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@@H](OC(C)=O)/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]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
