assay_uid stringlengths 9 15 | positive_smiles stringlengths 2 615 | positive_smiles_hash stringlengths 64 64 | negative_smiles listlengths 7 7 | negative_smiles_hashes listlengths 7 7 | example_weight float32 1 1.71 |
|---|---|---|---|---|---|
pubchem:975 | NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | 140204b302158173dbcdd00fd69cf21088114c2f5ce79e52879cdcefe05c863d | [
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)N(CCO)CCO",
"O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2C3C(=O)O",
"O=Cc1ccco1",
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O... | [
"43037b739b5cfa37ef41576c532ab39a634e960cc7b57870bc991385ed26e511",
"beea7e37023706f11e2c473a1cfd268915034878306ba8ed229c8a3bf53cd4dd",
"5db490ac38a6f4e4bacf150979eb82bbceadfebe8ddbf9b294e96f60545c54c6",
"d61d8581e62f0a0932634ccf4806359ef4339333a7ddae0cb7e8eda538d9551a",
"4a5b4eb27d2e840289b00ae070745c0a016... | 1.25 |
pubchem:975 | NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | 140204b302158173dbcdd00fd69cf21088114c2f5ce79e52879cdcefe05c863d | [
"C=CC(=O)CC",
"Nc1cc(Cl)ccc1Cl",
"CCC(C)(C)C",
"Nc1ccc(O)c(C(=O)O)c1",
"CC(C)=CCl",
"ClC(Cl)C(Cl)Cl",
"Cc1ccc(N)c([N+](=O)[O-])c1"
] | [
"7154099b643037c3bce6044e292e70cbc475edcd93ec394eabdf4436c70caa1a",
"3c893b2794b6ab1633d98e415d90326ca6f62ed16850ec4b1cfabcfbfd35c6db",
"44d67c292655205428c9a2aa5b15f2cf0192f807a3e736d3190bf360964065de",
"27088ee5952f8a12073b80a3f77865c18bd6c52f9e2afe7a563f8e7cd86e855a",
"852ffcc96719959db5ad3fcb9764196372e... | 1.25 |
pubchem:975 | CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1 | 68a6a22f2ffb0d5d5b6f218d818b4f495e4be342c8fafe5d8018c0a12371a972 | [
"C=CC(=O)CC",
"Nc1cc(Cl)ccc1Cl",
"CCC(C)(C)C",
"Nc1ccc(O)c(C(=O)O)c1",
"CC(C)=CCl",
"ClC(Cl)C(Cl)Cl",
"Cc1ccc(N)c([N+](=O)[O-])c1"
] | [
"7154099b643037c3bce6044e292e70cbc475edcd93ec394eabdf4436c70caa1a",
"3c893b2794b6ab1633d98e415d90326ca6f62ed16850ec4b1cfabcfbfd35c6db",
"44d67c292655205428c9a2aa5b15f2cf0192f807a3e736d3190bf360964065de",
"27088ee5952f8a12073b80a3f77865c18bd6c52f9e2afe7a563f8e7cd86e855a",
"852ffcc96719959db5ad3fcb9764196372e... | 1.25 |
pubchem:975 | CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1 | 68a6a22f2ffb0d5d5b6f218d818b4f495e4be342c8fafe5d8018c0a12371a972 | [
"CCCC=NO",
"c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1",
"CCCCCCC=O",
"CC(C)CCOC(=O)/C=C/c1ccccc1",
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"CC(=O)Nc1cccc(O)c1",
"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1"
] | [
"c14b2f336ad439bb043b44a87ed3768b78fc8e86128df16c253abcda5af0f738",
"01034fef4b08fc141dd7b9f97bb0446b20e9166d6b1faa127609737e403744c0",
"ce58e95e786fc87ee75b2803c3e5ae54dec1a8dc9207fc20c84b6202377d52ab",
"631b10caae02b5327cb49b8fe99aeb57b7f7d33c7e7df1b4d96a12eeb42074c8",
"410ccfc76f20b2dc47f078ed4e1dbe95b89... | 1.25 |
pubchem:975 | O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 44c40e296526df3f1d65c61464491569bf030110eaaba920f1ffadf8ef64c638 | [
"CCCC=NO",
"c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1",
"CCCCCCC=O",
"CC(C)CCOC(=O)/C=C/c1ccccc1",
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"CC(=O)Nc1cccc(O)c1",
"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1"
] | [
"c14b2f336ad439bb043b44a87ed3768b78fc8e86128df16c253abcda5af0f738",
"01034fef4b08fc141dd7b9f97bb0446b20e9166d6b1faa127609737e403744c0",
"ce58e95e786fc87ee75b2803c3e5ae54dec1a8dc9207fc20c84b6202377d52ab",
"631b10caae02b5327cb49b8fe99aeb57b7f7d33c7e7df1b4d96a12eeb42074c8",
"410ccfc76f20b2dc47f078ed4e1dbe95b89... | 1.25 |
pubchem:975 | O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 44c40e296526df3f1d65c61464491569bf030110eaaba920f1ffadf8ef64c638 | [
"c1ccc2ccccc2c1",
"Cc1ncc[nH]1",
"N=C(N)N=C(N)NCCc1ccccc1",
"CN1[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12",
"CC=C(c1ccc(O)cc1)C(CC)c1ccc(O)cc1",
"S=C=Nc1cccc2ccccc12",
"CC(=O)Nc1cccc(N)c1"
] | [
"a896d495b04a450b732a5bf6a5896266647c948af5d97014906f7afe145b9022",
"c69dec033446b4d0c2a4edc60230a5bfc7b9ccbb78ba871aa870c49a3a1fad4d",
"a4cb5bbdf4f681919ea2d6ee35049795ab8672e96aacbde339ec3560bbf346ab",
"3868beb96bf6e1cea4d4088628ea38d047d69e6fb98ae385781f6b5fa73bae28",
"b2a1707fafb1e2431d227f1b1807ccf9431... | 1.25 |
pubchem:975 | c1cc(OCC2CO2)cc(OCC2CO2)c1 | 2defa62b0afefe371baf7f117aa6ab7c676bc7a7e936a66e93ded82ed185a65f | [
"c1ccc2ccccc2c1",
"Cc1ncc[nH]1",
"N=C(N)N=C(N)NCCc1ccccc1",
"CN1[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12",
"CC=C(c1ccc(O)cc1)C(CC)c1ccc(O)cc1",
"S=C=Nc1cccc2ccccc12",
"CC(=O)Nc1cccc(N)c1"
] | [
"a896d495b04a450b732a5bf6a5896266647c948af5d97014906f7afe145b9022",
"c69dec033446b4d0c2a4edc60230a5bfc7b9ccbb78ba871aa870c49a3a1fad4d",
"a4cb5bbdf4f681919ea2d6ee35049795ab8672e96aacbde339ec3560bbf346ab",
"3868beb96bf6e1cea4d4088628ea38d047d69e6fb98ae385781f6b5fa73bae28",
"b2a1707fafb1e2431d227f1b1807ccf9431... | 1.25 |
pubchem:975 | c1cc(OCC2CO2)cc(OCC2CO2)c1 | 2defa62b0afefe371baf7f117aa6ab7c676bc7a7e936a66e93ded82ed185a65f | [
"O=Cc1ccccc1",
"CCOP(=O)(CC)OCC",
"CCN(Cc1ccccc1)c1ccccc1",
"O=[N+]([O-])c1c2ccccc2cc2ccccc12",
"COc1ccc(C(=O)c2ccccc2)c(O)c1",
"COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]",
"Nc1nc(CC(=O)O)cs1"
] | [
"8c15a1ca83578e93ffd1ca3d4bf534d760408167a5d5c5f03e9253f985de2eb0",
"1f2b3f16a170853d5f19214a029d436d1b979cc49a01a0a87015f6631a629770",
"f1bb479b10df9cfdd053493bf872429a9f50137750c1425fe89506fa4979d571",
"a9b2844c49dd32bc1a738f0e2041266cc3efa6b642ce70f06ef6600739c66d3c",
"26864113d8df0754cf42ac3583988f70fd9... | 1.25 |
pubchem:975 | C=CC(=O)OCCCCCCOC(=O)C=C | 7b5643914abfaab0406ed4321e470b0ef896330e1ef2cac28dd4093283026fcc | [
"O=Cc1ccccc1",
"CCOP(=O)(CC)OCC",
"CCN(Cc1ccccc1)c1ccccc1",
"O=[N+]([O-])c1c2ccccc2cc2ccccc12",
"COc1ccc(C(=O)c2ccccc2)c(O)c1",
"COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]",
"Nc1nc(CC(=O)O)cs1"
] | [
"8c15a1ca83578e93ffd1ca3d4bf534d760408167a5d5c5f03e9253f985de2eb0",
"1f2b3f16a170853d5f19214a029d436d1b979cc49a01a0a87015f6631a629770",
"f1bb479b10df9cfdd053493bf872429a9f50137750c1425fe89506fa4979d571",
"a9b2844c49dd32bc1a738f0e2041266cc3efa6b642ce70f06ef6600739c66d3c",
"26864113d8df0754cf42ac3583988f70fd9... | 1.25 |
pubchem:975 | C=CC(=O)OCCCCCCOC(=O)C=C | 7b5643914abfaab0406ed4321e470b0ef896330e1ef2cac28dd4093283026fcc | [
"CC(=O)Nc1ccccc1",
"C=C(C)c1ccccc1",
"Cc1cccc(C)c1O",
"CCCCNCC",
"C[Si](C)(C)Cl",
"Cc1ccc(N)cc1O",
"COc1ccccc1N"
] | [
"e9d92b28db6a4f52cbe38d1d60054c0c44e1e1cfd42a3e033abf28f22cdbb358",
"d321e1af18c5d530bc8db1b070245c3c1847de2b1d435f4f7e03f6143426c9c0",
"637d03ff9811d980cfd46d49bf50db1c93a9f2afc71e8032e96f72d93e0f0517",
"0c6f9d6bc0b8a46f4c07664d2054bae5c0b13f2895f927d55c4db56edfe02166",
"49087d02b9278a49de1464baa9cbd08ec0a... | 1.25 |
pubchem:975 | CCCCC=CC=CCC=O | 7974966fe61bf3c73a274c036c8e1bf4b4d221788bf721f84e03c779a6272ce2 | [
"CC(=O)Nc1ccccc1",
"C=C(C)c1ccccc1",
"Cc1cccc(C)c1O",
"CCCCNCC",
"C[Si](C)(C)Cl",
"Cc1ccc(N)cc1O",
"COc1ccccc1N"
] | [
"e9d92b28db6a4f52cbe38d1d60054c0c44e1e1cfd42a3e033abf28f22cdbb358",
"d321e1af18c5d530bc8db1b070245c3c1847de2b1d435f4f7e03f6143426c9c0",
"637d03ff9811d980cfd46d49bf50db1c93a9f2afc71e8032e96f72d93e0f0517",
"0c6f9d6bc0b8a46f4c07664d2054bae5c0b13f2895f927d55c4db56edfe02166",
"49087d02b9278a49de1464baa9cbd08ec0a... | 1.25 |
pubchem:975 | CCCCC=CC=CCC=O | 7974966fe61bf3c73a274c036c8e1bf4b4d221788bf721f84e03c779a6272ce2 | [
"Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O",
"COC(=O)CC#N",
"Cc1cc(C(=O)O)ccc1[N+](=O)[O-]",
"CCNS(=O)(=O)c1ccc(C)cc1",
"CC(C)OC(=O)Cc1ccccc1",
"Cc1ccccc1C=O",
"c1ccc2c(c1)ccc1ncccc12"
] | [
"a17e3cf5eb15d75b5da67c96b902e254f205e2104d64dc2695b88aaf9478b446",
"48795d0088dff40078b29ed0a48a341b6fa52fd31d4aafae4ba36e4b00cb087e",
"784ad5a983625d8085f69f4a62dff4b7a47138b178b0da34c7412cd06c40e1de",
"4f2b3f503733b8e9d4973ff356215baa2ef007c5ff47eb9d12bb34ba426173cc",
"6d3a2d0def78b8a06268736ea9e6756e4cc... | 1.25 |
pubchem:975 | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 172b8b65e565f55ac495a7159bc3e9adb0556cd519f61f3252b6bd374731a667 | [
"Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O",
"COC(=O)CC#N",
"Cc1cc(C(=O)O)ccc1[N+](=O)[O-]",
"CCNS(=O)(=O)c1ccc(C)cc1",
"CC(C)OC(=O)Cc1ccccc1",
"Cc1ccccc1C=O",
"c1ccc2c(c1)ccc1ncccc12"
] | [
"a17e3cf5eb15d75b5da67c96b902e254f205e2104d64dc2695b88aaf9478b446",
"48795d0088dff40078b29ed0a48a341b6fa52fd31d4aafae4ba36e4b00cb087e",
"784ad5a983625d8085f69f4a62dff4b7a47138b178b0da34c7412cd06c40e1de",
"4f2b3f503733b8e9d4973ff356215baa2ef007c5ff47eb9d12bb34ba426173cc",
"6d3a2d0def78b8a06268736ea9e6756e4cc... | 1.25 |
pubchem:975 | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 172b8b65e565f55ac495a7159bc3e9adb0556cd519f61f3252b6bd374731a667 | [
"Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1",
"CC(Cl)(Cl)Cl",
"CO",
"Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C",
"C=C(C)C(=O)OCC1CO1",
"CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1",
"Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O"
] | [
"4b2ffeaa43dc1d8eeea8f3e40c503c9bcb5b4e53a69e5338d0b6785e0676279e",
"be849a7e4890e5feac82675271e319ef514c4a30631eb3b61c746ef1e3024f67",
"fc8842c641d9150647f928e6c294ce26dd51ecae5ba30b114a78ddedcd398815",
"73a506a14d04e8d8465758c7adfda778dd08377aa1476c753bd0d04e144a52e0",
"6066219e3067c7a9db33ad0882c897de1b0... | 1.25 |
pubchem:975 | O=C(CCl)c1ccccc1 | 3649a7cfa591ec5ff72a0beaf1f3a60e455a06406613aa5894434a4b92947e37 | [
"Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1",
"CC(Cl)(Cl)Cl",
"CO",
"Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C",
"C=C(C)C(=O)OCC1CO1",
"CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1",
"Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O"
] | [
"4b2ffeaa43dc1d8eeea8f3e40c503c9bcb5b4e53a69e5338d0b6785e0676279e",
"be849a7e4890e5feac82675271e319ef514c4a30631eb3b61c746ef1e3024f67",
"fc8842c641d9150647f928e6c294ce26dd51ecae5ba30b114a78ddedcd398815",
"73a506a14d04e8d8465758c7adfda778dd08377aa1476c753bd0d04e144a52e0",
"6066219e3067c7a9db33ad0882c897de1b0... | 1.25 |
pubchem:975 | O=C(CCl)c1ccccc1 | 3649a7cfa591ec5ff72a0beaf1f3a60e455a06406613aa5894434a4b92947e37 | [
"Cc1ccc([N+](=O)[O-])c(N)c1",
"c1ccc2c(c1)CCNC2",
"CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O",
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O",
"CNc1ccc([N+](=O)[O-])cc1",
"Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
] | [
"9b803d2dfc1a60cd24c35bd44bd37afe12d4bdfa9a372084a888ef28860454aa",
"33083127c1f3826808995c0c607f1ef1a008c37b688f52f72fdd3bf711329973",
"86e7c5a803e33d1ac2609b2fdfdbd26f59a1b7c7096416f4ed6711b0e90c5197",
"032856a2a8e6c7cfb1f428d143a83edc4e19224472ed550d2c42b4f6f312fd1f",
"cca397c2f357fd5829266f14f29f8ca49cc... | 1.25 |
pubchem:975 | OC[P+](CO)(CO)CO | 4bf124ee34eb98e2d02f05b6c9d0fdcd433574704f9cffe6fd56b6ccba1054cb | [
"Cc1ccc([N+](=O)[O-])c(N)c1",
"c1ccc2c(c1)CCNC2",
"CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O",
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O",
"CNc1ccc([N+](=O)[O-])cc1",
"Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
] | [
"9b803d2dfc1a60cd24c35bd44bd37afe12d4bdfa9a372084a888ef28860454aa",
"33083127c1f3826808995c0c607f1ef1a008c37b688f52f72fdd3bf711329973",
"86e7c5a803e33d1ac2609b2fdfdbd26f59a1b7c7096416f4ed6711b0e90c5197",
"032856a2a8e6c7cfb1f428d143a83edc4e19224472ed550d2c42b4f6f312fd1f",
"cca397c2f357fd5829266f14f29f8ca49cc... | 1.25 |
pubchem:975 | OC[P+](CO)(CO)CO | 4bf124ee34eb98e2d02f05b6c9d0fdcd433574704f9cffe6fd56b6ccba1054cb | [
"CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1",
"C1CCCC1",
"CC(C)(C)OOC(C)(C)C",
"ClCCOCOCCCl",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl",
"Nc1ccccc1S(=O)(=O)O",
"CC(C)(C)OC=O"
] | [
"fa9e7e448478954ea54ddde85994926deb4ca4c878a55a5b431138c5738e03ad",
"8c2e3ed84f9272bb9c74fd5bb22819f61f7bf62201fefebdac729e0137b53413",
"4e2a5ac8cf39409984448bcabb2a97ebc154bb1daa0354188dd06453f82eebb1",
"fd24ace8caa87d3d0f875288a1692c8d9cca611b835c2f9eba104c6ff4f7e2a8",
"64cfa426e31da08a51db99b8a8733cbc6d6... | 1.25 |
pubchem:975 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[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 | e8a34e84ce5a8423acdf69cf378dbc1dba332166f0a4e9c9199855d645f86305 | [
"CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1",
"C1CCCC1",
"CC(C)(C)OOC(C)(C)C",
"ClCCOCOCCCl",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl",
"Nc1ccccc1S(=O)(=O)O",
"CC(C)(C)OC=O"
] | [
"fa9e7e448478954ea54ddde85994926deb4ca4c878a55a5b431138c5738e03ad",
"8c2e3ed84f9272bb9c74fd5bb22819f61f7bf62201fefebdac729e0137b53413",
"4e2a5ac8cf39409984448bcabb2a97ebc154bb1daa0354188dd06453f82eebb1",
"fd24ace8caa87d3d0f875288a1692c8d9cca611b835c2f9eba104c6ff4f7e2a8",
"64cfa426e31da08a51db99b8a8733cbc6d6... | 1.25 |
pubchem:975 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[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 | e8a34e84ce5a8423acdf69cf378dbc1dba332166f0a4e9c9199855d645f86305 | [
"CCC(C)(C)OC",
"CCCCC=O",
"CC(=O)c1cc(C)oc1C",
"Nc1ccc(N)c(Cl)c1",
"O=Nc1ccc(NO)cc1",
"O=[N+]([O-])c1cccc2ccccc12",
"ClC(Cl)c1ccccc1"
] | [
"630b5f1785376bee629f3d5692ba8c48974a5875e6c75a11394e205705e95bfa",
"2a5ef43ae4f6d2d8bb80c67a8539dee4c913ce96a7460ec46f6cc20de2d810c0",
"9cac6edef83cf9a535467f1faad681e3dd18e5058d32d63375dc274bffa89ab4",
"240777ecb215da24d1ddb08dbf059198ec751a843325df4f0fb6c2bbb54789f1",
"65e9fccc2667a334b41224ed807d208fb79... | 1.25 |
pubchem:975 | O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl | f1f7e26dd6d343c5481f62513c1cc9c8069988021434d68675be68eba3674d13 | [
"CCC(C)(C)OC",
"CCCCC=O",
"CC(=O)c1cc(C)oc1C",
"Nc1ccc(N)c(Cl)c1",
"O=Nc1ccc(NO)cc1",
"O=[N+]([O-])c1cccc2ccccc12",
"ClC(Cl)c1ccccc1"
] | [
"630b5f1785376bee629f3d5692ba8c48974a5875e6c75a11394e205705e95bfa",
"2a5ef43ae4f6d2d8bb80c67a8539dee4c913ce96a7460ec46f6cc20de2d810c0",
"9cac6edef83cf9a535467f1faad681e3dd18e5058d32d63375dc274bffa89ab4",
"240777ecb215da24d1ddb08dbf059198ec751a843325df4f0fb6c2bbb54789f1",
"65e9fccc2667a334b41224ed807d208fb79... | 1.25 |
pubchem:975 | O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl | f1f7e26dd6d343c5481f62513c1cc9c8069988021434d68675be68eba3674d13 | [
"CC(=O)c1cccc([N+](=O)[O-])c1",
"ClC(Cl)Br",
"Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"CCC1(c2ccccc2)C(=O)NCNC1=O",
"Nc1ccccc1C(=O)OCCc1ccccc1",
"N#Cc1ccccc1"
] | [
"228808284280ba55ee09bef47e98da9c4ace5a348a51ffbe3f8bf4d6bf1a3e73",
"1b6f83d9244dc12c0a15b6ec28a8d2d5e9fae8c7723cfa7072d699b1e30f92ba",
"8ae76caa938a94c827c3e7e59d358e2114c00794944759bffae8affa295af2f0",
"a0fed1dee1cc886b4e2787ec14cee849b8d6ba80c752aa281f53702d3ee69092",
"6a5af6e5300517aede7f7335867ec96713b... | 1.25 |
pubchem:975 | CN(N=O)C(=N)N[N+](=O)[O-] | 3e8b10b6605ebacb8d99715803fb19ff5015c5094a1ba9296577617939929fa4 | [
"CC(=O)c1cccc([N+](=O)[O-])c1",
"ClC(Cl)Br",
"Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"CCC1(c2ccccc2)C(=O)NCNC1=O",
"Nc1ccccc1C(=O)OCCc1ccccc1",
"N#Cc1ccccc1"
] | [
"228808284280ba55ee09bef47e98da9c4ace5a348a51ffbe3f8bf4d6bf1a3e73",
"1b6f83d9244dc12c0a15b6ec28a8d2d5e9fae8c7723cfa7072d699b1e30f92ba",
"8ae76caa938a94c827c3e7e59d358e2114c00794944759bffae8affa295af2f0",
"a0fed1dee1cc886b4e2787ec14cee849b8d6ba80c752aa281f53702d3ee69092",
"6a5af6e5300517aede7f7335867ec96713b... | 1.25 |
pubchem:975 | CN(N=O)C(=N)N[N+](=O)[O-] | 3e8b10b6605ebacb8d99715803fb19ff5015c5094a1ba9296577617939929fa4 | [
"O=C(O)c1cccc(Cl)c1",
"Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
"Clc1ccccc1",
"O=C/C=C/c1ccccc1",
"Cc1cccc(C)c1",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1",
"CN=C(NC#N)NCCSCc1[nH]cnc1C"
] | [
"2974ea48a6fe07ff3065d16ae4ad99421fe3a985794d8a478ef53689988baf7e",
"5d55a31c125a90684b3840f53d52b4e123dd28cefbf7f1915b476a686893347c",
"48220ac360214204c95074690c593650c1e889f551ec7b9bd17a27676259e45d",
"42e3a54f919a93a621c2937f9f8a2ca697cb92bf07f295e832e28406ae91e880",
"f666b55c117f3166015743b5a43fe2a5a44... | 1.25 |
pubchem:975 | N#CC(Cl)Cl | 874e50eba459835877c43a3860795924bdc8d26f091e732fa7a4e615be16ad07 | [
"O=C(O)c1cccc(Cl)c1",
"Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
"Clc1ccccc1",
"O=C/C=C/c1ccccc1",
"Cc1cccc(C)c1",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1",
"CN=C(NC#N)NCCSCc1[nH]cnc1C"
] | [
"2974ea48a6fe07ff3065d16ae4ad99421fe3a985794d8a478ef53689988baf7e",
"5d55a31c125a90684b3840f53d52b4e123dd28cefbf7f1915b476a686893347c",
"48220ac360214204c95074690c593650c1e889f551ec7b9bd17a27676259e45d",
"42e3a54f919a93a621c2937f9f8a2ca697cb92bf07f295e832e28406ae91e880",
"f666b55c117f3166015743b5a43fe2a5a44... | 1.25 |
pubchem:975 | N#CC(Cl)Cl | 874e50eba459835877c43a3860795924bdc8d26f091e732fa7a4e615be16ad07 | [
"Nc1ncc([N+](=O)[O-])s1",
"CCCCC(CC)CO",
"CC(=O)C(C)=O",
"Cc1cc(N=Nc2ccccc2C)ccc1N",
"COc1ccc(OC)cc1",
"C=CCCC#N",
"NC(=O)c1ccc([N+](=O)[O-])cc1"
] | [
"6f266b2c3f7d35c065d7ae869e5ba8a28d3437fa895b32c26e7435c2b2394acd",
"69116bef4645b8d67cd2cec7b613ea7a3b2cc0cb36399805a4f98929a49252d0",
"5a3f30e5695955af2ca159f73ed43839ac5e5a0b74f646a0cfac60025e1ba597",
"3defd6a4c85ce6f2b4f0f67630f8f6d1a0f4aa4b1559efa6f5b1f87084f69762",
"69f42916e639ef2c85bf90049d94f378d9b... | 1.25 |
pubchem:975 | N=C(N=C(N)NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 | d539496011690b01f04b965b3b90af77043aab440c44e567d40b2364c5272653 | [
"Nc1ncc([N+](=O)[O-])s1",
"CCCCC(CC)CO",
"CC(=O)C(C)=O",
"Cc1cc(N=Nc2ccccc2C)ccc1N",
"COc1ccc(OC)cc1",
"C=CCCC#N",
"NC(=O)c1ccc([N+](=O)[O-])cc1"
] | [
"6f266b2c3f7d35c065d7ae869e5ba8a28d3437fa895b32c26e7435c2b2394acd",
"69116bef4645b8d67cd2cec7b613ea7a3b2cc0cb36399805a4f98929a49252d0",
"5a3f30e5695955af2ca159f73ed43839ac5e5a0b74f646a0cfac60025e1ba597",
"3defd6a4c85ce6f2b4f0f67630f8f6d1a0f4aa4b1559efa6f5b1f87084f69762",
"69f42916e639ef2c85bf90049d94f378d9b... | 1.25 |
pubchem:975 | N=C(N=C(N)NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 | d539496011690b01f04b965b3b90af77043aab440c44e567d40b2364c5272653 | [
"CCc1cc(C(N)=S)ccn1",
"O=C(O)c1ccccc1[N+](=O)[O-]",
"CC(=O)OCC(COC(C)=O)OC(C)=O",
"O=C(Oc1ccccc1)c1ccccc1O",
"C=CCc1cc(OC)c2c(c1)OCO2",
"CSc1ccc(C=O)cc1",
"Cc1cccc(C(=O)O)c1[N+](=O)[O-]"
] | [
"c50a026a700eed75b8dcb0d3fa481e4250820581ef5d8e76605f3b45caa7741d",
"ef710280dee0319df77810e682292d100aae1c22705b9e17aa9ef7b3eb911681",
"b66fbf1565b4af45d6be71572952cee0a9811b54690a49ff8eac467ea796c69c",
"2af22d07c5286861c934395031c088c67d409af7e20d2f54701ad25453cd4d3f",
"bfd4b7b4ff064cf1546d358a948f2fca8d0... | 1.25 |
pubchem:977607 | CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc(Br)cc2)C1 | de27f7a121d1a4d323e4280c728491dd58b982db3f06b6d6f7358eb0592c2de0 | [
"c1ccc(-c2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1",
"Cc1ccccc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1",
"CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCN1CCOCC1",
"CCOc1ccc(CCNC(=O)Cn2ccc3ccccc3c2=O)cc1OCC",
"CC1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)C1(c2ccccc2)CCCC1",
"CNC[C@@H](Cc1ccccc1)NC[C@@H](CC1CCCCC1)NCCCc1ccccc1",
"COc1ccc... | [
"3aaebe70a94d614365519fd13b5772bb4baeb00fd2716f57d5e0d147949c84a3",
"3c91ae05d113560dbbe50b7828ad923b0970ec4bdd914ce5b3d6182bf1eb9437",
"163cbd3955edee02da4377c00042f053440f4c9fa5cc214124b5c422dbdd225d",
"45f25c355c7634faa403cdcbcf838cfc0ee9a5aad8646f45522812f57def256d",
"32a479feef8cd7e27234fb6942728d14e14... | 1.098359 |
pubchem:977607 | CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc(Br)cc2)C1 | de27f7a121d1a4d323e4280c728491dd58b982db3f06b6d6f7358eb0592c2de0 | [
"Cc1c(O)cnc2nn(-c3ccccc3)c(=N)n12",
"COC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1N",
"COc1ccc(NC(=O)c2csc(C)c2)cc1OC",
"CCc1nc(N)nc2c1C(=O)CC(C)(C)C2",
"COc1ccc(C(O)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1",
"O=C(c1cccs1)c1coc2ccc(O)c(CN3CCOCC3)c12",
"COc1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC"
] | [
"f16775139512c0da664a9d6e9dbcfae4f03302bf8282306e9f4c6266c1227a1e",
"f7015d7167c77fb0478aaf377f444447b4050373bc8880723ecf4b0b099f63f1",
"b6cc387252aa1b5c63da7db3dc8a3f9c71f71eab12425f999d33bd3b1d3f4495",
"f6fa2cdec73ad3614b54126292729a44aea258ab5dc85e89fb91e34d51af8a64",
"91336401cb89a13786465f25203cd941502... | 1.098359 |
pubchem:977607 | C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 | f0485c1402169bfdeb1d1a7ecd981fe0589ba748c9cb6a25c2f141c2b8e309b9 | [
"Cc1c(O)cnc2nn(-c3ccccc3)c(=N)n12",
"COC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1N",
"COc1ccc(NC(=O)c2csc(C)c2)cc1OC",
"CCc1nc(N)nc2c1C(=O)CC(C)(C)C2",
"COc1ccc(C(O)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1",
"O=C(c1cccs1)c1coc2ccc(O)c(CN3CCOCC3)c12",
"COc1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC"
] | [
"f16775139512c0da664a9d6e9dbcfae4f03302bf8282306e9f4c6266c1227a1e",
"f7015d7167c77fb0478aaf377f444447b4050373bc8880723ecf4b0b099f63f1",
"b6cc387252aa1b5c63da7db3dc8a3f9c71f71eab12425f999d33bd3b1d3f4495",
"f6fa2cdec73ad3614b54126292729a44aea258ab5dc85e89fb91e34d51af8a64",
"91336401cb89a13786465f25203cd941502... | 1.082455 |
pubchem:977607 | C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 | f0485c1402169bfdeb1d1a7ecd981fe0589ba748c9cb6a25c2f141c2b8e309b9 | [
"CCOC(=O)C1(C)CCCCN1C(=O)c1cccc(Cl)c1",
"CONc1nc(NC(C)(C)C)nc(OCC#N)n1",
"CC(=NNC(=O)c1ccc(Br)s1)c1ccncc1",
"O=C1Nc2cnc(Cl)nc2Nc2ccccc21",
"CCCCCCn1c(-c2cccs2)n[nH]c1=S",
"COc1cc(C(=O)Nc2ccn(C)n2)ccc1OC(F)F",
"CCOc1nc(NC(=O)NS(=O)(=O)c2cccc(Cl)c2)nc(-c2ccccc2)n1"
] | [
"43ced061c56f4dbd7909af778f310da3577dc1c70e9156eb2d9d66d87d3854bc",
"4001cdac77b56be290be49ffe7aafec94c91b66d3c86afd85b28cdb8873ebea0",
"4d650c54fbf23b70791c6294d9866a21511054f4e8ea45dbe04e195da70c85a6",
"227a4d06243285dcc52506ca0fa7be08aa61cc0d91a97dbd44051d16c3a7a62d",
"49f111e4dcffc7a4bb5e8aee0b81f32becd... | 1.082455 |
pubchem:977607 | COc1ccc(CCn2ccc(=O)c(Cc3c(F)cccc3Cl)c2O)cc1OC | fc48617970743b8bb1d66a6cb1e792d6acec7122e45d931ed84cc6cce5489b13 | [
"CCOC(=O)C1(C)CCCCN1C(=O)c1cccc(Cl)c1",
"CONc1nc(NC(C)(C)C)nc(OCC#N)n1",
"CC(=NNC(=O)c1ccc(Br)s1)c1ccncc1",
"O=C1Nc2cnc(Cl)nc2Nc2ccccc21",
"CCCCCCn1c(-c2cccs2)n[nH]c1=S",
"COc1cc(C(=O)Nc2ccn(C)n2)ccc1OC(F)F",
"CCOc1nc(NC(=O)NS(=O)(=O)c2cccc(Cl)c2)nc(-c2ccccc2)n1"
] | [
"43ced061c56f4dbd7909af778f310da3577dc1c70e9156eb2d9d66d87d3854bc",
"4001cdac77b56be290be49ffe7aafec94c91b66d3c86afd85b28cdb8873ebea0",
"4d650c54fbf23b70791c6294d9866a21511054f4e8ea45dbe04e195da70c85a6",
"227a4d06243285dcc52506ca0fa7be08aa61cc0d91a97dbd44051d16c3a7a62d",
"49f111e4dcffc7a4bb5e8aee0b81f32becd... | 1.07548 |
pubchem:977607 | COc1ccc(CCn2ccc(=O)c(Cc3c(F)cccc3Cl)c2O)cc1OC | fc48617970743b8bb1d66a6cb1e792d6acec7122e45d931ed84cc6cce5489b13 | [
"COc1ccc(CN2CCN(Cc3ccccc3F)CC2)cc1",
"Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O",
"COc1ccc(-c2nc(-c3cccnc3)no2)cc1OC",
"CC1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1",
"C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)N1CCOCC1",
"CCOc1ncccc1C(=O)Nc1ncc(C)s1",
"COc1ccc(CN(C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1OC"
] | [
"aa912a0bb91b86810ae0cfaf10befea20d820200004978a45bdab9d79cef50cc",
"368e52d0a362eef8d425be3094db54f985608c92a68fbc4aebbaa051037303e4",
"9a8e25ae76f3466b1352445486d1254026f828036f5d6047aad2a7c3c8f07c8d",
"8cbc9f0a6b4ac69d38b6fb5f5ead0d918c1ac6f26547882b6c3c5ae7c9e2f818",
"9cb15fbc6ac1e602ff37ecda693e8476a3d... | 1.07548 |
pubchem:977607 | O=C(O)c1ccc(-n2nnnc2SCc2ccccc2F)cc1 | de90cb1ac9fdf2dda1867fa027efb10ba1966b06d09661b7d5cb81200a397455 | [
"COc1ccc(CN2CCN(Cc3ccccc3F)CC2)cc1",
"Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O",
"COc1ccc(-c2nc(-c3cccnc3)no2)cc1OC",
"CC1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1",
"C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)N1CCOCC1",
"CCOc1ncccc1C(=O)Nc1ncc(C)s1",
"COc1ccc(CN(C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1OC"
] | [
"aa912a0bb91b86810ae0cfaf10befea20d820200004978a45bdab9d79cef50cc",
"368e52d0a362eef8d425be3094db54f985608c92a68fbc4aebbaa051037303e4",
"9a8e25ae76f3466b1352445486d1254026f828036f5d6047aad2a7c3c8f07c8d",
"8cbc9f0a6b4ac69d38b6fb5f5ead0d918c1ac6f26547882b6c3c5ae7c9e2f818",
"9cb15fbc6ac1e602ff37ecda693e8476a3d... | 1.070245 |
pubchem:977607 | O=C(O)c1ccc(-n2nnnc2SCc2ccccc2F)cc1 | de90cb1ac9fdf2dda1867fa027efb10ba1966b06d09661b7d5cb81200a397455 | [
"COc1ccc(CCN(C)C(=O)COc2cccc(-n3cnnn3)c2)cc1OC",
"C=CCNc1nc(NCc2ccco2)nc(OCC)n1",
"CNc1nc(Sc2ccccc2)cc(C(F)(F)F)n1",
"c1ccc(-c2nnc3n2-c2ccccc2SC3)cc1",
"COc1ccc(-c2nc(CCl)cs2)cc1OC",
"CCOc1ncccc1C(=O)Nc1ccccc1F",
"COc1ccc(C(=O)Cc2ccc3c(c2)OCO3)c(O)c1"
] | [
"4ef86c6c5567b4dafe2fdf39295e978af7800dbe9b52cc0120fa6fbe4bef49a2",
"8ca36d42681f90374b7ec49009f204b830d4499857b796235a4e1363da5adbd6",
"5e0865931c12d6065e7c3b6793e2e87581ee046469630e0cc14ca22ac01a865c",
"3bfcbb5209a40c9984f326d60e584f9d20693aa162de910c1a6de9ed5f1da8b9",
"eef081a0c6ed14fedb9c6575fdf9b1e1a5c... | 1.070245 |
pubchem:977607 | Cc1ccc(S(=O)(=O)C=CS(=O)(=O)c2ccc(C)cc2)cc1 | f11dc1348f9f962a46f28f09dbc62e9921a9ea104d698ba46cd9294e69d13ee9 | [
"COc1ccc(CCN(C)C(=O)COc2cccc(-n3cnnn3)c2)cc1OC",
"C=CCNc1nc(NCc2ccco2)nc(OCC)n1",
"CNc1nc(Sc2ccccc2)cc(C(F)(F)F)n1",
"c1ccc(-c2nnc3n2-c2ccccc2SC3)cc1",
"COc1ccc(-c2nc(CCl)cs2)cc1OC",
"CCOc1ncccc1C(=O)Nc1ccccc1F",
"COc1ccc(C(=O)Cc2ccc3c(c2)OCO3)c(O)c1"
] | [
"4ef86c6c5567b4dafe2fdf39295e978af7800dbe9b52cc0120fa6fbe4bef49a2",
"8ca36d42681f90374b7ec49009f204b830d4499857b796235a4e1363da5adbd6",
"5e0865931c12d6065e7c3b6793e2e87581ee046469630e0cc14ca22ac01a865c",
"3bfcbb5209a40c9984f326d60e584f9d20693aa162de910c1a6de9ed5f1da8b9",
"eef081a0c6ed14fedb9c6575fdf9b1e1a5c... | 1.054992 |
pubchem:977607 | Cc1ccc(S(=O)(=O)C=CS(=O)(=O)c2ccc(C)cc2)cc1 | f11dc1348f9f962a46f28f09dbc62e9921a9ea104d698ba46cd9294e69d13ee9 | [
"O=C(O)c1ccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)cc1",
"Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12",
"COc1cc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC",
"NNc1nc(-c2ccccc2)c2ccccc2n1",
"COc1ccc(CN(C)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(OC)c1",
"COc1ccc(C2=NOC(C(=O)Nc3cccnc3)C2)cc1OC",
"... | [
"7c0bb723a266bbc03acfeab7f9a89f06ceb67fa911daa6568e447da5816aa981",
"06a36e7638d97957d001665d6bc89a875a28a4cd36ccd3bfe03b875e557b0713",
"f36e8091eab56f12869ade61a10b172ab78dc8b49b562060e99944b8da1b402c",
"b98904c36c355dfc48934d9970fa515e24fc3d070cec9845ca9e1d0ca62929ed",
"c4cd7121c16b40898ac8ac03fac4491682a... | 1.054992 |
pubchem:977607 | COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1OC | d0e3f2c6a8626e69eb24581fe18cfcb08930725de20dc19decf8ae3afa66c634 | [
"O=C(O)c1ccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)cc1",
"Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12",
"COc1cc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC",
"NNc1nc(-c2ccccc2)c2ccccc2n1",
"COc1ccc(CN(C)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(OC)c1",
"COc1ccc(C2=NOC(C(=O)Nc3cccnc3)C2)cc1OC",
"... | [
"7c0bb723a266bbc03acfeab7f9a89f06ceb67fa911daa6568e447da5816aa981",
"06a36e7638d97957d001665d6bc89a875a28a4cd36ccd3bfe03b875e557b0713",
"f36e8091eab56f12869ade61a10b172ab78dc8b49b562060e99944b8da1b402c",
"b98904c36c355dfc48934d9970fa515e24fc3d070cec9845ca9e1d0ca62929ed",
"c4cd7121c16b40898ac8ac03fac4491682a... | 1.054359 |
pubchem:977607 | COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1OC | d0e3f2c6a8626e69eb24581fe18cfcb08930725de20dc19decf8ae3afa66c634 | [
"COc1ccc2oc(C(=O)Nc3nnc(C)s3)c(C)c2c1",
"Cc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cccc1C(=O)O",
"O=C(O)c1ccc(-n2nnnc2SCc2cccc(Br)c2)cc1",
"O=C(c1ccccc1)N(C(=O)c1ccccc1)N1CCCC1",
"COC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1",
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C",
"COc1ccc(-c2ccc(=O)n(CC... | [
"75bbca9fb7515eea6f491a954f8304103b918e0a455f3666918a9c7a00896006",
"c2234a428619c81f1578be2ff0e1965b58039e9bb12b448086499e4e2e1628c1",
"a60decde3050622a7a5e8dd84a2d8d9cc7f3bc8313addf951b047bf61e2def14",
"3411dac1c5e109a5583eacc73a3c55cf093c30136e77fd4e1e7b0d0418c36d7d",
"b7c1ef1bc6ff5cc9a9cec29ef3587ac4263... | 1.054359 |
pubchem:977607 | COC(=O)c1ccc(OC)c(OC2CCCC2)c1 | fbe7fd64c11fe6e4d8c323f7f5dda2f7b5500a9f5b52f0918bf3e853d54497c8 | [
"COc1ccc2oc(C(=O)Nc3nnc(C)s3)c(C)c2c1",
"Cc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cccc1C(=O)O",
"O=C(O)c1ccc(-n2nnnc2SCc2cccc(Br)c2)cc1",
"O=C(c1ccccc1)N(C(=O)c1ccccc1)N1CCCC1",
"COC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1",
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C",
"COc1ccc(-c2ccc(=O)n(CC... | [
"75bbca9fb7515eea6f491a954f8304103b918e0a455f3666918a9c7a00896006",
"c2234a428619c81f1578be2ff0e1965b58039e9bb12b448086499e4e2e1628c1",
"a60decde3050622a7a5e8dd84a2d8d9cc7f3bc8313addf951b047bf61e2def14",
"3411dac1c5e109a5583eacc73a3c55cf093c30136e77fd4e1e7b0d0418c36d7d",
"b7c1ef1bc6ff5cc9a9cec29ef3587ac4263... | 1.053172 |
pubchem:977607 | COC(=O)c1ccc(OC)c(OC2CCCC2)c1 | fbe7fd64c11fe6e4d8c323f7f5dda2f7b5500a9f5b52f0918bf3e853d54497c8 | [
"CCOC(=O)Cn1c(=O)n(Cc2ccc(OC)cc2)c(=O)c2cccnc21",
"Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCC3)cc2)c1",
"COC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1",
"CC1=NS(=O)(=O)NC(C)(C)C1",
"CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1",
"CCOc1ncccc1C(=O)NC(C)CCc1ccccc1",
"CC1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=... | [
"a085189b922f3998fb4dd6040acd9760542bd7770080822e791f981adf09f9ab",
"fa914e6eae5174f647ce37d17a13425f358bd3a6078337cd0bfe20d7d1380eca",
"8010fc4e344608314b15922a60c808a67e49e1076ffc5804ef3c218eaeee6a83",
"fe3c4cb9e2077356e219451357b680f71b02ce580344ad4144a71f678801b5b4",
"66c35acff658a0ba881c3aa3b602234d41b... | 1.053172 |
pubchem:977607 | COc1ccc(CCNC(=O)CCc2nc3ccccc3[nH]2)cc1OC | a55dccbb9fd6a89595f3b34d4ddddac912385e688a7940da46c531902f0a938e | [
"CCOC(=O)Cn1c(=O)n(Cc2ccc(OC)cc2)c(=O)c2cccnc21",
"Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCC3)cc2)c1",
"COC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1",
"CC1=NS(=O)(=O)NC(C)(C)C1",
"CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1",
"CCOc1ncccc1C(=O)NC(C)CCc1ccccc1",
"CC1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=... | [
"a085189b922f3998fb4dd6040acd9760542bd7770080822e791f981adf09f9ab",
"fa914e6eae5174f647ce37d17a13425f358bd3a6078337cd0bfe20d7d1380eca",
"8010fc4e344608314b15922a60c808a67e49e1076ffc5804ef3c218eaeee6a83",
"fe3c4cb9e2077356e219451357b680f71b02ce580344ad4144a71f678801b5b4",
"66c35acff658a0ba881c3aa3b602234d41b... | 1.050241 |
pubchem:977607 | COc1ccc(CCNC(=O)CCc2nc3ccccc3[nH]2)cc1OC | a55dccbb9fd6a89595f3b34d4ddddac912385e688a7940da46c531902f0a938e | [
"CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1",
"CCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O",
"CC(C)CN(C(=O)C1CCCCC1)C1CCS(=O)(=O)C1",
"CC(=O)NCCc1nc2ccccc2n1CCOc1cccc(C)c1",
"COc1ccc(Cc2nnc(-c3ccccc3)o2)cc1",
"CCNc1nc(CC)nc2c1oc1ccccc12",
"O=C(COc1ccccc1)Nc1ccccc1C(=O)NC1CC1"
] | [
"36227699dc4cd9d07b39900c95329af64a782eae6eaacb2dae9f31e4cffed261",
"c95bfec3adb49e2e95923e3da041cde54a106428f6b7e6e896b2f183afc4f957",
"966fa2d22b780d8f1bc124242c9ba283c1ffb6026d05e3da13077d0f78f8076c",
"4a83ce8c613456294aad375639751ca66c07d7520f3ef7458aa85a896c5e51ea",
"cf5f325b8312a38faa029ce119a26ad9f95... | 1.050241 |
pubchem:977607 | COc1cc2c(cc1OC)-c1cc(Nc3ccccc3Br)nc(=O)n1CC2 | d997d216635b6174acf31703039649c39629616366aef7f0613b3d65ddd0e2ae | [
"CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1",
"CCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O",
"CC(C)CN(C(=O)C1CCCCC1)C1CCS(=O)(=O)C1",
"CC(=O)NCCc1nc2ccccc2n1CCOc1cccc(C)c1",
"COc1ccc(Cc2nnc(-c3ccccc3)o2)cc1",
"CCNc1nc(CC)nc2c1oc1ccccc12",
"O=C(COc1ccccc1)Nc1ccccc1C(=O)NC1CC1"
] | [
"36227699dc4cd9d07b39900c95329af64a782eae6eaacb2dae9f31e4cffed261",
"c95bfec3adb49e2e95923e3da041cde54a106428f6b7e6e896b2f183afc4f957",
"966fa2d22b780d8f1bc124242c9ba283c1ffb6026d05e3da13077d0f78f8076c",
"4a83ce8c613456294aad375639751ca66c07d7520f3ef7458aa85a896c5e51ea",
"cf5f325b8312a38faa029ce119a26ad9f95... | 1.047884 |
pubchem:977607 | COc1cc2c(cc1OC)-c1cc(Nc3ccccc3Br)nc(=O)n1CC2 | d997d216635b6174acf31703039649c39629616366aef7f0613b3d65ddd0e2ae | [
"CCN(CC)CCn1c(=N)n(CC(O)COc2ccccc2)c2ccccc21",
"COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccc(C(C)C)cc1",
"C/C=C/Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C",
"Cc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1",
"CCN1CCN(CC(=O)Nc2ccc(C(C)=O)cc2)CC1",
"CC(C)Cc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2",
"C/C(Cl)=C\\Cn1c(N2CCCC2)nc2c1c(=O)[n... | [
"e9c603609219fb4782ad556641642928db7a88e92e075bc9002b8e4f25befd38",
"14c0fb30031af74602c6ea044b9c3a0e43744f6593db2115dc8999b03e9a41c8",
"f797e95ae619d83ac722f36d2d649dff4688cd2d5b8006a3f8d733384ea244b6",
"1fc7ad6c7691735f6d36f7253b6dafea36b1d13cb13593f147e61582b9a618ec",
"19f6b9e64c0f2935112cab456308d21997f... | 1.047884 |
pubchem:977607 | COc1cc2c(cc1OC)-c1cc(Nc3ccccc3C)nc(=O)n1CC2 | 993045a046752ea81961c7be316149d598a0e432e1acb63f29c9c0bb2eabd795 | [
"CCN(CC)CCn1c(=N)n(CC(O)COc2ccccc2)c2ccccc21",
"COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccc(C(C)C)cc1",
"C/C=C/Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C",
"Cc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1",
"CCN1CCN(CC(=O)Nc2ccc(C(C)=O)cc2)CC1",
"CC(C)Cc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2",
"C/C(Cl)=C\\Cn1c(N2CCCC2)nc2c1c(=O)[n... | [
"e9c603609219fb4782ad556641642928db7a88e92e075bc9002b8e4f25befd38",
"14c0fb30031af74602c6ea044b9c3a0e43744f6593db2115dc8999b03e9a41c8",
"f797e95ae619d83ac722f36d2d649dff4688cd2d5b8006a3f8d733384ea244b6",
"1fc7ad6c7691735f6d36f7253b6dafea36b1d13cb13593f147e61582b9a618ec",
"19f6b9e64c0f2935112cab456308d21997f... | 1.046311 |
pubchem:977607 | COc1cc2c(cc1OC)-c1cc(Nc3ccccc3C)nc(=O)n1CC2 | 993045a046752ea81961c7be316149d598a0e432e1acb63f29c9c0bb2eabd795 | [
"COc1ccc(CON=Cc2c(C)[nH]c(=O)[nH]c2=O)cc1",
"COc1ccc(OCCCCN(C)Cc2ccccc2)cc1",
"CCNc1nc(NCC)nc(Nn2cnnc2)n1",
"COc1cc2c3nnc(-c4ccccc4)c-3cn(Cc3ccccc3F)c2cc1OC",
"Cc1cccn2cc(CCNS(=O)(=O)c3cccs3)nc12",
"CCOc1ccc2oc(=O)cc(CN3CCOCC3)c2c1",
"Nc1n[nH]c(SCc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)n1"
] | [
"7b63e0792c78bcebcad2736ef5f1b34ef08c2d3bec6b75a6d332409b34992af9",
"4333408be65cc06eeb8221b37cfe7caae246a7e2c2e3ee650bcc562d94caf14f",
"d4169de6204652a39d675ab22adbf060d80c43303aa6951e26c64fd85d08c985",
"9c90abe3dbb4dd2af53189e0fb6a8eb81589b6d6b00a554274e2f9bcdf8e1e4a",
"d984c36d480f9f593260a763180f5c761d1... | 1.046311 |
pubchem:977607 | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccncc2)cc1 | 7309ed024248f1a38beb792971f4f374ef1ab36c7bea13100bb1c296259acb8b | [
"COc1ccc(CON=Cc2c(C)[nH]c(=O)[nH]c2=O)cc1",
"COc1ccc(OCCCCN(C)Cc2ccccc2)cc1",
"CCNc1nc(NCC)nc(Nn2cnnc2)n1",
"COc1cc2c3nnc(-c4ccccc4)c-3cn(Cc3ccccc3F)c2cc1OC",
"Cc1cccn2cc(CCNS(=O)(=O)c3cccs3)nc12",
"CCOc1ccc2oc(=O)cc(CN3CCOCC3)c2c1",
"Nc1n[nH]c(SCc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)n1"
] | [
"7b63e0792c78bcebcad2736ef5f1b34ef08c2d3bec6b75a6d332409b34992af9",
"4333408be65cc06eeb8221b37cfe7caae246a7e2c2e3ee650bcc562d94caf14f",
"d4169de6204652a39d675ab22adbf060d80c43303aa6951e26c64fd85d08c985",
"9c90abe3dbb4dd2af53189e0fb6a8eb81589b6d6b00a554274e2f9bcdf8e1e4a",
"d984c36d480f9f593260a763180f5c761d1... | 1.046135 |
pubchem:977607 | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccncc2)cc1 | 7309ed024248f1a38beb792971f4f374ef1ab36c7bea13100bb1c296259acb8b | [
"Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)n1",
"COc1ccc2ccc(=O)oc2c1CC=C(C)C",
"C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1",
"N#CCc1nn2c(-c3ccccc3)ccnc2c1C#N",
"O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1cccs1",
"COc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2",
"COc1cc2c(cc1OC)CN(C(=O... | [
"6ccfe33ebe9bc2702140572fd94f34f3f7ffd240b6632c9ec6e5d57b133e440f",
"99031efba8a91ffcab751be8631b7193c9d9beb764e3a0d643bc5e6d80c06d48",
"0d3ebc964b1aaaec04141a0edf53094b6bbcee95c9701be37e04b78f007ecc07",
"7a1a7d8b2373b314ff9400dd8ed86f40bb49898f023ee3de8114fa7e2aa52925",
"badada45d3c805bcd6c6abf673e0bfa7c39... | 1.046135 |
pubchem:977607 | COc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1OC | b90b279bf0ea16da9ec4f5f2608424c4f00bafe7d109027b7fae169704981a56 | [
"Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)n1",
"COc1ccc2ccc(=O)oc2c1CC=C(C)C",
"C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1",
"N#CCc1nn2c(-c3ccccc3)ccnc2c1C#N",
"O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1cccs1",
"COc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2",
"COc1cc2c(cc1OC)CN(C(=O... | [
"6ccfe33ebe9bc2702140572fd94f34f3f7ffd240b6632c9ec6e5d57b133e440f",
"99031efba8a91ffcab751be8631b7193c9d9beb764e3a0d643bc5e6d80c06d48",
"0d3ebc964b1aaaec04141a0edf53094b6bbcee95c9701be37e04b78f007ecc07",
"7a1a7d8b2373b314ff9400dd8ed86f40bb49898f023ee3de8114fa7e2aa52925",
"badada45d3c805bcd6c6abf673e0bfa7c39... | 1.044861 |
pubchem:977607 | COc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1OC | b90b279bf0ea16da9ec4f5f2608424c4f00bafe7d109027b7fae169704981a56 | [
"Cc1ccc(-c2ccc(C3[C@@H]4CN(Cc5ccccc5F)C[C@H]3N4)cc2)cc1",
"N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCC2)[C@@H](CO)N3)cc1",
"COc1ccccc1Cn1c(=O)oc2ccccc21",
"COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1OC",
"COc1ccc2[nH]c(CCN(C)C(=O)C3CCC(=O)N(Cc4cccc(F)c4)C3)nc2c1",
"CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=... | [
"bd29b11433dc3d4b71a1dbb6fbe73de52d9b6976c03497df72b9575675f596fc",
"74b3a97f8dec077994920b8300e97f6b3944edeca002e6cba42bc624e80af446",
"e5b1e8acef285b1bac963d3ba8187dae595c316681daa1aef6475a19d629979f",
"b2084d800ca9ba315fa9ef351ab5aa6946bfd3ead6cc583244fe5647df92045e",
"ac3341de4039e59036d00d14fef82fb9b8f... | 1.044861 |
pubchem:977607 | N#Cc1nccnc1S(=O)(=O)c1cccs1 | 57f583a541ee5dafa60e824f01b943ac98e6b554075e05cce8b593194cbf8c86 | [
"Cc1ccc(-c2ccc(C3[C@@H]4CN(Cc5ccccc5F)C[C@H]3N4)cc2)cc1",
"N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCC2)[C@@H](CO)N3)cc1",
"COc1ccccc1Cn1c(=O)oc2ccccc21",
"COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1OC",
"COc1ccc2[nH]c(CCN(C)C(=O)C3CCC(=O)N(Cc4cccc(F)c4)C3)nc2c1",
"CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=... | [
"bd29b11433dc3d4b71a1dbb6fbe73de52d9b6976c03497df72b9575675f596fc",
"74b3a97f8dec077994920b8300e97f6b3944edeca002e6cba42bc624e80af446",
"e5b1e8acef285b1bac963d3ba8187dae595c316681daa1aef6475a19d629979f",
"b2084d800ca9ba315fa9ef351ab5aa6946bfd3ead6cc583244fe5647df92045e",
"ac3341de4039e59036d00d14fef82fb9b8f... | 1.044356 |
pubchem:977607 | N#Cc1nccnc1S(=O)(=O)c1cccs1 | 57f583a541ee5dafa60e824f01b943ac98e6b554075e05cce8b593194cbf8c86 | [
"Cc1cc(-c2ccc(Br)cc2)n2nc(C)cc2n1",
"COc1ccc(CCNC(=O)C(=O)NN=C2CCCCCCC2)cc1OC",
"C/C(Cl)=C\\Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C",
"Cc1cc(C)n2ncc(-c3cccc(Br)c3)c2n1",
"CNC(=O)c1cc(C(=O)c2ccccc2Br)c[nH]1",
"CC(=O)NCCNC(=O)CNC(=O)c1ccc(Cl)cc1",
"COc1ccc(/C=C/c2noc(-c3ccccc3OC(C)=O)n2)cc1"
] | [
"dd2b9bc1af1eff99d8cf6fac516e8c05af73835c2837458df452a5e93fa08f03",
"bafd15236b60227c77456480daf95f6923520ba3d865eb888b5b3cf5cd02549e",
"155bca7b4e84b85ae494637987a64ed4b88e491a19a7ec0032379b7bc0e8745e",
"20874caaffd74974998d1e0f43892e5bc2698e6b856d81d7dc4f68af6d7e03b1",
"ef2dab380c8e5b290eb0097558af4602e61... | 1.044356 |
pubchem:977607 | COc1ccc(C(=O)N=C2CCC(C#N)=C3c4cc(OC)c(OC)cc4CCN23)cc1 | 04651f953793b840cc1ce3628267636984cdeb274aa57e77dcd8562265069798 | [
"Cc1cc(-c2ccc(Br)cc2)n2nc(C)cc2n1",
"COc1ccc(CCNC(=O)C(=O)NN=C2CCCCCCC2)cc1OC",
"C/C(Cl)=C\\Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C",
"Cc1cc(C)n2ncc(-c3cccc(Br)c3)c2n1",
"CNC(=O)c1cc(C(=O)c2ccccc2Br)c[nH]1",
"CC(=O)NCCNC(=O)CNC(=O)c1ccc(Cl)cc1",
"COc1ccc(/C=C/c2noc(-c3ccccc3OC(C)=O)n2)cc1"
] | [
"dd2b9bc1af1eff99d8cf6fac516e8c05af73835c2837458df452a5e93fa08f03",
"bafd15236b60227c77456480daf95f6923520ba3d865eb888b5b3cf5cd02549e",
"155bca7b4e84b85ae494637987a64ed4b88e491a19a7ec0032379b7bc0e8745e",
"20874caaffd74974998d1e0f43892e5bc2698e6b856d81d7dc4f68af6d7e03b1",
"ef2dab380c8e5b290eb0097558af4602e61... | 1.043868 |
pubchem:977607 | COc1ccc(C(=O)N=C2CCC(C#N)=C3c4cc(OC)c(OC)cc4CCN23)cc1 | 04651f953793b840cc1ce3628267636984cdeb274aa57e77dcd8562265069798 | [
"Cc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1C",
"CNc1nc(OCC#N)nc(N2CCCCC2)n1",
"CC(C)NC(=O)OC[C@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@H]1O",
"COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)c1",
"O=c1[nH]nc(-c2cccs2)c2ccccc12",
"CCc1cc2c(COC(=O)c3cccc... | [
"c7c9404c5139de406cdd422e8bdcd5599e50f1205beb2dd64641bbaf6050f9d1",
"53649de1ce56ab7047af87a747f0cec53b54b900f46319511212c81090e6c7d6",
"97dfabaca3179595aa5986204099cb348bd5a58340a459652b9e67962b8a5492",
"0e1de6eeca08c49684df93fa4783601bc7d8404980e0e02e1b73fc28fcac6e99",
"68038e029d0e7682a515a9586a6d4e53c39... | 1.043868 |
pubchem:977607 | CN(C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(c1ccccc1)c1ccccc1 | dfc4b8d7153ec9c8b2a23d5290059558bad60017ea6a142e602515424a625d3d | [
"Cc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1C",
"CNc1nc(OCC#N)nc(N2CCCCC2)n1",
"CC(C)NC(=O)OC[C@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@H]1O",
"COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)c1",
"O=c1[nH]nc(-c2cccs2)c2ccccc12",
"CCc1cc2c(COC(=O)c3cccc... | [
"c7c9404c5139de406cdd422e8bdcd5599e50f1205beb2dd64641bbaf6050f9d1",
"53649de1ce56ab7047af87a747f0cec53b54b900f46319511212c81090e6c7d6",
"97dfabaca3179595aa5986204099cb348bd5a58340a459652b9e67962b8a5492",
"0e1de6eeca08c49684df93fa4783601bc7d8404980e0e02e1b73fc28fcac6e99",
"68038e029d0e7682a515a9586a6d4e53c39... | 1.042856 |
pubchem:977607 | CN(C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(c1ccccc1)c1ccccc1 | dfc4b8d7153ec9c8b2a23d5290059558bad60017ea6a142e602515424a625d3d | [
"Cc1ccc(C(=O)c2sc(Nc3ccccc3)c(C#N)c2N)cc1",
"O=C(NCc1ccccc1)C(c1ccncc1)n1c(=O)c(-c2ccccc2)nc2ccccc21",
"CCN(CC)C(=O)Cn1c(=O)oc2ccccc21",
"COCCNC(=O)c1cc2c(c(-c3cccc(C#Cc4ccc(OC)c(OC)c4)c3)n1)[C@H](CCO)N([S+]([O-])C(C)(C)C)C2",
"CCc1cc2c(COC(=O)c3cccc(NS(C)(=O)=O)c3)cc(=O)oc2cc1O",
"O=c1[nH]c(CN2CCN(c3ccc(... | [
"d7698ac45286ec8d4c41e943e976b29f203b1d00051d68ba053afcb9c57d9e7d",
"f77efc56ae02a60808438c2ae6dcefeb978013f9a779e283aef55d230a9ded5f",
"aaab11e24614c4c0c5cb56a5de411d0d2aa77a2393d63a0a102b6abe27d7a1aa",
"6fddd40cc17f15a2484774a647d69a7fdd10759cc03d5182c70eea5db37769cf",
"2df5d4751fee7a5a7d1237f14f3b46bbffd... | 1.042856 |
pubchem:977607 | Fc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1 | 8688cb7044a152a4662ddf7a6a34dddfe3e50f710f2f4ac2a52160610cf37459 | [
"Cc1ccc(C(=O)c2sc(Nc3ccccc3)c(C#N)c2N)cc1",
"O=C(NCc1ccccc1)C(c1ccncc1)n1c(=O)c(-c2ccccc2)nc2ccccc21",
"CCN(CC)C(=O)Cn1c(=O)oc2ccccc21",
"COCCNC(=O)c1cc2c(c(-c3cccc(C#Cc4ccc(OC)c(OC)c4)c3)n1)[C@H](CCO)N([S+]([O-])C(C)(C)C)C2",
"CCc1cc2c(COC(=O)c3cccc(NS(C)(=O)=O)c3)cc(=O)oc2cc1O",
"O=c1[nH]c(CN2CCN(c3ccc(... | [
"d7698ac45286ec8d4c41e943e976b29f203b1d00051d68ba053afcb9c57d9e7d",
"f77efc56ae02a60808438c2ae6dcefeb978013f9a779e283aef55d230a9ded5f",
"aaab11e24614c4c0c5cb56a5de411d0d2aa77a2393d63a0a102b6abe27d7a1aa",
"6fddd40cc17f15a2484774a647d69a7fdd10759cc03d5182c70eea5db37769cf",
"2df5d4751fee7a5a7d1237f14f3b46bbffd... | 1.0428 |
pubchem:977607 | Fc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1 | 8688cb7044a152a4662ddf7a6a34dddfe3e50f710f2f4ac2a52160610cf37459 | [
"Cc1cc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)s2)on1",
"Cc1cc(C)n(-c2nc(NCCN(C)C)c3c4c(sc3n2)CCCC4)n1",
"C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(F)cc1",
"N#CN=CN1CC=C(c2ccc(Cl)cc2)CC1",
"O=C(OC1CCOC1=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12",
"CC(=O)Oc1ccccc1C(=O)OCCN=C1NS(=O)(=O)c2ccccc21",
"O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCCC1"
] | [
"0b10f3029312b2329632aa9debe93ecb9f18e02d10bdfdaa489d7fc6e194ab1d",
"3627f33bf5f572297466ddc3c805c38ca9d8f71f0f83f2caa58bee8fefbce8a5",
"895d4f06f6fcf01b9b28314cc8436bf991b3b691a5856eec0be674818333911d",
"2acc73e042e98ee9590efff59c5d889853125259a56a1864c6534dea98a2bd2c",
"17f8e6c1a7e77eff9848d66e09ed18ad8fe... | 1.0428 |
pubchem:977607 | COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1 | bfb1f75c36507e2deac65b3fa98425847bb29e73ba234e84ac96b8e199c80d0d | [
"Cc1cc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)s2)on1",
"Cc1cc(C)n(-c2nc(NCCN(C)C)c3c4c(sc3n2)CCCC4)n1",
"C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(F)cc1",
"N#CN=CN1CC=C(c2ccc(Cl)cc2)CC1",
"O=C(OC1CCOC1=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12",
"CC(=O)Oc1ccccc1C(=O)OCCN=C1NS(=O)(=O)c2ccccc21",
"O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCCC1"
] | [
"0b10f3029312b2329632aa9debe93ecb9f18e02d10bdfdaa489d7fc6e194ab1d",
"3627f33bf5f572297466ddc3c805c38ca9d8f71f0f83f2caa58bee8fefbce8a5",
"895d4f06f6fcf01b9b28314cc8436bf991b3b691a5856eec0be674818333911d",
"2acc73e042e98ee9590efff59c5d889853125259a56a1864c6534dea98a2bd2c",
"17f8e6c1a7e77eff9848d66e09ed18ad8fe... | 1.041624 |
pubchem:977607 | COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1 | bfb1f75c36507e2deac65b3fa98425847bb29e73ba234e84ac96b8e199c80d0d | [
"O=C(COc1cccc2c1CCNC2=O)NC1CCCCC1",
"CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1",
"COc1cc2ccc(C(C)=O)cc2cc1OC",
"CCc1cc(=O)oc2c(CNCc3ccc(OC)cc3OC)c(O)c(Cl)cc12",
"COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C",
"COc1ccc(CCn2nnc(-c3ccc(NC(C)=O)c(Cl)c3)n2)cc1",
"CN(C)C=NC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)... | [
"7a8b2c2a670f993db11c350fc0fa1c48bf4960f5673101e2075378d3015f8e88",
"4144b654c2a3f37bccc6163fc7a4d377be1caedd0d955b781a48f9506b32adfe",
"4823beb09305dbb3fa405333e2ab8e415670af78f7a9814a2ffe4c718cdf54a0",
"b4cd057a285c8a4f9bba160ef9fbeb2fca290de2c219241c2766311f5dab431b",
"29e2db14847b5b99f1a42d8f55f3f647e1d... | 1.041624 |
pubchem:977607 | CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccccc2)C1 | 4b83188bd1329f8e883b373fc4e6f1b275924cbd0734b10335057e7ff899e403 | [
"O=C(COc1cccc2c1CCNC2=O)NC1CCCCC1",
"CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1",
"COc1cc2ccc(C(C)=O)cc2cc1OC",
"CCc1cc(=O)oc2c(CNCc3ccc(OC)cc3OC)c(O)c(Cl)cc12",
"COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C",
"COc1ccc(CCn2nnc(-c3ccc(NC(C)=O)c(Cl)c3)n2)cc1",
"CN(C)C=NC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)... | [
"7a8b2c2a670f993db11c350fc0fa1c48bf4960f5673101e2075378d3015f8e88",
"4144b654c2a3f37bccc6163fc7a4d377be1caedd0d955b781a48f9506b32adfe",
"4823beb09305dbb3fa405333e2ab8e415670af78f7a9814a2ffe4c718cdf54a0",
"b4cd057a285c8a4f9bba160ef9fbeb2fca290de2c219241c2766311f5dab431b",
"29e2db14847b5b99f1a42d8f55f3f647e1d... | 1.041269 |
pubchem:977607 | CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccccc2)C1 | 4b83188bd1329f8e883b373fc4e6f1b275924cbd0734b10335057e7ff899e403 | [
"C=CCSc1nc2c(c(-c3ccsc3)c1C#N)CN(C)CC2",
"Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccco3)cnn2c1C",
"CCOc1ccc(Nc2oc(-c3cccc(Cl)c3)nc2C#N)cc1",
"COc1ccnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C#N",
"COc1ccc(NC(=O)Cc2c(SC)c3ccccc3n2Cc2ccccc2)cc1",
"O=C(NN(Cc1ccccc1)Cc1ccccc1)c1ccccc1",
"COc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)... | [
"3db91841f4bb7e5386fbc76cd5e865352b31f72da340712fb220f07211d141c1",
"ef76b194fbafb6849489e3b80c1b44a05386096067495a886ddb36fdf50d52d3",
"c0be42a4b49ede3e42528b4879cda14fb4ddbcc1bf0e9fa12c44f33ccb2156b0",
"4a66287fdb6ac39bc364cd3c611d1293f632c673fdcefcd040ab3122dd7ea4b0",
"d600f3da66d8eaa36a89057ed427abddfda... | 1.041269 |
pubchem:977607 | CNc1nc(Nc2ccccc2)nc(OCC(F)(F)F)n1 | 67e64cc6dd8887f0ddf7b0e09c8130e4c92703e7669d25142a73879f2126c8f4 | [
"C=CCSc1nc2c(c(-c3ccsc3)c1C#N)CN(C)CC2",
"Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccco3)cnn2c1C",
"CCOc1ccc(Nc2oc(-c3cccc(Cl)c3)nc2C#N)cc1",
"COc1ccnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C#N",
"COc1ccc(NC(=O)Cc2c(SC)c3ccccc3n2Cc2ccccc2)cc1",
"O=C(NN(Cc1ccccc1)Cc1ccccc1)c1ccccc1",
"COc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)... | [
"3db91841f4bb7e5386fbc76cd5e865352b31f72da340712fb220f07211d141c1",
"ef76b194fbafb6849489e3b80c1b44a05386096067495a886ddb36fdf50d52d3",
"c0be42a4b49ede3e42528b4879cda14fb4ddbcc1bf0e9fa12c44f33ccb2156b0",
"4a66287fdb6ac39bc364cd3c611d1293f632c673fdcefcd040ab3122dd7ea4b0",
"d600f3da66d8eaa36a89057ed427abddfda... | 1.040584 |
pubchem:977607 | CNc1nc(Nc2ccccc2)nc(OCC(F)(F)F)n1 | 67e64cc6dd8887f0ddf7b0e09c8130e4c92703e7669d25142a73879f2126c8f4 | [
"O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)c(Cl)c1)C1CC1",
"CCCCCCC1CCC(C(=O)Nn2c(C)nc3ccccc3c2=O)CC1",
"CCOc1ccc(C(=O)NCC(=O)Nc2cc(C)ccn2)cc1OCC",
"Cc1cccc(CN2C(=O)CSc3ccc(C(=O)NC4CC4)cc32)c1",
"c1ccc(Oc2ccccc2-c2cc(NCCc3cccnc3)n3nccc3n2)cc1",
"COc1ccc(C(O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"COC(=O)Cn1cc(C#N)c2ccc... | [
"c95dd990bd65d0e3d9a6b12658b82beff5fc80229a8c2e2effa6b6ce65ddd68b",
"5b29c2287b1382c5c21790209528dd59585532ebfb9fc88c0136293a1eaa7bc9",
"cb17f619b746a1583cc709a4f68f3679ae9d740f799a26303052a1d1b9b128c6",
"b30097ba74e77bc2d3922c27a8ff65c890606a1417fb441309a6c82f7c289dc5",
"a818e5e735bf294eefe71723ca06cfd755c... | 1.040584 |
pubchem:977607 | COc1cc2cnc(-c3ccsc3)cc2cc1OC | 2f31daccdab4e67fb8420dfd73bbc5a98e3155bcf81c5f14dc9a0c4433641f95 | [
"O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)c(Cl)c1)C1CC1",
"CCCCCCC1CCC(C(=O)Nn2c(C)nc3ccccc3c2=O)CC1",
"CCOc1ccc(C(=O)NCC(=O)Nc2cc(C)ccn2)cc1OCC",
"Cc1cccc(CN2C(=O)CSc3ccc(C(=O)NC4CC4)cc32)c1",
"c1ccc(Oc2ccccc2-c2cc(NCCc3cccnc3)n3nccc3n2)cc1",
"COc1ccc(C(O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"COC(=O)Cn1cc(C#N)c2ccc... | [
"c95dd990bd65d0e3d9a6b12658b82beff5fc80229a8c2e2effa6b6ce65ddd68b",
"5b29c2287b1382c5c21790209528dd59585532ebfb9fc88c0136293a1eaa7bc9",
"cb17f619b746a1583cc709a4f68f3679ae9d740f799a26303052a1d1b9b128c6",
"b30097ba74e77bc2d3922c27a8ff65c890606a1417fb441309a6c82f7c289dc5",
"a818e5e735bf294eefe71723ca06cfd755c... | 1.036101 |
pubchem:977607 | COc1cc2cnc(-c3ccsc3)cc2cc1OC | 2f31daccdab4e67fb8420dfd73bbc5a98e3155bcf81c5f14dc9a0c4433641f95 | [
"CC(C)CC(=O)Nc1cccc(-c2nc3ncccc3o2)c1",
"CN1CCCC1CCNC1C2CC3CC(C2)CC1C3",
"C=C(C)Cn1c(=O)n(CC2CS2)c2ccccc21",
"Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NN)n2)cc1",
"O=C(CC1SC2=NCCN2C1=O)Nc1ccc(Br)cc1",
"CCOC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O",
"CCOc1ccc(NC(=O)C(NC(=O)OCc2ccccc2)[C@@H](C)CC)cc1"
] | [
"8a3463e546cb7287f9bc09615d8dff5a80223515164419bfb599f68ddd85df6b",
"ea1d46f3a54899e7a62587dfe5306cd6268d376db0aeeffd15cd0f0597e41bba",
"43a544e603944f8a2dc7b6c9c11a1425de494684a5462b6064d15b004dbad19d",
"0a8be1c60d3909bdf55960d4ab1dbb933b6286b71541457dba36be9adad980af",
"be7468013d977fcfae419bf386043161080... | 1.036101 |
pubchem:977607 | COc1ccc(/C=N/N(C(C)=O)c2nc(-c3ccc(C)cc3)cs2)cc1 | 54da706e29cdbf26747f8e12a130c3279bd9a1862b2b5031217a7520ee2579aa | [
"CC(C)CC(=O)Nc1cccc(-c2nc3ncccc3o2)c1",
"CN1CCCC1CCNC1C2CC3CC(C2)CC1C3",
"C=C(C)Cn1c(=O)n(CC2CS2)c2ccccc21",
"Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NN)n2)cc1",
"O=C(CC1SC2=NCCN2C1=O)Nc1ccc(Br)cc1",
"CCOC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O",
"CCOc1ccc(NC(=O)C(NC(=O)OCc2ccccc2)[C@@H](C)CC)cc1"
] | [
"8a3463e546cb7287f9bc09615d8dff5a80223515164419bfb599f68ddd85df6b",
"ea1d46f3a54899e7a62587dfe5306cd6268d376db0aeeffd15cd0f0597e41bba",
"43a544e603944f8a2dc7b6c9c11a1425de494684a5462b6064d15b004dbad19d",
"0a8be1c60d3909bdf55960d4ab1dbb933b6286b71541457dba36be9adad980af",
"be7468013d977fcfae419bf386043161080... | 1.034939 |
pubchem:977607 | COc1ccc(/C=N/N(C(C)=O)c2nc(-c3ccc(C)cc3)cs2)cc1 | 54da706e29cdbf26747f8e12a130c3279bd9a1862b2b5031217a7520ee2579aa | [
"O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1cccc(C(F)(F)F)c1",
"O=C(NNC1CCN(Cc2ccccc2)CC1)c1ccccc1",
"O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl",
"NC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1",
"CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1",
"CCCCc1c(-c2ccccc2OC)ncn1C(C)c1ccccc1",
"CCOc1ccc(-c2noc(CCC(=O)NC)n2)cc1OC... | [
"0a2c5a797f690856ac85deb4cd4a38c5f86dd8c71c0abee29a86509a199e4a50",
"22f6f7b972b9e4a65247aaa3ac18ca915cab706e5adc52d0a9d8cc5168d5c501",
"86b7adcebf8bbf53a4c19d6657683e282bd3d5263179794b5bf7ee26ff00186b",
"4d32368ddbc2a1c222eeec3bd2c08b04eb7879e2a515efe4b4f762e446a0bbcd",
"bfb64f1e9c09f7446ee96f074813c356014... | 1.034939 |
pubchem:977607 | COc1nc(N2CCOCC2)nc(-n2cccc2)n1 | 60b6ed87fd135b2f953405c38d5fdf0f067176db986153a98c70db18a57f8aa5 | [
"O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1cccc(C(F)(F)F)c1",
"O=C(NNC1CCN(Cc2ccccc2)CC1)c1ccccc1",
"O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl",
"NC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1",
"CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1",
"CCCCc1c(-c2ccccc2OC)ncn1C(C)c1ccccc1",
"CCOc1ccc(-c2noc(CCC(=O)NC)n2)cc1OC... | [
"0a2c5a797f690856ac85deb4cd4a38c5f86dd8c71c0abee29a86509a199e4a50",
"22f6f7b972b9e4a65247aaa3ac18ca915cab706e5adc52d0a9d8cc5168d5c501",
"86b7adcebf8bbf53a4c19d6657683e282bd3d5263179794b5bf7ee26ff00186b",
"4d32368ddbc2a1c222eeec3bd2c08b04eb7879e2a515efe4b4f762e446a0bbcd",
"bfb64f1e9c09f7446ee96f074813c356014... | 1.034275 |
pubchem:977607 | COc1nc(N2CCOCC2)nc(-n2cccc2)n1 | 60b6ed87fd135b2f953405c38d5fdf0f067176db986153a98c70db18a57f8aa5 | [
"CS(=O)(=O)N1CCCCC1c1cc(C(=O)Nc2cccc(C#N)c2)no1",
"CCC(=O)Nc1sc(Cc2ccc3c(c2)OCO3)c(C)c1C(N)=O",
"COCCN1Cc2cccc(C(=O)NCc3ccccc3OC)c2C1=O",
"Fc1cccc(-c2nnn3c2nc(Cl)c2ccccc23)c1",
"COc1cc2c(cc1OC)C(CSc1ccccc1C(=O)O)=NC(C)(C)C2",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1cccc(C(F)(F)F)c1",... | [
"2f476151e05e33963852d6e82c8ba0dc07523ae508e5122d94fc35835dec424d",
"b71704bf8ad8b1f7944d31b5314e7f7f4e4541c445f4b8a20c5decbf0ad42674",
"41ab3acd3dc058e01943913f583a5542610908d8ec9cb578e15a89771f34784c",
"2ff709a24572efe2ee9988bd449a2be751bbaeafa7d3c8bf8bebdc89c98aa395",
"ec6ca2dced7dcf4e14eae80bee43c3d1855... | 1.034275 |
pubchem:977607 | C=CCn1c(-c2csc(-c3ccc(OC)c(OC)c3)n2)n[nH]c1=S | 377dc8862eef74f127c2b40014cbc57a6ff4f815355f1ddacedb10971ede3636 | [
"CS(=O)(=O)N1CCCCC1c1cc(C(=O)Nc2cccc(C#N)c2)no1",
"CCC(=O)Nc1sc(Cc2ccc3c(c2)OCO3)c(C)c1C(N)=O",
"COCCN1Cc2cccc(C(=O)NCc3ccccc3OC)c2C1=O",
"Fc1cccc(-c2nnn3c2nc(Cl)c2ccccc23)c1",
"COc1cc2c(cc1OC)C(CSc1ccccc1C(=O)O)=NC(C)(C)C2",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1cccc(C(F)(F)F)c1",... | [
"2f476151e05e33963852d6e82c8ba0dc07523ae508e5122d94fc35835dec424d",
"b71704bf8ad8b1f7944d31b5314e7f7f4e4541c445f4b8a20c5decbf0ad42674",
"41ab3acd3dc058e01943913f583a5542610908d8ec9cb578e15a89771f34784c",
"2ff709a24572efe2ee9988bd449a2be751bbaeafa7d3c8bf8bebdc89c98aa395",
"ec6ca2dced7dcf4e14eae80bee43c3d1855... | 1.033189 |
pubchem:977607 | C=CCn1c(-c2csc(-c3ccc(OC)c(OC)c3)n2)n[nH]c1=S | 377dc8862eef74f127c2b40014cbc57a6ff4f815355f1ddacedb10971ede3636 | [
"COc1ccc(-c2cc(C(=O)N(C)Cc3ccc(OC)c(OC)c3OC)c3ccccc3n2)cc1OC",
"O=c1c2[nH]cnc2n(-c2ccc(F)cc2)c(=O)n1Cc1ccccc1",
"CC1CN(S(=O)(=O)c2cc(C(=O)NC(C)c3cccnc3)ccc2Cl)CC(C)O1",
"CC(C)CCn1cc(O)c(-c2nc(-c3ccc(Cl)cc3)cs2)c1N",
"N#CC1C(=N)Oc2[nH]c(-c3ccccc3)nc2C1c1cccnc1",
"CC(C)Oc1ccc(C(=O)CCN2CCOCC2)cc1",
"COc1cc... | [
"adecfa1abbdb67deec10a8eea2d07b837456c3c861adc57b478b5029e8c58e31",
"cb64fa2d5747e9e7ae63866272069bf8e2d70b951b59c431e00c17caf7ce9939",
"6841bd164c6aff8965e40cc886868b2e20e599e4074801140fa6c2766c14e36c",
"faeb51d56874173f66547dfcf31fdd7f2d762ab71c917c36bb1a00b8c4fdd443",
"ccbf6409c764724397e182320100fc5762b... | 1.033189 |
pubchem:977607 | CCCNC(=O)c1nnsc1[S+]([O-])c1ccc(Cl)cc1 | 561cf08fe9d56f00938fbb8ef11b3b3a04d7cd3a765f00b9f238010c100730d5 | [
"COc1ccc(-c2cc(C(=O)N(C)Cc3ccc(OC)c(OC)c3OC)c3ccccc3n2)cc1OC",
"O=c1c2[nH]cnc2n(-c2ccc(F)cc2)c(=O)n1Cc1ccccc1",
"CC1CN(S(=O)(=O)c2cc(C(=O)NC(C)c3cccnc3)ccc2Cl)CC(C)O1",
"CC(C)CCn1cc(O)c(-c2nc(-c3ccc(Cl)cc3)cs2)c1N",
"N#CC1C(=N)Oc2[nH]c(-c3ccccc3)nc2C1c1cccnc1",
"CC(C)Oc1ccc(C(=O)CCN2CCOCC2)cc1",
"COc1cc... | [
"adecfa1abbdb67deec10a8eea2d07b837456c3c861adc57b478b5029e8c58e31",
"cb64fa2d5747e9e7ae63866272069bf8e2d70b951b59c431e00c17caf7ce9939",
"6841bd164c6aff8965e40cc886868b2e20e599e4074801140fa6c2766c14e36c",
"faeb51d56874173f66547dfcf31fdd7f2d762ab71c917c36bb1a00b8c4fdd443",
"ccbf6409c764724397e182320100fc5762b... | 1.03249 |
pubchem:977607 | CCCNC(=O)c1nnsc1[S+]([O-])c1ccc(Cl)cc1 | 561cf08fe9d56f00938fbb8ef11b3b3a04d7cd3a765f00b9f238010c100730d5 | [
"Cc1ccsc1/C=N/n1c(-c2ccncc2)n[nH]c1=S",
"Cn1cc(Br)c(C(=O)NNC(=O)c2ccccc2)n1",
"COc1ccc(CNC(=O)C2Cc3c(-c4ccccc4)ccnc3O2)cc1OC",
"c1ccc(CNc2nc(Oc3ccncc3)c3sccc3n2)cc1",
"COc1ccc(CCN(C)C(=O)C(CCSC)NC(=O)c2ccco2)cc1OC",
"O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1cccc2ccccc12",
"CCn1nnnc1NCc1ccc(OCc2c(F)cccc2Cl)c(OC... | [
"9ad27afd51813f80597324b45f9f9bb964d6765bef55fbc1dc6e8944066b3176",
"c61463749181c3a161eb4a392121890155e908f9b69d2ad30070a8ff5da119d2",
"11642664b2504d96d17a2124136a89777009e1ab3c09eb11c519a363e25f6999",
"4a3e99028a83065c8539af2155e793c8845e77dbcc84d3481af7d7e2ffa8499b",
"07315770c3588e5f1206df55a6f8e9cb432... | 1.03249 |
pubchem:977607 | CCOc1ccccc1Nc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 | 72c3868ff64af44b35666fe9738357b0f0894332e59be76c888fb9457750e17f | [
"Cc1ccsc1/C=N/n1c(-c2ccncc2)n[nH]c1=S",
"Cn1cc(Br)c(C(=O)NNC(=O)c2ccccc2)n1",
"COc1ccc(CNC(=O)C2Cc3c(-c4ccccc4)ccnc3O2)cc1OC",
"c1ccc(CNc2nc(Oc3ccncc3)c3sccc3n2)cc1",
"COc1ccc(CCN(C)C(=O)C(CCSC)NC(=O)c2ccco2)cc1OC",
"O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1cccc2ccccc12",
"CCn1nnnc1NCc1ccc(OCc2c(F)cccc2Cl)c(OC... | [
"9ad27afd51813f80597324b45f9f9bb964d6765bef55fbc1dc6e8944066b3176",
"c61463749181c3a161eb4a392121890155e908f9b69d2ad30070a8ff5da119d2",
"11642664b2504d96d17a2124136a89777009e1ab3c09eb11c519a363e25f6999",
"4a3e99028a83065c8539af2155e793c8845e77dbcc84d3481af7d7e2ffa8499b",
"07315770c3588e5f1206df55a6f8e9cb432... | 1.032354 |
pubchem:977607 | CCOc1ccccc1Nc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 | 72c3868ff64af44b35666fe9738357b0f0894332e59be76c888fb9457750e17f | [
"CN(C)c1nc(=NCc2cccs2)ss1",
"O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCN(C2CCS(=O)(=O)C2)CC1",
"O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1cc(F)ccc1F",
"C=CCc1ccccc1Oc1cc(OC)nc(N)n1",
"NCCCNC(=S)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1",
"COc1nc(-c2ccccc2)c2cc(C)ccc2n1",
"COc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1OC"
] | [
"59cb60c906d51ac6eeb29b65be77813c047bf18b1485d5d8c61d84a92dd332ea",
"29a0f1d08447f7e76a474e0e9d04694f2c40bde2bbc9551f361caa91836bc0d3",
"5a26ec0080c915f3d1f8497973ffd36d2cf00baa242bf2d6929fb557a97fba21",
"058a48bc2984d1512acf53efabc4cf93b59af0fbbeee11097d0e0b518aa41ed6",
"abb0f58f1082c3a76006e5116833001a947... | 1.032354 |
pubchem:977607 | Cc1cccc(-c2ccc(C3[C@@H]4CN(C(=O)Nc5ccc(C(F)(F)F)cc5)C[C@H]3N4)cc2)c1 | 2a06692c1a4d43f3adc42d100983e0950ee52931fa82da7cd2e1ecc2a12f9541 | [
"CN(C)c1nc(=NCc2cccs2)ss1",
"O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCN(C2CCS(=O)(=O)C2)CC1",
"O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1cc(F)ccc1F",
"C=CCc1ccccc1Oc1cc(OC)nc(N)n1",
"NCCCNC(=S)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1",
"COc1nc(-c2ccccc2)c2cc(C)ccc2n1",
"COc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1OC"
] | [
"59cb60c906d51ac6eeb29b65be77813c047bf18b1485d5d8c61d84a92dd332ea",
"29a0f1d08447f7e76a474e0e9d04694f2c40bde2bbc9551f361caa91836bc0d3",
"5a26ec0080c915f3d1f8497973ffd36d2cf00baa242bf2d6929fb557a97fba21",
"058a48bc2984d1512acf53efabc4cf93b59af0fbbeee11097d0e0b518aa41ed6",
"abb0f58f1082c3a76006e5116833001a947... | 1.032086 |
pubchem:977607 | Cc1cccc(-c2ccc(C3[C@@H]4CN(C(=O)Nc5ccc(C(F)(F)F)cc5)C[C@H]3N4)cc2)c1 | 2a06692c1a4d43f3adc42d100983e0950ee52931fa82da7cd2e1ecc2a12f9541 | [
"COc1cc2[nH]c3c(Cl)ncnc3c2cc1OC",
"O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(Br)o1",
"C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)C1CC1",
"N#Cc1cccnc1Nc1cccc(Cl)c1",
"COc1ccc(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1OC",
"CNc1cc(-c2ccc(OC)c(OC)c2)ncn1",
"CCOC(=O)c1nn(C(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)... | [
"501b4c778291eee8e79c6cf1c8ced3c507163ed5af68e6e4880ca4e57696e217",
"5f9286f90efaa5d66b8f974b799fbf5f1908f8bad9763e3c13fbc575afd256d2",
"07f44444ffc4172f20f6b7b5e2b781872b63cc39e97d62f22f8174c2240575aa",
"ce0f4362ac9c5da97e078a73853cc07cdf72ad3c6537e31cbb33dde4fc226f64",
"beeeae1923eabf1c6b9cd415dae6896c4e3... | 1.032086 |
pubchem:977607 | COc1cc2c(cc1OC)C(CC(=O)c1cccc(S(=O)(=O)N(C)C)c1)=NCC2 | 7b0949c36df265560f61d645fe64b69c69dd374663dfe4706396e6c005edcb36 | [
"COc1cc2[nH]c3c(Cl)ncnc3c2cc1OC",
"O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(Br)o1",
"C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)C1CC1",
"N#Cc1cccnc1Nc1cccc(Cl)c1",
"COc1ccc(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1OC",
"CNc1cc(-c2ccc(OC)c(OC)c2)ncn1",
"CCOC(=O)c1nn(C(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)... | [
"501b4c778291eee8e79c6cf1c8ced3c507163ed5af68e6e4880ca4e57696e217",
"5f9286f90efaa5d66b8f974b799fbf5f1908f8bad9763e3c13fbc575afd256d2",
"07f44444ffc4172f20f6b7b5e2b781872b63cc39e97d62f22f8174c2240575aa",
"ce0f4362ac9c5da97e078a73853cc07cdf72ad3c6537e31cbb33dde4fc226f64",
"beeeae1923eabf1c6b9cd415dae6896c4e3... | 1.031564 |
pubchem:977607 | COc1cc2c(cc1OC)C(CC(=O)c1cccc(S(=O)(=O)N(C)C)c1)=NCC2 | 7b0949c36df265560f61d645fe64b69c69dd374663dfe4706396e6c005edcb36 | [
"COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CCCC2)cc1",
"N#Cc1ccccc1COc1nc2ccccc2nc1N1CCOCC1",
"CCC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1",
"c1ccc(-c2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1",
"Cc1ccccc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1",
"CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCN1CCOCC1",
"CCOc1ccc(CCNC(=O)Cn2ccc3ccccc3c... | [
"905f88be05f5407f66b2d7fda2297bc1885c7042d99469dc10960d65ff1e54db",
"5569964b6bfb1df54ec02cc1815c4cf8ae1ec4f370ef722e380d3408657f841c",
"1494620f06a6e15db3cf8b86023f5de8cd4cbf978baded9f753a24b1ce9c2677",
"3aaebe70a94d614365519fd13b5772bb4baeb00fd2716f57d5e0d147949c84a3",
"3c91ae05d113560dbbe50b7828ad923b097... | 1.031564 |
pubchem:977607 | O=C(Nc1ccccc1)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1 | ecedef3b78715d324c072da6aa52d2733e6e9d6f6b1fcfafca06cdb64725a5ac | [
"COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CCCC2)cc1",
"N#Cc1ccccc1COc1nc2ccccc2nc1N1CCOCC1",
"CCC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1",
"c1ccc(-c2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1",
"Cc1ccccc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1",
"CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCN1CCOCC1",
"CCOc1ccc(CCNC(=O)Cn2ccc3ccccc3c... | [
"905f88be05f5407f66b2d7fda2297bc1885c7042d99469dc10960d65ff1e54db",
"5569964b6bfb1df54ec02cc1815c4cf8ae1ec4f370ef722e380d3408657f841c",
"1494620f06a6e15db3cf8b86023f5de8cd4cbf978baded9f753a24b1ce9c2677",
"3aaebe70a94d614365519fd13b5772bb4baeb00fd2716f57d5e0d147949c84a3",
"3c91ae05d113560dbbe50b7828ad923b097... | 1.030574 |
pubchem:977607 | O=C(Nc1ccccc1)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1 | ecedef3b78715d324c072da6aa52d2733e6e9d6f6b1fcfafca06cdb64725a5ac | [
"CC1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)C1(c2ccccc2)CCCC1",
"CNC[C@@H](Cc1ccccc1)NC[C@@H](CC1CCCCC1)NCCCc1ccccc1",
"COc1ccc(-c2cnnn2-c2ccc(N)cc2)cc1OC",
"Cc1c(O)cnc2nn(-c3ccccc3)c(=N)n12",
"COC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1N",
"COc1ccc(NC(=O)c2csc(C)c2)cc1OC",
"CCc1nc(N)nc2c1C(=O)CC(C)(C)C2"
] | [
"32a479feef8cd7e27234fb6942728d14e14a2ae2e5e4e43cd5156073537eaa23",
"06ad7bb75fe1d107390beb7fa3316ffa3620d9922c451543fbcac5554c988aea",
"990bf44889ae14be5f3d23e4a7753e1a516e2e201d2a51b6381b8a3bd6b44d87",
"f16775139512c0da664a9d6e9dbcfae4f03302bf8282306e9f4c6266c1227a1e",
"f7015d7167c77fb0478aaf377f444447b40... | 1.030574 |
pubchem:977607 | COc1ccc(C2=Nn3c(nnc3-c3ccccc3F)SC2)cc1OCC1CC1 | 8f830a6e3239b18ec3e56ad3d6a81fc4205be50d2f2b118320ea5f28656f13cb | [
"CC1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)C1(c2ccccc2)CCCC1",
"CNC[C@@H](Cc1ccccc1)NC[C@@H](CC1CCCCC1)NCCCc1ccccc1",
"COc1ccc(-c2cnnn2-c2ccc(N)cc2)cc1OC",
"Cc1c(O)cnc2nn(-c3ccccc3)c(=N)n12",
"COC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1N",
"COc1ccc(NC(=O)c2csc(C)c2)cc1OC",
"CCc1nc(N)nc2c1C(=O)CC(C)(C)C2"
] | [
"32a479feef8cd7e27234fb6942728d14e14a2ae2e5e4e43cd5156073537eaa23",
"06ad7bb75fe1d107390beb7fa3316ffa3620d9922c451543fbcac5554c988aea",
"990bf44889ae14be5f3d23e4a7753e1a516e2e201d2a51b6381b8a3bd6b44d87",
"f16775139512c0da664a9d6e9dbcfae4f03302bf8282306e9f4c6266c1227a1e",
"f7015d7167c77fb0478aaf377f444447b40... | 1.030336 |
pubchem:977607 | COc1ccc(C2=Nn3c(nnc3-c3ccccc3F)SC2)cc1OCC1CC1 | 8f830a6e3239b18ec3e56ad3d6a81fc4205be50d2f2b118320ea5f28656f13cb | [
"COc1ccc(C(O)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1",
"O=C(c1cccs1)c1coc2ccc(O)c(CN3CCOCC3)c12",
"COc1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC",
"CCOC(=O)C1(C)CCCCN1C(=O)c1cccc(Cl)c1",
"CONc1nc(NC(C)(C)C)nc(OCC#N)n1",
"CC(=NNC(=O)c1ccc(Br)s1)c1ccncc1",
"O=C1Nc2cnc(Cl)nc2Nc2ccccc21"
] | [
"91336401cb89a13786465f25203cd941502d616dc4e79168ed8ad885c0cbd5ae",
"d7e4bfeee7e6c7a936b844b5a1a6c1c155600b04eb85b5c227d774726cee3406",
"dd508d2298c488a1d6ea1724d67e78e745317ab8ddb83e2cab83f94ccf91b17f",
"43ced061c56f4dbd7909af778f310da3577dc1c70e9156eb2d9d66d87d3854bc",
"4001cdac77b56be290be49ffe7aafec94c9... | 1.030336 |
pubchem:977607 | CC(=O)C1=C(S(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)C1 | ca8d663771e8d1bb56013520bc2c9301e753afe3f4dc3bf139cde8d3758ff252 | [
"COc1ccc(C(O)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1",
"O=C(c1cccs1)c1coc2ccc(O)c(CN3CCOCC3)c12",
"COc1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC",
"CCOC(=O)C1(C)CCCCN1C(=O)c1cccc(Cl)c1",
"CONc1nc(NC(C)(C)C)nc(OCC#N)n1",
"CC(=NNC(=O)c1ccc(Br)s1)c1ccncc1",
"O=C1Nc2cnc(Cl)nc2Nc2ccccc21"
] | [
"91336401cb89a13786465f25203cd941502d616dc4e79168ed8ad885c0cbd5ae",
"d7e4bfeee7e6c7a936b844b5a1a6c1c155600b04eb85b5c227d774726cee3406",
"dd508d2298c488a1d6ea1724d67e78e745317ab8ddb83e2cab83f94ccf91b17f",
"43ced061c56f4dbd7909af778f310da3577dc1c70e9156eb2d9d66d87d3854bc",
"4001cdac77b56be290be49ffe7aafec94c9... | 1.030336 |
pubchem:977607 | CC(=O)C1=C(S(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)C1 | ca8d663771e8d1bb56013520bc2c9301e753afe3f4dc3bf139cde8d3758ff252 | [
"CCCCCCn1c(-c2cccs2)n[nH]c1=S",
"COc1cc(C(=O)Nc2ccn(C)n2)ccc1OC(F)F",
"CCOc1nc(NC(=O)NS(=O)(=O)c2cccc(Cl)c2)nc(-c2ccccc2)n1",
"COc1ccc(CN2CCN(Cc3ccccc3F)CC2)cc1",
"Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O",
"COc1ccc(-c2nc(-c3cccnc3)no2)cc1OC",
"CC1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC... | [
"49f111e4dcffc7a4bb5e8aee0b81f32becdcfd730a68f4c483a679cdeb8c39e1",
"2d78ddf65b83a9062ef534ea26e8c7fc5fbd884202891d0a0c1c3a68c7f5ff53",
"0dac9c2057563b763ff31ef468d96b56e8b30724e8c2a383b08b5e5c16e2a132",
"aa912a0bb91b86810ae0cfaf10befea20d820200004978a45bdab9d79cef50cc",
"368e52d0a362eef8d425be3094db54f9856... | 1.030336 |
pubchem:977607 | Cc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)CCC4)cc2)c(C)c1 | 3459ff58ad53a89209781d57c5029d935698357a42e396a5f2f68d5d8127884e | [
"CCCCCCn1c(-c2cccs2)n[nH]c1=S",
"COc1cc(C(=O)Nc2ccn(C)n2)ccc1OC(F)F",
"CCOc1nc(NC(=O)NS(=O)(=O)c2cccc(Cl)c2)nc(-c2ccccc2)n1",
"COc1ccc(CN2CCN(Cc3ccccc3F)CC2)cc1",
"Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O",
"COc1ccc(-c2nc(-c3cccnc3)no2)cc1OC",
"CC1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC... | [
"49f111e4dcffc7a4bb5e8aee0b81f32becdcfd730a68f4c483a679cdeb8c39e1",
"2d78ddf65b83a9062ef534ea26e8c7fc5fbd884202891d0a0c1c3a68c7f5ff53",
"0dac9c2057563b763ff31ef468d96b56e8b30724e8c2a383b08b5e5c16e2a132",
"aa912a0bb91b86810ae0cfaf10befea20d820200004978a45bdab9d79cef50cc",
"368e52d0a362eef8d425be3094db54f9856... | 1.029873 |
pubchem:977607 | Cc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)CCC4)cc2)c(C)c1 | 3459ff58ad53a89209781d57c5029d935698357a42e396a5f2f68d5d8127884e | [
"C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)N1CCOCC1",
"CCOc1ncccc1C(=O)Nc1ncc(C)s1",
"COc1ccc(CN(C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1OC",
"COc1ccc(CCN(C)C(=O)COc2cccc(-n3cnnn3)c2)cc1OC",
"C=CCNc1nc(NCc2ccco2)nc(OCC)n1",
"CNc1nc(Sc2ccccc2)cc(C(F)(F)F)n1",
"c1ccc(-c2nnc3n2-c2ccccc2SC3)cc1"
] | [
"9cb15fbc6ac1e602ff37ecda693e8476a3d9a084db2ca4b5cd2cd766b3ae570f",
"c6e06139b989279b78edd49be235ca15921a779f0edaa97f5c5dc830992144e3",
"c78e2f95433c14c8d964b017f5257ac13048d0725a059aafd88f8744e9885c47",
"4ef86c6c5567b4dafe2fdf39295e978af7800dbe9b52cc0120fa6fbe4bef49a2",
"8ca36d42681f90374b7ec49009f204b830d... | 1.029873 |
pubchem:977607 | CCn1c(SCc2cc(=O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C | dff1c78019600055f3b9ff1c2bf6d9fc3a4984cce54129267a0112781f534a92 | [
"C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)N1CCOCC1",
"CCOc1ncccc1C(=O)Nc1ncc(C)s1",
"COc1ccc(CN(C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1OC",
"COc1ccc(CCN(C)C(=O)COc2cccc(-n3cnnn3)c2)cc1OC",
"C=CCNc1nc(NCc2ccco2)nc(OCC)n1",
"CNc1nc(Sc2ccccc2)cc(C(F)(F)F)n1",
"c1ccc(-c2nnc3n2-c2ccccc2SC3)cc1"
] | [
"9cb15fbc6ac1e602ff37ecda693e8476a3d9a084db2ca4b5cd2cd766b3ae570f",
"c6e06139b989279b78edd49be235ca15921a779f0edaa97f5c5dc830992144e3",
"c78e2f95433c14c8d964b017f5257ac13048d0725a059aafd88f8744e9885c47",
"4ef86c6c5567b4dafe2fdf39295e978af7800dbe9b52cc0120fa6fbe4bef49a2",
"8ca36d42681f90374b7ec49009f204b830d... | 1.028257 |
pubchem:977607 | CCn1c(SCc2cc(=O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C | dff1c78019600055f3b9ff1c2bf6d9fc3a4984cce54129267a0112781f534a92 | [
"COc1ccc(-c2nc(CCl)cs2)cc1OC",
"CCOc1ncccc1C(=O)Nc1ccccc1F",
"COc1ccc(C(=O)Cc2ccc3c(c2)OCO3)c(O)c1",
"O=C(O)c1ccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)cc1",
"Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12",
"COc1cc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC",
"NNc1nc(-c2ccccc2)c2ccccc2n1"
] | [
"eef081a0c6ed14fedb9c6575fdf9b1e1a5c68a8b0ac6ff4a328c5e49d1348b2b",
"144987590a6811e1fd9307daeb376d971e19270f2cec7860537d9a8c349bb223",
"320fc916a347f2c1702f519434efbd783729efada62cd7c8cfdccd1ff270eaa7",
"7c0bb723a266bbc03acfeab7f9a89f06ceb67fa911daa6568e447da5816aa981",
"06a36e7638d97957d001665d6bc89a875a2... | 1.028257 |
pubchem:977607 | CC1CC1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 | 6f3cd27619bbd2eba5c0d6b463c69e57cee476e3c4fb5fe0025b0eea0ce94393 | [
"COc1ccc(-c2nc(CCl)cs2)cc1OC",
"CCOc1ncccc1C(=O)Nc1ccccc1F",
"COc1ccc(C(=O)Cc2ccc3c(c2)OCO3)c(O)c1",
"O=C(O)c1ccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)cc1",
"Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12",
"COc1cc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC",
"NNc1nc(-c2ccccc2)c2ccccc2n1"
] | [
"eef081a0c6ed14fedb9c6575fdf9b1e1a5c68a8b0ac6ff4a328c5e49d1348b2b",
"144987590a6811e1fd9307daeb376d971e19270f2cec7860537d9a8c349bb223",
"320fc916a347f2c1702f519434efbd783729efada62cd7c8cfdccd1ff270eaa7",
"7c0bb723a266bbc03acfeab7f9a89f06ceb67fa911daa6568e447da5816aa981",
"06a36e7638d97957d001665d6bc89a875a2... | 1.027855 |
pubchem:977607 | CC1CC1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 | 6f3cd27619bbd2eba5c0d6b463c69e57cee476e3c4fb5fe0025b0eea0ce94393 | [
"COc1ccc(CN(C)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(OC)c1",
"COc1ccc(C2=NOC(C(=O)Nc3cccnc3)C2)cc1OC",
"CCCCn1c(-c2ccncc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C",
"COc1ccc2oc(C(=O)Nc3nnc(C)s3)c(C)c2c1",
"Cc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cccc1C(=O)O",
"O=C(O)c1ccc(-n2nnnc2SCc2cccc(Br)c2)cc1",
"O=C(c1ccccc1)N(C(=O... | [
"c4cd7121c16b40898ac8ac03fac4491682a96816df9d3119b0c9853975197b4b",
"f97e597e1c71e2409266dd8e28b11d6c52a19090c21290fcccadefe696216457",
"d73b66cb4e09e53d27bb30cc74da507d915fc6d6b188f31e856cce7e32eb3a78",
"75bbca9fb7515eea6f491a954f8304103b918e0a455f3666918a9c7a00896006",
"c2234a428619c81f1578be2ff0e1965b580... | 1.027855 |
pubchem:977607 | Cc1cccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1C | 7cd3a2f9cae0194801f703ffe13a2ef5ee6627f308b3567f1c2fd6ebb5ef91cf | [
"COc1ccc(CN(C)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(OC)c1",
"COc1ccc(C2=NOC(C(=O)Nc3cccnc3)C2)cc1OC",
"CCCCn1c(-c2ccncc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C",
"COc1ccc2oc(C(=O)Nc3nnc(C)s3)c(C)c2c1",
"Cc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cccc1C(=O)O",
"O=C(O)c1ccc(-n2nnnc2SCc2cccc(Br)c2)cc1",
"O=C(c1ccccc1)N(C(=O... | [
"c4cd7121c16b40898ac8ac03fac4491682a96816df9d3119b0c9853975197b4b",
"f97e597e1c71e2409266dd8e28b11d6c52a19090c21290fcccadefe696216457",
"d73b66cb4e09e53d27bb30cc74da507d915fc6d6b188f31e856cce7e32eb3a78",
"75bbca9fb7515eea6f491a954f8304103b918e0a455f3666918a9c7a00896006",
"c2234a428619c81f1578be2ff0e1965b580... | 1.027083 |
pubchem:977607 | Cc1cccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1C | 7cd3a2f9cae0194801f703ffe13a2ef5ee6627f308b3567f1c2fd6ebb5ef91cf | [
"COC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1",
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C",
"COc1ccc(-c2ccc(=O)n(CC(=O)NC3CCc4ccccc43)n2)cc1OC",
"CCOC(=O)Cn1c(=O)n(Cc2ccc(OC)cc2)c(=O)c2cccnc21",
"Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCC3)cc2)c1",
"COC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C... | [
"b7c1ef1bc6ff5cc9a9cec29ef3587ac4263bab667dfc67b14e52fc36fa1322c1",
"29a6182ed2e2d293643b40514c6035baf1dd50d563c96dc30803a98eb8e433a1",
"9ebf22bb0fac0e12f05abcedd41c4517ebfec7042c16dc9e9ede9cef361ce535",
"a085189b922f3998fb4dd6040acd9760542bd7770080822e791f981adf09f9ab",
"fa914e6eae5174f647ce37d17a13425f358... | 1.027083 |
pubchem:977607 | Cc1ccccc1-n1sc2cc(F)ccc2c1=O | cdd464d403981e32ca5b15fa811a1143e7c5a1f26f6fd3f6952491e46e23da45 | [
"COC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1",
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C",
"COc1ccc(-c2ccc(=O)n(CC(=O)NC3CCc4ccccc43)n2)cc1OC",
"CCOC(=O)Cn1c(=O)n(Cc2ccc(OC)cc2)c(=O)c2cccnc21",
"Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCC3)cc2)c1",
"COC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C... | [
"b7c1ef1bc6ff5cc9a9cec29ef3587ac4263bab667dfc67b14e52fc36fa1322c1",
"29a6182ed2e2d293643b40514c6035baf1dd50d563c96dc30803a98eb8e433a1",
"9ebf22bb0fac0e12f05abcedd41c4517ebfec7042c16dc9e9ede9cef361ce535",
"a085189b922f3998fb4dd6040acd9760542bd7770080822e791f981adf09f9ab",
"fa914e6eae5174f647ce37d17a13425f358... | 1.026896 |
pubchem:977607 | Cc1ccccc1-n1sc2cc(F)ccc2c1=O | cdd464d403981e32ca5b15fa811a1143e7c5a1f26f6fd3f6952491e46e23da45 | [
"CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1",
"CCOc1ncccc1C(=O)NC(C)CCc1ccccc1",
"CC1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1C1CC1",
"CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1",
"CCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O",
"CC(C)CN(C(=O)C1CCCCC1)C1CCS(=O)(=O)C1",
"CC(=O)NCCc1nc2ccccc2n1CCOc1cccc(C)c1"
] | [
"66c35acff658a0ba881c3aa3b602234d41bacb9460934c6e25bcf774acd24c7d",
"f9cfe58993eaf9a1086d1661a8c546bea176c317881e76026a27213dd92773c9",
"f2960418306eaac33a6d7a508e8ce6e836c4f07a7750ad78f6e7fe22912aa339",
"36227699dc4cd9d07b39900c95329af64a782eae6eaacb2dae9f31e4cffed261",
"c95bfec3adb49e2e95923e3da041cde54a1... | 1.026896 |
pubchem:977607 | CCOC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12 | ca3ffc9033a0e3149e22a7ad923c5a8a59bf4ddca96589af7d60a37f63dd34e4 | [
"CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1",
"CCOc1ncccc1C(=O)NC(C)CCc1ccccc1",
"CC1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1C1CC1",
"CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1",
"CCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O",
"CC(C)CN(C(=O)C1CCCCC1)C1CCS(=O)(=O)C1",
"CC(=O)NCCc1nc2ccccc2n1CCOc1cccc(C)c1"
] | [
"66c35acff658a0ba881c3aa3b602234d41bacb9460934c6e25bcf774acd24c7d",
"f9cfe58993eaf9a1086d1661a8c546bea176c317881e76026a27213dd92773c9",
"f2960418306eaac33a6d7a508e8ce6e836c4f07a7750ad78f6e7fe22912aa339",
"36227699dc4cd9d07b39900c95329af64a782eae6eaacb2dae9f31e4cffed261",
"c95bfec3adb49e2e95923e3da041cde54a1... | 1.026439 |
pubchem:977607 | CCOC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12 | ca3ffc9033a0e3149e22a7ad923c5a8a59bf4ddca96589af7d60a37f63dd34e4 | [
"COc1ccc(Cc2nnc(-c3ccccc3)o2)cc1",
"CCNc1nc(CC)nc2c1oc1ccccc12",
"O=C(COc1ccccc1)Nc1ccccc1C(=O)NC1CC1",
"CCN(CC)CCn1c(=N)n(CC(O)COc2ccccc2)c2ccccc21",
"COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccc(C(C)C)cc1",
"C/C=C/Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C",
"Cc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1"
] | [
"cf5f325b8312a38faa029ce119a26ad9f957c766d071ed445693e0997e7dfebf",
"9d76912852a9d543a7c044fdc134730d47a305f82078f37f738551d8b6e32ba5",
"6e3b4b4f7aef3e5a2106fd3811586c34ccd9804143f7d750c5bdfe5aee45c285",
"e9c603609219fb4782ad556641642928db7a88e92e075bc9002b8e4f25befd38",
"14c0fb30031af74602c6ea044b9c3a0e437... | 1.026439 |
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