-23-60-22-12-13-25-64(60)61)101(158)128-75(47-85(142)143)98(155)130-77(46-82(109)138)105(162)135-41-19-30-80(135)102(159)122-68(93(150)134-88)29-18-40-116-107(113)114/h9-16,20-27,31-34,50,54-57,67-80,87-88,117-118,136H,8,17-19,28-30,35-49,51-53H2,1-7H3,(H2,108,137)(H2,109,138)(H2,110,139)(H,119,147)(H,120,154)(H,121,157)(H,122,159)(H,123,160)(H,124,146)(H,125,149)(H,126,153)(H,127,148)(H,128,158)(H,129,161)(H,130,155)(H,131,151)(H,132,152)(H,133,156)(H,134,150)(H,140,141)(H,142,143)(H,144,145)(H4,111,112,115)(H4,113,114,116)/t56-,57-,67+,68-,69-,70-,71-,72+,73-,74-,75+,76-,77-,78+,79+,80+,87-,88+/m0/s1	ZONWJXVPELVURD-BMGQWBBKSA-N
CHEMBL438541	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O	InChI=1S/C202H333N59O63S/c1-29-101(19)156(195(319)222-103(21)160(211)284)256-190(314)139(85-154(282)283)250-182(306)130(76-97(11)12)245-180(304)128(74-95(7)8)243-170(294)115(45-35-37-66-204)229-168(292)116(46-38-67-218-201(212)213)231-186(310)136(82-148(210)271)249-192(316)141(90-264)253-185(309)134(80-111-86-216-91-220-111)239-162(286)105(23)224-167(291)118(50-57-144(206)267)232-171(295)119(51-58-145(207)268)227-161(285)104(22)225-177(301)126(72-93(3)4)242-174(298)121(53-60-147(209)270)234-187(311)137(83-152(278)279)240-163(287)106(24)223-166(290)114(44-34-36-65-203)237-197(321)158(108(26)265)258-176(300)124(64-71-325-28)236-172(296)122(54-61-149(272)273)235-179(303)131(77-98(13)14)251-194(318)155(100(17)18)255-175(299)123(55-62-150(274)275)233-169(293)117(47-39-68-219-202(214)215)230-178(302)127(73-94(5)6)244-181(305)129(75-96(9)10)246-184(308)135(81-112-87-217-92-221-112)248-183(307)133(79-110-42-32-31-33-43-110)252-198(322)159(109(27)266)259-189(313)132(78-99(15)16)247-188(312)138(84-153(280)281)241-164(288)107(25)226-191(315)140(89-263)254-196(320)157(102(20)30-2)257-193(317)142-48-40-69-260(142)200(324)143-49-41-70-261(143)199(323)125(56-63-151(276)277)238-173(297)120(52-59-146(208)269)228-165(289)113(205)88-262/h31-33,42-43,86-87,91-109,113-143,155-159,262-266H,29-30,34-41,44-85,88-90,203-205H2,1-28H3,(H2,206,267)(H2,207,268)(H2,208,269)(H2,209,270)(H2,210,271)(H2,211,284)(H,216,220)(H,217,221)(H,222,319)(H,223,290)(H,224,291)(H,225,301)(H,226,315)(H,227,285)(H,228,289)(H,229,292)(H,230,302)(H,231,310)(H,232,295)(H,233,293)(H,234,311)(H,235,303)(H,236,296)(H,237,321)(H,238,297)(H,239,286)(H,240,287)(H,241,288)(H,242,298)(H,243,294)(H,244,305)(H,245,304)(H,246,308)(H,247,312)(H,248,307)(H,249,316)(H,250,306)(H,251,318)(H,252,322)(H,253,309)(H,254,320)(H,255,299)(H,256,314)(H,257,317)(H,258,300)(H,259,313)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H4,212,213,218)(H4,214,215,219)/t101-,102-,103-,104-,105-,106-,107-,108+,109+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,155-,156-,157-,158-,159-/m0/s1	ULFJHGQZCBUUNY-AOYYDUKCSA-N
CHEMBL438822	O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1	InChI=1S/C37H41F3N4O4/c38-28-11-5-25(6-12-28)37(26-7-13-29(39)14-8-26,27-9-15-30(40)16-10-27)20-34(46)44-23-31(45)19-33(44)36(48)43-18-2-4-32(43)35(47)42-22-24-3-1-17-41-21-24/h5-16,24,31-33,41,45H,1-4,17-23H2,(H,42,47)/t24-,31-,32-,33+/m1/s1	DKABYCZEFMBXSO-BMSWWXRLSA-N
CHEMBL500021	CCC(C)CNc1nc(C#N)nc2c1NCN2Cc1ccccc1	InChI=1S/C18H22N6/c1-3-13(2)10-20-17-16-18(23-15(9-19)22-17)24(12-21-16)11-14-7-5-4-6-8-14/h4-8,13,21H,3,10-12H2,1-2H3,(H,20,22,23)	HDACYHCKZGLUJI-UHFFFAOYSA-N
CHEMBL265024	CCOC(=O)COC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2	InChI=1S/C19H30N2O5/c1-2-25-17(23)12-26-16(22)4-3-5-20-18(24)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15H,2-12H2,1H3,(H2,20,21,24)	GUVIYXHDBVMZJB-UHFFFAOYSA-N
CHEMBL263555	CC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C	InChI=1S/C28H38F3N5O/c1-6-24(22-7-9-23(10-8-22)28(29,30)31)36-16-15-35(17-19(36)2)27(5)11-13-34(14-12-27)26(37)25-20(3)32-18-33-21(25)4/h7-10,18-19,24H,6,11-17H2,1-5H3/t19-,24-/m0/s1	BQIFXNSKBXZEIQ-CYFREDJKSA-N
CHEMBL263956	CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H]1C	InChI=1S/C32H43NO6/c1-4-5-6-7-14-19-28-23(2)32(37)39-29(21-25-17-12-9-13-18-25)31(36)33(3)26(27(34)22-30(35)38-28)20-24-15-10-8-11-16-24/h8-13,15-18,23,26-29,34H,4-7,14,19-22H2,1-3H3/t23-,26-,27+,28+,29-/m0/s1	SHKAVHLKQFRDQE-OANXNEKNSA-N
CHEMBL265282	CCCN1c2cc(C)nc3c(-c4ccc(Cl)cc4Cl)nn(c23)C[C@@H]1CC	InChI=1S/C20H22Cl2N4/c1-4-8-25-14(5-2)11-26-20-17(25)9-12(3)23-19(20)18(24-26)15-7-6-13(21)10-16(15)22/h6-7,9-10,14H,4-5,8,11H2,1-3H3/t14-/m0/s1	UOLDHCLTONXNAU-AWEZNQCLSA-N
CHEMBL440264	CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC(N)CSC1CC(=O)N(CCC(=O)O[C@@H](C(=O)O[C@@H]2C(C)=CC3[C@@H](OC(C)=O)C(=O)[C@]4(C)[C@@H](O)C[C@H]5OC[C@@]5(OC(C)=O)[C@H]4[C@H](OC(=O)c4ccccc4)[C@@]2(O)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O	InChI=1S/C104H145N21O25S2/c1-57-49-66-82(146-58(2)126)85(132)102(6)76(128)53-77-103(56-145-77,150-59(3)127)84(102)87(149-97(142)62-31-15-10-16-32-62)104(144,101(66,4)5)86(57)148-98(143)83(81(60-27-11-8-12-28-60)124-89(134)61-29-13-9-14-30-61)147-80(131)40-47-125-79(130)52-75(96(125)141)152-55-64(108)51-78(129)117-69(38-25-45-114-99(110)111)90(135)120-72(39-26-46-115-100(112)113)92(137)122-73(41-48-151-7)94(139)119-71(37-21-24-44-107)93(138)123-74(50-63-54-116-67-34-18-17-33-65(63)67)95(140)121-70(36-20-23-43-106)91(136)118-68(88(109)133)35-19-22-42-105/h8-18,27-34,49,54,64,66,68-77,81-84,86-87,116,128,144H,19-26,35-48,50-53,55-56,105-108H2,1-7H3,(H2,109,133)(H,117,129)(H,118,136)(H,119,139)(H,120,135)(H,121,140)(H,122,137)(H,123,138)(H,124,134)(H4,110,111,114)(H4,112,113,115)/t64?,66?,68-,69-,70-,71-,72-,73-,74-,75?,76-,77+,81-,82+,83+,84-,86+,87-,102+,103-,104+/m0/s1	GVTSMEVGCLKXIZ-OTIVZNJFSA-N
CHEMBL438027	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC	InChI=1S/C106H153N25O32S5/c1-11-53(7)84(104(160)122-73(106(162)163)37-58-41-110-63-23-17-16-22-61(58)63)131-105(161)85(54(8)12-2)130-96(152)72(40-82(140)141)116-86(142)55(9)112-91(147)70(38-59-42-109-50-111-59)119-100(156)77-47-166-165-46-62(108)87(143)123-74(43-132)99(155)128-78-48-167-168-49-79(102(158)129-83(52(5)6)103(159)121-69(36-57-25-27-60(135)28-26-57)93(149)118-68(94(150)127-77)35-56-20-14-13-15-21-56)126-89(145)65(29-30-80(136)137)114-88(144)64(24-18-19-32-107)113-95(151)71(39-81(138)139)120-90(146)66(31-33-164-10)115-92(148)67(34-51(3)4)117-97(153)75(44-133)124-98(154)76(45-134)125-101(78)157/h13-17,20-23,25-28,41-42,50-55,62,64-79,83-85,110,132-135H,11-12,18-19,24,29-40,43-49,107-108H2,1-10H3,(H,109,111)(H,112,147)(H,113,151)(H,114,144)(H,115,148)(H,116,142)(H,117,153)(H,118,149)(H,119,156)(H,120,146)(H,121,159)(H,122,160)(H,123,143)(H,124,154)(H,125,157)(H,126,145)(H,127,150)(H,128,155)(H,129,158)(H,130,152)(H,131,161)(H,136,137)(H,138,139)(H,140,141)(H,162,163)/t53-,54-,55-,62+,64-,65+,66-,67+,68+,69-,70-,71+,72-,73-,74+,75-,76+,77+,78-,79-,83+,84-,85-/m0/s1	GPXBRNIRVKHDIH-GJQPXJDTSA-N
CHEMBL438032	CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O	InChI=1S/C109H186N40O32/c1-15-56(10)86(106(180)181)146-84(159)47-125-87(161)57(11)131-88(162)58(12)133-98(172)69(41-60-43-121-51-130-60)142-101(175)70(42-80(114)155)136-82(157)45-127-92(166)72(49-150)144-89(163)59(13)132-94(168)65(27-30-78(112)153)140-103(177)76(40-55(8)9)147(14)104(178)71(39-54(6)7)143-96(170)63(23-18-34-124-109(119)120)137-97(171)66(28-31-79(113)154)139-100(174)68(38-53(4)5)141-95(169)62(22-17-33-123-108(117)118)134-81(156)44-126-91(165)64(26-29-77(111)152)138-99(173)67(37-52(2)3)135-83(158)46-128-102(176)74-24-19-36-149(74)105(179)75-25-20-35-148(75)85(160)48-129-93(167)73(50-151)145-90(164)61(110)21-16-32-122-107(115)116/h43,51-59,61-76,86,150-151H,15-42,44-50,110H2,1-14H3,(H2,111,152)(H2,112,153)(H2,113,154)(H2,114,155)(H,121,130)(H,125,161)(H,126,165)(H,127,166)(H,128,176)(H,129,167)(H,131,162)(H,132,168)(H,133,172)(H,134,156)(H,135,158)(H,136,157)(H,137,171)(H,138,173)(H,139,174)(H,140,177)(H,141,169)(H,142,175)(H,143,170)(H,144,163)(H,145,164)(H,146,159)(H,180,181)(H4,115,116,122)(H4,117,118,123)(H4,119,120,124)/t56-,57-,58-,59-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,86-/m0/s1	NICCIEPPPAQKOE-OECIXKRNSA-N
CHEMBL438327	CN(C)[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)CC[C@H]1N	InChI=1S/C24H49N7O9/c1-31(2)17-20(39-23-11(27)4-3-10(8-26)37-23)12(28)7-13(30-22(36)14(33)5-6-25)21(17)40-24-19(35)16(29)18(34)15(9-32)38-24/h10-21,23-24,32-35H,3-9,25-29H2,1-2H3,(H,30,36)/t10-,11+,12-,13+,14-,15+,16-,17+,18+,19+,20+,21-,23+,24+/m0/s1	DQDZPRNYRFZFLC-LUZHBUOOSA-N
CHEMBL4116102	N=C(N)NC(=O)OCc1cccc(N2CCC(Oc3cccnc3)CC2)c1F	InChI=1S/C19H22FN5O3/c20-17-13(12-27-19(26)24-18(21)22)3-1-5-16(17)25-9-6-14(7-10-25)28-15-4-2-8-23-11-15/h1-5,8,11,14H,6-7,9-10,12H2,(H4,21,22,24,26)	DCWSCSVWLWCSMR-UHFFFAOYSA-N
CHEMBL439094	CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	InChI=1S/C78H107N21O18/c1-5-42(4)65(76(116)89-51(22-14-28-86-78(84)85)68(108)90-52(66(83)106)31-43-16-8-6-9-17-43)98-64(105)39-88-67(107)53(32-44-18-10-7-11-19-44)91-74(114)59(40-100)97-73(113)57(36-62(81)103)95-70(110)55(34-46-38-87-50-21-13-12-20-48(46)50)93-71(111)56(35-61(80)102)94-69(109)54(33-45-24-26-47(101)27-25-45)92-72(112)58(37-63(82)104)96-75(115)60-23-15-29-99(60)77(117)49(79)30-41(2)3/h6-13,16-21,24-27,38,41-42,49,51-60,65,87,100-101H,5,14-15,22-23,28-37,39-40,79H2,1-4H3,(H2,80,102)(H2,81,103)(H2,82,104)(H2,83,106)(H,88,107)(H,89,116)(H,90,108)(H,91,114)(H,92,112)(H,93,111)(H,94,109)(H,95,110)(H,96,115)(H,97,113)(H,98,105)(H4,84,85,86)/t42-,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1	BYGIEEDZRVUPEC-URDDEDKTSA-N
CHEMBL267740	CCCCc1oc2ccccc2c1Cc1cccc(/C(C)=C/Cn2oc(=O)[nH]c2=O)c1	InChI=1S/C25H26N2O4/c1-3-4-11-23-21(20-10-5-6-12-22(20)30-23)16-18-8-7-9-19(15-18)17(2)13-14-27-24(28)26-25(29)31-27/h5-10,12-13,15H,3-4,11,14,16H2,1-2H3,(H,26,28,29)/b17-13+	QCEFMNARTINCQJ-GHRIWEEISA-N
CHEMBL1203199	C[C@H](NC(=O)[C@H]1Cc2c(sc3ccccc23)CN1)c1ccccc1.Cl	InChI=1S/C20H20N2OS.ClH/c1-13(14-7-3-2-4-8-14)22-20(23)17-11-16-15-9-5-6-10-18(15)24-19(16)12-21-17;/h2-10,13,17,21H,11-12H2,1H3,(H,22,23);1H/t13-,17+;/m0./s1	OLKLYYGNTKPDGX-OZIFAFRSSA-N
CHEMBL440426	CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O	InChI=1S/C102H177N35O30S/c1-18-52(12)80(98(164)134-68(37-51(10)11)97(163)137-81(56(16)139)99(165)129-63(100(166)167)29-32-168-17)136-79(147)44-115-82(148)53(13)119-83(149)54(14)121-91(157)69(38-57-41-112-46-118-57)133-96(162)70(39-75(107)143)124-78(146)43-117-86(152)71(45-138)135-84(150)55(15)120-87(153)61(24-27-73(105)141)127-94(160)66(35-49(6)7)132-95(161)67(36-50(8)9)131-89(155)59(22-20-31-114-102(110)111)125-90(156)62(25-28-74(106)142)128-93(159)65(34-48(4)5)130-88(154)58(21-19-30-113-101(108)109)122-77(145)42-116-85(151)60(23-26-72(104)140)126-92(158)64(33-47(2)3)123-76(144)40-103/h41,46-56,58-71,80-81,138-139H,18-40,42-45,103H2,1-17H3,(H2,104,140)(H2,105,141)(H2,106,142)(H2,107,143)(H,112,118)(H,115,148)(H,116,151)(H,117,152)(H,119,149)(H,120,153)(H,121,157)(H,122,145)(H,123,144)(H,124,146)(H,125,156)(H,126,158)(H,127,160)(H,128,159)(H,129,165)(H,130,154)(H,131,155)(H,132,161)(H,133,162)(H,134,164)(H,135,150)(H,136,147)(H,137,163)(H,166,167)(H4,108,109,113)(H4,110,111,114)/t52-,53-,54-,55-,56+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,80-,81-/m0/s1	LATNKFOSVRBCQP-DAUJWZHGSA-N
CHEMBL264899	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1	InChI=1S/C30H28Cl2N2O2/c31-25-11-13-28(36-29-14-12-26(32)20-27(29)35)24(19-25)21-33-15-17-34(18-16-33)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19-20,30,35H,15-18,21H2	IGFMDPVCMXEVMZ-UHFFFAOYSA-N
CHEMBL444024	COC(=O)c1cc(CCc2ccc(OC)cc2OC)ccc1O	InChI=1S/C18H20O5/c1-21-14-8-7-13(17(11-14)22-2)6-4-12-5-9-16(19)15(10-12)18(20)23-3/h5,7-11,19H,4,6H2,1-3H3	OCROLQUDXVCBIY-UHFFFAOYSA-N
CHEMBL444145	C=C(CO)[C@]12C=C3C(=O)C[C@@H](C(C)C)[C@]3(C)C[C@@H](O)[C@@]1(C)CC(=O)O2	InChI=1S/C20H28O5/c1-11(2)13-6-15(22)14-7-20(12(3)10-21)19(5,9-17(24)25-20)16(23)8-18(13,14)4/h7,11,13,16,21,23H,3,6,8-10H2,1-2,4-5H3/t13-,16+,18-,19+,20+/m0/s1	LAUXGJSHPLNZHD-LVQIXTDASA-N
CHEMBL444155	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C	InChI=1S/C118H223N39O28S/c1-17-66(11)90(153-96(166)71(125)36-21-27-46-119)113(183)148-81(56-63(5)6)105(175)140-73(42-33-52-133-116(127)128)97(167)136-60-87(162)152-89(65(9)10)111(181)150-84(61-158)108(178)144-75(39-24-30-49-122)99(169)141-77(41-26-32-51-124)103(173)154-91(67(12)18-2)112(182)146-80(45-55-186-16)102(172)142-78(43-34-53-134-117(129)130)100(170)143-79(44-35-54-135-118(131)132)104(174)155-93(69(14)20-4)115(185)151-85(62-159)109(179)145-76(40-25-31-50-123)101(171)147-83(58-88(163)164)107(177)156-92(68(13)19-3)114(184)149-82(57-64(7)8)106(176)157-94(70(15)160)110(180)137-59-86(161)138-74(38-23-29-48-121)98(168)139-72(95(126)165)37-22-28-47-120/h63-85,89-94,158-160H,17-62,119-125H2,1-16H3,(H2,126,165)(H,136,167)(H,137,180)(H,138,161)(H,139,168)(H,140,175)(H,141,169)(H,142,172)(H,143,170)(H,144,178)(H,145,179)(H,146,182)(H,147,171)(H,148,183)(H,149,184)(H,150,181)(H,151,185)(H,152,162)(H,153,166)(H,154,173)(H,155,174)(H,156,177)(H,157,176)(H,163,164)(H4,127,128,133)(H4,129,130,134)(H4,131,132,135)/t66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,89-,90-,91-,92-,93-,94-/m0/s1	HNLZEDHRHUWIOE-HTPBNUGYSA-N