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 |
|---|---|---|---|---|---|
chembl:1457820 | CCN(Cc1cccc(C)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1 | a56285ec70215d31e6a3a12669b4c97e6b91fdbef3a8e499dd5367a70efadbef | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1",
"CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1",
"CCN(Cc1ccccc1)C(=O)C1CC... | [
"095c8bbc8127fb3fbb6d0f55771d795bc5f07c2b1ae089ccefd2e4815dfb18e7",
"b96cfcefae734071b76401753e93f3624e7d9411edf3a9ffc556fe6b1947c27b",
"c9823bdaf845616aa6636405fc7c7c02a558227057b1ce134a0be403f0e3f916",
"dd9776e6003ea16faf0a4d2f3f7f9ccf3ff46d19c0f76d71da31f3deb15e08dc",
"46a2bea319482406cf5013ed67b3b32e689... | 1.610333 |
chembl:1457820 | CCN(Cc1cccc(C)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1 | a56285ec70215d31e6a3a12669b4c97e6b91fdbef3a8e499dd5367a70efadbef | [
"CCN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccn2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cccnc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1",
"CCN(Cc1ccccc1)C(=O)C1C... | [
"094bb838144392dbeb30d30c8dfe85a3736692ecf618fd6b810e4a05a8bd29a3",
"2968353f1fc590df4a3a88879a42ac970d6d29b2c9917a499b5f92f680dc57c6",
"d77f77a60c2d0790112b316f2bde80d6c336528f240ef9a4286044ae92af5570",
"612630561eb03630cf54273588c694d6b18828be8b0eb5a8c28a30b07b8b7cdc",
"47b0de0bf920e2ace0c8cf1db7e25b2c5bb... | 1.610333 |
chembl:1457820 | CCN(Cc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1 | 58b5138256943ceb9f9ac62a6d69167a28310860b519bab85751280b4f468fdb | [
"CCN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccn2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cccnc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1",
"CCN(Cc1ccccc1)C(=O)C1C... | [
"094bb838144392dbeb30d30c8dfe85a3736692ecf618fd6b810e4a05a8bd29a3",
"2968353f1fc590df4a3a88879a42ac970d6d29b2c9917a499b5f92f680dc57c6",
"d77f77a60c2d0790112b316f2bde80d6c336528f240ef9a4286044ae92af5570",
"612630561eb03630cf54273588c694d6b18828be8b0eb5a8c28a30b07b8b7cdc",
"47b0de0bf920e2ace0c8cf1db7e25b2c5bb... | 1.610333 |
chembl:1457820 | CCN(Cc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1 | 58b5138256943ceb9f9ac62a6d69167a28310860b519bab85751280b4f468fdb | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1",
"CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)... | [
"72d3c67b457fd1c14fecd98d46dfcdbaa5076d02b33d78c29b3dd22659695831",
"e1c73668e8b380e842ceb9583d6705869a1c6051f47a48f97b58504e29cec729",
"095c8bbc8127fb3fbb6d0f55771d795bc5f07c2b1ae089ccefd2e4815dfb18e7",
"b96cfcefae734071b76401753e93f3624e7d9411edf3a9ffc556fe6b1947c27b",
"c9823bdaf845616aa6636405fc7c7c02a55... | 1.610333 |
chembl:1457820 | CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3occc3c2)CC1)[C@H](C)c1ccccc1 | 2b1e2dbc5a7d0d5935fe974e158b58cd261b8ed98b4c5dbb5cc8685d2a89cd60 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1",
"CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)... | [
"72d3c67b457fd1c14fecd98d46dfcdbaa5076d02b33d78c29b3dd22659695831",
"e1c73668e8b380e842ceb9583d6705869a1c6051f47a48f97b58504e29cec729",
"095c8bbc8127fb3fbb6d0f55771d795bc5f07c2b1ae089ccefd2e4815dfb18e7",
"b96cfcefae734071b76401753e93f3624e7d9411edf3a9ffc556fe6b1947c27b",
"c9823bdaf845616aa6636405fc7c7c02a55... | 1.609333 |
chembl:1457820 | CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3occc3c2)CC1)[C@H](C)c1ccccc1 | 2b1e2dbc5a7d0d5935fe974e158b58cd261b8ed98b4c5dbb5cc8685d2a89cd60 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1",
"O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F",
"CCN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccn2)CC1",
"CCN(Cc1cc... | [
"0c6bf1f22e0b066081a8d81f3b3939347a2a31f981689e293ff0b621752af7b6",
"6c7424f64279f1f3210f8f9279e5f5b2bf5b97dd12f590b1cd436865be10d873",
"094bb838144392dbeb30d30c8dfe85a3736692ecf618fd6b810e4a05a8bd29a3",
"2968353f1fc590df4a3a88879a42ac970d6d29b2c9917a499b5f92f680dc57c6",
"d77f77a60c2d0790112b316f2bde80d6c33... | 1.609333 |
chembl:1457820 | CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)[C@H](C)c1ccccc1 | ef3007cbb069ee1cf9ae62c3f580510cd218a9bccf20a3039c9ea4651727c51f | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1",
"O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F",
"CCN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccn2)CC1",
"CCN(Cc1cc... | [
"0c6bf1f22e0b066081a8d81f3b3939347a2a31f981689e293ff0b621752af7b6",
"6c7424f64279f1f3210f8f9279e5f5b2bf5b97dd12f590b1cd436865be10d873",
"094bb838144392dbeb30d30c8dfe85a3736692ecf618fd6b810e4a05a8bd29a3",
"2968353f1fc590df4a3a88879a42ac970d6d29b2c9917a499b5f92f680dc57c6",
"d77f77a60c2d0790112b316f2bde80d6c33... | 1.608667 |
chembl:1457820 | CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)[C@H](C)c1ccccc1 | ef3007cbb069ee1cf9ae62c3f580510cd218a9bccf20a3039c9ea4651727c51f | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccncc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)C... | [
"262c14246fbb16ac2105c14e12c38e45eaaedbac96755660d9696d43e49fe922",
"e7762e0e6b20621c4545139794fc6583de1da6c5739edf8dd3d89d465035c2cc",
"72d3c67b457fd1c14fecd98d46dfcdbaa5076d02b33d78c29b3dd22659695831",
"e1c73668e8b380e842ceb9583d6705869a1c6051f47a48f97b58504e29cec729",
"095c8bbc8127fb3fbb6d0f55771d795bc5f... | 1.608667 |
chembl:1462664 | C[S+]([O-])c1nc2ccc(Cl)cc2nc1Cl | b6bf1cbe50a7b015a359e112832d619d1994567133600b8407c54804c1212df4 | [
"COc1ccc2nc(S(C)(=O)=O)c(NCC(C)C)nc2c1",
"CCCCNc1nc2ccc(OC)cc2nc1SC",
"CSC(=C[N+](=O)[O-])SC",
"COc1ccc2nc(Cl)c(SC)nc2c1",
"Cc1ccc(-c2nc3cc(Cl)ccc3nc2-c2ccccc2)cc1",
"CCCCNc1nc2cc(OC)ccc2nc1-c1ccccc1",
"CCCCNc1nc2cc(OC)ccc2nc1SC"
] | [
"f9a9376d5ed0e59409648413803b94e19cb230149b6057c8fe82de15ecd0c7d1",
"c123af215aca955284763be607262b2126494a58a6ad283053321a1cbbaf861b",
"63cec84a506f972d45314a96b7eb628b948ee7b65b171c701518efb467d258bd",
"caced38fdaee7adb3c3eb5138e5ff4831d4e1af2d58ef5c52c191c9dfc7ab351",
"a0d559a25a067a576b8b6d6dd1a40a9de14... | 1.575 |
chembl:1462664 | C[S+]([O-])c1nc2ccc(Cl)cc2nc1Cl | b6bf1cbe50a7b015a359e112832d619d1994567133600b8407c54804c1212df4 | [
"Clc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1",
"COc1ccc2nc(S(C)(=O)=O)c(NC3CCCCC3)nc2c1",
"COc1ccc2nc(N(C)C)c(SC)nc2c1",
"CSC(C[N+](=O)[O-])=Nc1ccc(Cl)cc1",
"Cc1ccc(-c2nc3cc(Cl)c(Cl)cc3nc2-c2ccccc2)cc1",
"CSc1nc2ccc(Cl)cc2nc1NC1CCCCC1",
"CSC(C[N+](=O)[O-])=Nc1ccc(F)cc1"
] | [
"e181675300b9d8ac2fef9b3d35488d527550ed32ad0681568a9846d2130a6d00",
"b6f7b0deca684e12c73fe384044cc54a2dce5f7ba1c26cd2392be6d9621e7084",
"06118481f20b8da5cfca4d9baacdf0859927fe5e402f35c7682cbd52f899bb8c",
"f02173b28e0cba52fa41a70cdbb769afddf8be1e52aaf072206e1a8071239bb8",
"f8520c631bfcfd5dba44e491a59592eeddc... | 1.575 |
chembl:1462664 | CS(=O)(=O)c1nc2ccc(Cl)cc2nc1Cl | d49d9ac1bcc6404ea103ac79a1f08f7ff69132f779b8df9f95378bee3d38fc01 | [
"Clc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1",
"COc1ccc2nc(S(C)(=O)=O)c(NC3CCCCC3)nc2c1",
"COc1ccc2nc(N(C)C)c(SC)nc2c1",
"CSC(C[N+](=O)[O-])=Nc1ccc(Cl)cc1",
"Cc1ccc(-c2nc3cc(Cl)c(Cl)cc3nc2-c2ccccc2)cc1",
"CSc1nc2ccc(Cl)cc2nc1NC1CCCCC1",
"CSC(C[N+](=O)[O-])=Nc1ccc(F)cc1"
] | [
"e181675300b9d8ac2fef9b3d35488d527550ed32ad0681568a9846d2130a6d00",
"b6f7b0deca684e12c73fe384044cc54a2dce5f7ba1c26cd2392be6d9621e7084",
"06118481f20b8da5cfca4d9baacdf0859927fe5e402f35c7682cbd52f899bb8c",
"f02173b28e0cba52fa41a70cdbb769afddf8be1e52aaf072206e1a8071239bb8",
"f8520c631bfcfd5dba44e491a59592eeddc... | 1.559 |
chembl:1462664 | CS(=O)(=O)c1nc2ccc(Cl)cc2nc1Cl | d49d9ac1bcc6404ea103ac79a1f08f7ff69132f779b8df9f95378bee3d38fc01 | [
"COc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1",
"CSC(C[N+](=O)[O-])=Nc1ccc(O)cc1",
"Oc1ccc(-c2nc3ccccc3nc2-c2ccc(OCCN3CCCCC3)cc2)cc1",
"COc1ccc2nc(S(C)(=O)=O)c(NCCO)nc2c1",
"COc1ccc2nc(SC)c(NCC(C)C)nc2c1",
"COc1ccc2nc(N(C)C)c(S(C)(=O)=O)nc2c1",
"CSC(C[N+](=O)[O-])=Nc1ccccc1"
] | [
"f061af78eda89711d02a5f8b8f4c14ab40ee9baf4bc45e3fa47fd24179ee3e69",
"e04a4e484704dd52fc28d32130c833e226943c7f5baba0a2bbe871f7a0b7abfb",
"5a85d58b55fbaaa967975ffbe4859cb2481a75117b8de570561fdca9b2384c30",
"e0f985e426d248025c6b54dc7529cca3b5d09515b63bfba402348888eec19ecd",
"0072e351b5c22a0513ef80669a6c9d58197... | 1.559 |
chembl:1462664 | CS(=O)(=O)c1nc2ccc(Br)cc2nc1Cl | 66353fdaf05032b60c6bbcc261075bcf0b1686473ce30ba6f63e68019ff1f930 | [
"COc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1",
"CSC(C[N+](=O)[O-])=Nc1ccc(O)cc1",
"Oc1ccc(-c2nc3ccccc3nc2-c2ccc(OCCN3CCCCC3)cc2)cc1",
"COc1ccc2nc(S(C)(=O)=O)c(NCCO)nc2c1",
"COc1ccc2nc(SC)c(NCC(C)C)nc2c1",
"COc1ccc2nc(N(C)C)c(S(C)(=O)=O)nc2c1",
"CSC(C[N+](=O)[O-])=Nc1ccccc1"
] | [
"f061af78eda89711d02a5f8b8f4c14ab40ee9baf4bc45e3fa47fd24179ee3e69",
"e04a4e484704dd52fc28d32130c833e226943c7f5baba0a2bbe871f7a0b7abfb",
"5a85d58b55fbaaa967975ffbe4859cb2481a75117b8de570561fdca9b2384c30",
"e0f985e426d248025c6b54dc7529cca3b5d09515b63bfba402348888eec19ecd",
"0072e351b5c22a0513ef80669a6c9d58197... | 1.559 |
chembl:1462664 | CS(=O)(=O)c1nc2ccc(Br)cc2nc1Cl | 66353fdaf05032b60c6bbcc261075bcf0b1686473ce30ba6f63e68019ff1f930 | [
"CCCCNc1nc2cc(Cl)ccc2nc1SC",
"Clc1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2cc1Cl",
"CCCCNc1nc2cc(Br)ccc2nc1SC",
"CSc1nc2ccc(Cl)cc2nc1Cl",
"CCCCNc1nc2ccc(OC)cc2nc1NCCCC",
"COc1ccc2nc(NCC(C)C)c(SC)nc2c1",
"c1ccc(-c2nc3ccccc3nc2-c2ccc(OCCN3CCCCC3)cc2)cc1"
] | [
"95854255c90473431601c2ea3cc6187ded301a26535019743a32e6d55a525c0c",
"95a7350a3c66683aa9da17f540c0ab69b6a435516fed843fd947b54bda067e10",
"f7b88b264b82b13b90f2b3c48791eabdbc6a1302f92c5e2c829595b68b6cb049",
"ee8cd32d51366451705f599e5905d543a372d4927704008e6da222e2cd64976a",
"00ae0d6926ce48b187d698cc49edbed3419... | 1.559 |
chembl:1462664 | COc1ccc2nc(Cl)c([S+](C)[O-])nc2c1 | 885c49f3c60aa138cd4a61f96ab42c433d4309335e7ebca2e23e442944d694b7 | [
"CCCCNc1nc2cc(Cl)ccc2nc1SC",
"Clc1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2cc1Cl",
"CCCCNc1nc2cc(Br)ccc2nc1SC",
"CSc1nc2ccc(Cl)cc2nc1Cl",
"CCCCNc1nc2ccc(OC)cc2nc1NCCCC",
"COc1ccc2nc(NCC(C)C)c(SC)nc2c1",
"c1ccc(-c2nc3ccccc3nc2-c2ccc(OCCN3CCCCC3)cc2)cc1"
] | [
"95854255c90473431601c2ea3cc6187ded301a26535019743a32e6d55a525c0c",
"95a7350a3c66683aa9da17f540c0ab69b6a435516fed843fd947b54bda067e10",
"f7b88b264b82b13b90f2b3c48791eabdbc6a1302f92c5e2c829595b68b6cb049",
"ee8cd32d51366451705f599e5905d543a372d4927704008e6da222e2cd64976a",
"00ae0d6926ce48b187d698cc49edbed3419... | 1.551667 |
chembl:1462664 | COc1ccc2nc(Cl)c([S+](C)[O-])nc2c1 | 885c49f3c60aa138cd4a61f96ab42c433d4309335e7ebca2e23e442944d694b7 | [
"COc1ccc2nc(S(C)(=O)=O)c(NCCC(C)C)nc2c1",
"COc1cccc(N=C(C[N+](=O)[O-])SC)c1",
"COc1ccc(-c2nc3ccc(Cl)cc3nc2-c2ccccc2)cc1",
"COc1ccc(-c2nc3ccccc3nc2-c2ccc(OC)cc2)cc1",
"CCCCNc1nc2cc(OC)ccc2nc1S(C)(=O)=O",
"CSC(C[N+](=O)[O-])=Nc1ccc(Br)cc1",
"CCCCNc1nc2ccc(OC)cc2nc1NCc1ccccc1"
] | [
"971cee4106dd376e5a6fdad232b50144bebfb88e13110dd4947e328f76f5b5f3",
"0ee25dda721862bb14ef7ed45d90cfa06be512a2f00cb45261956977a0b17c4c",
"0a8d5a9b6cd7b5ffbc1d2e32e53acc2476bea2e6254244c67cd6210227ffa64b",
"c03525eaaf45340b29dddb8e7f1199114d7a939eea53c43c73d264fc8420859a",
"672eca0d75b840a40f77967a2835efb46ed... | 1.551667 |
chembl:1462664 | CS(=O)(=O)c1nc2ccccc2nc1Cl | acbb12fbd0d4d08a8588a5cf4a221b2630476548b04a26ec2369ead260ea0aa1 | [
"COc1ccc2nc(S(C)(=O)=O)c(NCCC(C)C)nc2c1",
"COc1cccc(N=C(C[N+](=O)[O-])SC)c1",
"COc1ccc(-c2nc3ccc(Cl)cc3nc2-c2ccccc2)cc1",
"COc1ccc(-c2nc3ccccc3nc2-c2ccc(OC)cc2)cc1",
"CCCCNc1nc2cc(OC)ccc2nc1S(C)(=O)=O",
"CSC(C[N+](=O)[O-])=Nc1ccc(Br)cc1",
"CCCCNc1nc2ccc(OC)cc2nc1NCc1ccccc1"
] | [
"971cee4106dd376e5a6fdad232b50144bebfb88e13110dd4947e328f76f5b5f3",
"0ee25dda721862bb14ef7ed45d90cfa06be512a2f00cb45261956977a0b17c4c",
"0a8d5a9b6cd7b5ffbc1d2e32e53acc2476bea2e6254244c67cd6210227ffa64b",
"c03525eaaf45340b29dddb8e7f1199114d7a939eea53c43c73d264fc8420859a",
"672eca0d75b840a40f77967a2835efb46ed... | 1.549 |
chembl:1462664 | CS(=O)(=O)c1nc2ccccc2nc1Cl | acbb12fbd0d4d08a8588a5cf4a221b2630476548b04a26ec2369ead260ea0aa1 | [
"COc1ccc2nc(SC)c(NCCC(C)C)nc2c1",
"CSc1nc2ccccc2nc1Cl",
"COc1ccc2nc(Nc3ccccc3)c(Nc3ccccc3)nc2c1",
"COc1ccc2nc(SC)c(NC3CCCCC3)nc2c1",
"CSC(C[N+](=O)[O-])=NC1CCCCC1",
"CSC(C[N+](=O)[O-])=Nc1ccc(N(C)C)cc1",
"CCCCNc1nc2cc(OC)ccc2nc1Cl"
] | [
"05c5ac2e8e3420eb117b708859cbd3f71da9ffef89148fa65b7abfe6e81c2bf2",
"75b92f6b5ab61502a3ff952dda48d9e1c8fb503596bf897e760e446f4fd6bf07",
"52f37f46c5102c9a274f524e2634d49ec94f86ed65a18c16d3f94897c2afdfc0",
"2156dc4e574f4ed488395b0b15d4ea143d18a44ea9f5029397d2ffaf425f3cdb",
"1b25deabcae1ea6f9bebf29cc125a4bb215... | 1.549 |
chembl:1474093 | O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O | cee172e2e0018f54090a0dcb84c9f05eb698983f7a2fc989d41b5d36e4ac042b | [
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1cccc(O)c1",
"COc1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(CO)c1",
"CS(=... | [
"67a6e7884ae274292d0eaa45a029e0824a3cc398c8621f04ffbe0323c7d46ae7",
"de08a9ecdbea68a832e474c35c8ecc73750fe0f0d687097508385b3b0d2a686c",
"2754732e9cd5db27b995e6f661b364c44f674c79b0ed862d614a5c5c6b12c554",
"749ab992005d1ded357c19ca1b33db73f0ae3d795d53f31c516c6f36ced46e00",
"b989a460c43ca422f5cf525234ff5010095... | 1.649667 |
chembl:1474093 | O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O | cee172e2e0018f54090a0dcb84c9f05eb698983f7a2fc989d41b5d36e4ac042b | [
"O=C1NC2=C(CCc3ccc([N+](=O)[O-])cc32)CN1c1ccccc1O",
"CC1=C(c2cccc([N+](=O)[O-])c2)NC(=O)N(c2ccccc2O)C1",
"NC(=O)c1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"Cc1ccc(O)c(N2CC=C(c3ccc([N+](=O)[O-])cc3)NC2=O)c1",
"COc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)N(C)C2=O)c1",
"COc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC... | [
"b9556f32690e346d55fa419d046eba986d7e8d700979c7fda517ad230558e34d",
"c8882a888bb0ab12b64cbd58917b55379ca0c4187dd1a8d9c85764f6fbc2a143",
"b5309709b468afe6a9df8cfc1f63d2563d9aa417fe8e4c592599bb0c3ca31806",
"d6774aaa60322e58bf21310fde61e3bcc7eb6d476ecae12707e32e329880dcb7",
"d4b2da30eeb86b736ad381100f7b8277bc7... | 1.649667 |
chembl:1474093 | O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(I)c1 | ad47de36cea528cc9ab509de6240d33e87cd31d5fdc605fd5065303342db8928 | [
"O=C1NC2=C(CCc3ccc([N+](=O)[O-])cc32)CN1c1ccccc1O",
"CC1=C(c2cccc([N+](=O)[O-])c2)NC(=O)N(c2ccccc2O)C1",
"NC(=O)c1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"Cc1ccc(O)c(N2CC=C(c3ccc([N+](=O)[O-])cc3)NC2=O)c1",
"COc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)N(C)C2=O)c1",
"COc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC... | [
"b9556f32690e346d55fa419d046eba986d7e8d700979c7fda517ad230558e34d",
"c8882a888bb0ab12b64cbd58917b55379ca0c4187dd1a8d9c85764f6fbc2a143",
"b5309709b468afe6a9df8cfc1f63d2563d9aa417fe8e4c592599bb0c3ca31806",
"d6774aaa60322e58bf21310fde61e3bcc7eb6d476ecae12707e32e329880dcb7",
"d4b2da30eeb86b736ad381100f7b8277bc7... | 1.646333 |
chembl:1474093 | O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(I)c1 | ad47de36cea528cc9ab509de6240d33e87cd31d5fdc605fd5065303342db8928 | [
"CS(=O)(=O)Nc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1",
"CCNC(=O)c1ccccc1N1CC=C(c2cccc([N+](=O)[O-])c2)NC1=O",
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1CO",
"CS(=O)(=O)Nc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1",
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(O)c1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1cc... | [
"704b227a2410a613752358ad9690856d3beedaab255e6ca705f7bc4892e91bb4",
"c4cc4ee205407dbc02ea84e9ca21ab17a01b0d19a30c8d88402dae979f02b80a",
"c9fe700e7ed98add42043692393014bf6a771bd4837a9bd5ef7cbc5f4f9c3cf4",
"e7931dec8dbcc47fb1398446c428dec51af095612271f175689e3217d613e783",
"0e0ef526489e23b1eabfa42bd0985d6eef0... | 1.646333 |
chembl:1474093 | O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(Br)c1 | b6d74aaa62705e800e8d3a7d444c0a25589ee2d42fb21adfacbb890c6b888759 | [
"CS(=O)(=O)Nc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1",
"CCNC(=O)c1ccccc1N1CC=C(c2cccc([N+](=O)[O-])c2)NC1=O",
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1CO",
"CS(=O)(=O)Nc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1",
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(O)c1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1cc... | [
"704b227a2410a613752358ad9690856d3beedaab255e6ca705f7bc4892e91bb4",
"c4cc4ee205407dbc02ea84e9ca21ab17a01b0d19a30c8d88402dae979f02b80a",
"c9fe700e7ed98add42043692393014bf6a771bd4837a9bd5ef7cbc5f4f9c3cf4",
"e7931dec8dbcc47fb1398446c428dec51af095612271f175689e3217d613e783",
"0e0ef526489e23b1eabfa42bd0985d6eef0... | 1.636667 |
chembl:1474093 | O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(Br)c1 | b6d74aaa62705e800e8d3a7d444c0a25589ee2d42fb21adfacbb890c6b888759 | [
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(CO)c1",
"CS(=O)(=O)Nc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1",
"O=C1NC2=C(CCc3ccc([N+](=O)[O-])cc32)CN1c1c... | [
"2754732e9cd5db27b995e6f661b364c44f674c79b0ed862d614a5c5c6b12c554",
"749ab992005d1ded357c19ca1b33db73f0ae3d795d53f31c516c6f36ced46e00",
"b989a460c43ca422f5cf525234ff5010095dc924381ae672c48e917112bf2c44",
"61086e855838922fe765e001fff5d8d73d9a67f103decc646d41b0d846daa55b",
"39dcb7813590645fbe890805462bc220135... | 1.636667 |
chembl:1474093 | O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1 | ab73f73127ad090a2fa1a94a0ba532b62af7cd5f9507bee7dbec629357b8271f | [
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(CO)c1",
"CS(=O)(=O)Nc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1",
"O=C1NC2=C(CCc3ccc([N+](=O)[O-])cc32)CN1c1c... | [
"2754732e9cd5db27b995e6f661b364c44f674c79b0ed862d614a5c5c6b12c554",
"749ab992005d1ded357c19ca1b33db73f0ae3d795d53f31c516c6f36ced46e00",
"b989a460c43ca422f5cf525234ff5010095dc924381ae672c48e917112bf2c44",
"61086e855838922fe765e001fff5d8d73d9a67f103decc646d41b0d846daa55b",
"39dcb7813590645fbe890805462bc220135... | 1.634 |
chembl:1474093 | O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1 | ab73f73127ad090a2fa1a94a0ba532b62af7cd5f9507bee7dbec629357b8271f | [
"NC(=O)c1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"Cc1ccc(O)c(N2CC=C(c3ccc([N+](=O)[O-])cc3)NC2=O)c1",
"COc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)N(C)C2=O)c1",
"COc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)cc1",
"COc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1",
"CS(=O)(=O)Nc1cccc(N2CC=C(c3cccc([N+](=O)... | [
"b5309709b468afe6a9df8cfc1f63d2563d9aa417fe8e4c592599bb0c3ca31806",
"d6774aaa60322e58bf21310fde61e3bcc7eb6d476ecae12707e32e329880dcb7",
"d4b2da30eeb86b736ad381100f7b8277bc77cc885db8ea0d580e378261714a3f",
"833fb7d594568eb4ab8b472853bb6f4ec50448abe64ae6d9bb548c42962898a4",
"01363292dd6c2c9c3993b29a87196fbaa5e... | 1.634 |
chembl:1474093 | CC(C)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 | c971c1afb83ae635eb231771df94e93dad34f92976bb07f904680e1a3f3304cb | [
"NC(=O)c1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"Cc1ccc(O)c(N2CC=C(c3ccc([N+](=O)[O-])cc3)NC2=O)c1",
"COc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)N(C)C2=O)c1",
"COc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)cc1",
"COc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1",
"CS(=O)(=O)Nc1cccc(N2CC=C(c3cccc([N+](=O)... | [
"b5309709b468afe6a9df8cfc1f63d2563d9aa417fe8e4c592599bb0c3ca31806",
"d6774aaa60322e58bf21310fde61e3bcc7eb6d476ecae12707e32e329880dcb7",
"d4b2da30eeb86b736ad381100f7b8277bc77cc885db8ea0d580e378261714a3f",
"833fb7d594568eb4ab8b472853bb6f4ec50448abe64ae6d9bb548c42962898a4",
"01363292dd6c2c9c3993b29a87196fbaa5e... | 1.634 |
chembl:1474093 | CC(C)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 | c971c1afb83ae635eb231771df94e93dad34f92976bb07f904680e1a3f3304cb | [
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1CO",
"CS(=O)(=O)Nc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1",
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(O)c1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1cccc(O)c1",
"COc1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccc(O)cc1",
"O=C... | [
"c9fe700e7ed98add42043692393014bf6a771bd4837a9bd5ef7cbc5f4f9c3cf4",
"e7931dec8dbcc47fb1398446c428dec51af095612271f175689e3217d613e783",
"0e0ef526489e23b1eabfa42bd0985d6eef086ec8fc5e5c18171d8efc7bf0d67a",
"67a6e7884ae274292d0eaa45a029e0824a3cc398c8621f04ffbe0323c7d46ae7",
"de08a9ecdbea68a832e474c35c8ecc73750... | 1.634 |
chembl:1474093 | COc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1 | 1637e40fe3f4776458bb0d6b7d26acffd130d5c6ff3d87d6e8023738e552e7a2 | [
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1CO",
"CS(=O)(=O)Nc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1",
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(O)c1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1cccc(O)c1",
"COc1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccc(O)cc1",
"O=C... | [
"c9fe700e7ed98add42043692393014bf6a771bd4837a9bd5ef7cbc5f4f9c3cf4",
"e7931dec8dbcc47fb1398446c428dec51af095612271f175689e3217d613e783",
"0e0ef526489e23b1eabfa42bd0985d6eef086ec8fc5e5c18171d8efc7bf0d67a",
"67a6e7884ae274292d0eaa45a029e0824a3cc398c8621f04ffbe0323c7d46ae7",
"de08a9ecdbea68a832e474c35c8ecc73750... | 1.629 |
chembl:1474093 | COc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1 | 1637e40fe3f4776458bb0d6b7d26acffd130d5c6ff3d87d6e8023738e552e7a2 | [
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(CO)c1",
"CS(=O)(=O)Nc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1",
"O=C1NC2=C(CCc3ccc([N+](=O)[O-])cc32)CN1c1ccccc1O",
"CC1=C(c2cccc([N+](=O)[O-])c2)NC(=O)N(c2ccccc2O)C1",
"NC(=O)c1ccccc1N1CC=C(c2ccc([N+](=O)[O... | [
"b989a460c43ca422f5cf525234ff5010095dc924381ae672c48e917112bf2c44",
"61086e855838922fe765e001fff5d8d73d9a67f103decc646d41b0d846daa55b",
"39dcb7813590645fbe890805462bc220135dadef801b24b46f95a9af87085914",
"b9556f32690e346d55fa419d046eba986d7e8d700979c7fda517ad230558e34d",
"c8882a888bb0ab12b64cbd58917b55379ca... | 1.629 |
chembl:1474093 | Cc1ccc(O)c(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1 | 96b8f732fe4003a2463a256420298a6b10d91f3aad0b5eb8f060c9c9ba6065d2 | [
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(CO)c1",
"CS(=O)(=O)Nc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1",
"O=C1NC2=C(CCc3ccc([N+](=O)[O-])cc32)CN1c1ccccc1O",
"CC1=C(c2cccc([N+](=O)[O-])c2)NC(=O)N(c2ccccc2O)C1",
"NC(=O)c1ccccc1N1CC=C(c2ccc([N+](=O)[O... | [
"b989a460c43ca422f5cf525234ff5010095dc924381ae672c48e917112bf2c44",
"61086e855838922fe765e001fff5d8d73d9a67f103decc646d41b0d846daa55b",
"39dcb7813590645fbe890805462bc220135dadef801b24b46f95a9af87085914",
"b9556f32690e346d55fa419d046eba986d7e8d700979c7fda517ad230558e34d",
"c8882a888bb0ab12b64cbd58917b55379ca... | 1.627667 |
chembl:1474093 | Cc1ccc(O)c(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1 | 96b8f732fe4003a2463a256420298a6b10d91f3aad0b5eb8f060c9c9ba6065d2 | [
"COc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)N(C)C2=O)c1",
"COc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)cc1",
"COc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1",
"CS(=O)(=O)Nc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1",
"CCNC(=O)c1ccccc1N1CC=C(c2cccc([N+](=O)[O-])c2)NC1=O",
"O=C(/C=C/c1cccc([N+](=O)[O-])c1... | [
"d4b2da30eeb86b736ad381100f7b8277bc77cc885db8ea0d580e378261714a3f",
"833fb7d594568eb4ab8b472853bb6f4ec50448abe64ae6d9bb548c42962898a4",
"01363292dd6c2c9c3993b29a87196fbaa5e8c58b744bd81b72f7814a65302dda",
"704b227a2410a613752358ad9690856d3beedaab255e6ca705f7bc4892e91bb4",
"c4cc4ee205407dbc02ea84e9ca21ab17a01... | 1.627667 |
chembl:1474093 | Cc1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 | 606f296f6a35b7bcaf04c5571f238f919f8e90a406cc91268185bd69bb2dd132 | [
"COc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)N(C)C2=O)c1",
"COc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)cc1",
"COc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1",
"CS(=O)(=O)Nc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1",
"CCNC(=O)c1ccccc1N1CC=C(c2cccc([N+](=O)[O-])c2)NC1=O",
"O=C(/C=C/c1cccc([N+](=O)[O-])c1... | [
"d4b2da30eeb86b736ad381100f7b8277bc77cc885db8ea0d580e378261714a3f",
"833fb7d594568eb4ab8b472853bb6f4ec50448abe64ae6d9bb548c42962898a4",
"01363292dd6c2c9c3993b29a87196fbaa5e8c58b744bd81b72f7814a65302dda",
"704b227a2410a613752358ad9690856d3beedaab255e6ca705f7bc4892e91bb4",
"c4cc4ee205407dbc02ea84e9ca21ab17a01... | 1.621667 |
chembl:1474093 | Cc1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 | 606f296f6a35b7bcaf04c5571f238f919f8e90a406cc91268185bd69bb2dd132 | [
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(O)c1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1cccc(O)c1",
"COc1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO",
"O=C1NC(... | [
"0e0ef526489e23b1eabfa42bd0985d6eef086ec8fc5e5c18171d8efc7bf0d67a",
"67a6e7884ae274292d0eaa45a029e0824a3cc398c8621f04ffbe0323c7d46ae7",
"de08a9ecdbea68a832e474c35c8ecc73750fe0f0d687097508385b3b0d2a686c",
"2754732e9cd5db27b995e6f661b364c44f674c79b0ed862d614a5c5c6b12c554",
"749ab992005d1ded357c19ca1b33db73f0a... | 1.621667 |
chembl:1474093 | O=C(CCc1cccc([N+](=O)[O-])c1)Nc1cccc(I)c1 | c17434fcd152015b126d5874653dad0a73323df5f983f3c20dcb84b67a334ef0 | [
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(O)c1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1cccc(O)c1",
"COc1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO",
"O=C1NC(... | [
"0e0ef526489e23b1eabfa42bd0985d6eef086ec8fc5e5c18171d8efc7bf0d67a",
"67a6e7884ae274292d0eaa45a029e0824a3cc398c8621f04ffbe0323c7d46ae7",
"de08a9ecdbea68a832e474c35c8ecc73750fe0f0d687097508385b3b0d2a686c",
"2754732e9cd5db27b995e6f661b364c44f674c79b0ed862d614a5c5c6b12c554",
"749ab992005d1ded357c19ca1b33db73f0a... | 1.620667 |
chembl:1474093 | O=C(CCc1cccc([N+](=O)[O-])c1)Nc1cccc(I)c1 | c17434fcd152015b126d5874653dad0a73323df5f983f3c20dcb84b67a334ef0 | [
"CS(=O)(=O)Nc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1",
"O=C1NC2=C(CCc3ccc([N+](=O)[O-])cc32)CN1c1ccccc1O",
"CC1=C(c2cccc([N+](=O)[O-])c2)NC(=O)N(c2ccccc2O)C1",
"NC(=O)c1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"Cc1ccc(O)c(N2CC=C(c3ccc([N+](=O)[O-])cc3)NC2=O)c1",
"COc1cccc(N2CC=C(c3cccc([N+](=O)... | [
"39dcb7813590645fbe890805462bc220135dadef801b24b46f95a9af87085914",
"b9556f32690e346d55fa419d046eba986d7e8d700979c7fda517ad230558e34d",
"c8882a888bb0ab12b64cbd58917b55379ca0c4187dd1a8d9c85764f6fbc2a143",
"b5309709b468afe6a9df8cfc1f63d2563d9aa417fe8e4c592599bb0c3ca31806",
"d6774aaa60322e58bf21310fde61e3bcc7e... | 1.620667 |
chembl:1474093 | O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(I)c1 | aebb1bc9880fe54f6bbd45c69397f12b422f580a6711139357829d1a9f8492e2 | [
"CS(=O)(=O)Nc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1",
"O=C1NC2=C(CCc3ccc([N+](=O)[O-])cc32)CN1c1ccccc1O",
"CC1=C(c2cccc([N+](=O)[O-])c2)NC(=O)N(c2ccccc2O)C1",
"NC(=O)c1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"Cc1ccc(O)c(N2CC=C(c3ccc([N+](=O)[O-])cc3)NC2=O)c1",
"COc1cccc(N2CC=C(c3cccc([N+](=O)... | [
"39dcb7813590645fbe890805462bc220135dadef801b24b46f95a9af87085914",
"b9556f32690e346d55fa419d046eba986d7e8d700979c7fda517ad230558e34d",
"c8882a888bb0ab12b64cbd58917b55379ca0c4187dd1a8d9c85764f6fbc2a143",
"b5309709b468afe6a9df8cfc1f63d2563d9aa417fe8e4c592599bb0c3ca31806",
"d6774aaa60322e58bf21310fde61e3bcc7e... | 1.619333 |
chembl:1474093 | O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(I)c1 | aebb1bc9880fe54f6bbd45c69397f12b422f580a6711139357829d1a9f8492e2 | [
"COc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1",
"CS(=O)(=O)Nc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1",
"CCNC(=O)c1ccccc1N1CC=C(c2cccc([N+](=O)[O-])c2)NC1=O",
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1CO",
"CS(=O)(=O)Nc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1",
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)N... | [
"01363292dd6c2c9c3993b29a87196fbaa5e8c58b744bd81b72f7814a65302dda",
"704b227a2410a613752358ad9690856d3beedaab255e6ca705f7bc4892e91bb4",
"c4cc4ee205407dbc02ea84e9ca21ab17a01b0d19a30c8d88402dae979f02b80a",
"c9fe700e7ed98add42043692393014bf6a771bd4837a9bd5ef7cbc5f4f9c3cf4",
"e7931dec8dbcc47fb1398446c428dec51af... | 1.619333 |
chembl:1474093 | CC(C)(C)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 | 27d9b2071fbae024a7acf2d02f8cf954f987a4e9bd83783589d40a632dafeb17 | [
"COc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O)c1",
"CS(=O)(=O)Nc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1",
"CCNC(=O)c1ccccc1N1CC=C(c2cccc([N+](=O)[O-])c2)NC1=O",
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1CO",
"CS(=O)(=O)Nc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1",
"O=C(/C=C/c1cccc([N+](=O)[O-])c1)N... | [
"01363292dd6c2c9c3993b29a87196fbaa5e8c58b744bd81b72f7814a65302dda",
"704b227a2410a613752358ad9690856d3beedaab255e6ca705f7bc4892e91bb4",
"c4cc4ee205407dbc02ea84e9ca21ab17a01b0d19a30c8d88402dae979f02b80a",
"c9fe700e7ed98add42043692393014bf6a771bd4837a9bd5ef7cbc5f4f9c3cf4",
"e7931dec8dbcc47fb1398446c428dec51af... | 1.615667 |
chembl:1474093 | CC(C)(C)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 | 27d9b2071fbae024a7acf2d02f8cf954f987a4e9bd83783589d40a632dafeb17 | [
"COc1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(CO)c1",
"CS(=O)(=O)Nc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O... | [
"de08a9ecdbea68a832e474c35c8ecc73750fe0f0d687097508385b3b0d2a686c",
"2754732e9cd5db27b995e6f661b364c44f674c79b0ed862d614a5c5c6b12c554",
"749ab992005d1ded357c19ca1b33db73f0ae3d795d53f31c516c6f36ced46e00",
"b989a460c43ca422f5cf525234ff5010095dc924381ae672c48e917112bf2c44",
"61086e855838922fe765e001fff5d8d73d9... | 1.615667 |
chembl:1474093 | O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1Cl | 7f1dd30ed5a5cda92a2e16630fa0c04bcaf160ab4c3e3e6596cf0329d00b273d | [
"COc1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2ccc([N+](=O)[O-])cc2)=CCN1c1ccc(O)cc1",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO",
"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(CO)c1",
"CS(=O)(=O)Nc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[nH]c2=O... | [
"de08a9ecdbea68a832e474c35c8ecc73750fe0f0d687097508385b3b0d2a686c",
"2754732e9cd5db27b995e6f661b364c44f674c79b0ed862d614a5c5c6b12c554",
"749ab992005d1ded357c19ca1b33db73f0ae3d795d53f31c516c6f36ced46e00",
"b989a460c43ca422f5cf525234ff5010095dc924381ae672c48e917112bf2c44",
"61086e855838922fe765e001fff5d8d73d9... | 1.609 |
chembl:1474093 | O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1Cl | 7f1dd30ed5a5cda92a2e16630fa0c04bcaf160ab4c3e3e6596cf0329d00b273d | [
"CC1=C(c2cccc([N+](=O)[O-])c2)NC(=O)N(c2ccccc2O)C1",
"NC(=O)c1ccccc1N1CC=C(c2ccc([N+](=O)[O-])cc2)NC1=O",
"Cc1ccc(O)c(N2CC=C(c3ccc([N+](=O)[O-])cc3)NC2=O)c1",
"COc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)N(C)C2=O)c1",
"COc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)cc1",
"COc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)[n... | [
"c8882a888bb0ab12b64cbd58917b55379ca0c4187dd1a8d9c85764f6fbc2a143",
"b5309709b468afe6a9df8cfc1f63d2563d9aa417fe8e4c592599bb0c3ca31806",
"d6774aaa60322e58bf21310fde61e3bcc7eb6d476ecae12707e32e329880dcb7",
"d4b2da30eeb86b736ad381100f7b8277bc77cc885db8ea0d580e378261714a3f",
"833fb7d594568eb4ab8b472853bb6f4ec50... | 1.609 |
chembl:1479053 | CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 | 6b5ebea6501cf7ffbbc7c8ca3da10da3fa956edf42b3dbd17904338cb57da4e3 | [
"CCCCCCC(N)c1ccc(OCCCOc2ccc(C(N)CCCCCC)cc2)cc1",
"c1ccc(-c2cc(NCCCCCCCCNc3cc(-c4ccccc4)nc4ccccc34)c3ccccc3n2)cc1",
"CSc1ccc2ccccc2c1CCNCCCCNCCc1c(SC)ccc2ccccc12",
"Oc1c(C(Nc2ccccn2)c2cccc(Oc3ccccc3)c2)ccc2cccnc12",
"COc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCCCc3ccccc3)c2c1",
"COc1ccc2[nH]c(-c3cc(-c4ccc(NC(... | [
"3dd0cff7b1161063aefc779cc8d4a39d4900917dceeff958465e9766710d6c78",
"a2221fd72a2830a7bd7dd88b84ca0bc70f2065501b066b2174c0a742624bc479",
"d3c4190eaad9f9b12c7afa792dcf55f4c08113cb2e1af0e8536e2566ddab2bc0",
"f89c43b100cb7df2cdcc4d3cf012e21ceb3e6cf3f2779f61208c3f8b47508c64",
"f2c666ad99130cba9376ae627f5f10132c9... | 1.648667 |
chembl:1479053 | CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 | 6b5ebea6501cf7ffbbc7c8ca3da10da3fa956edf42b3dbd17904338cb57da4e3 | [
"O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1",
"Cc1ccc(Nc2cc(C)nn2-c2nc(=O)cc(C)[nH]2)cc1",
"COc1ccc(CCNCCCCNCCc2ccc(OC)c3ccccc23)c2ccccc12",
"Cc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1C",
"COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccc(CN(C)C)cc3)c1)CC2",
"COc1cc2c(cc1CC... | [
"888c9708f33660908760a2d2c930497611e65ed0036b8e2245d2cfaff5c36ffc",
"0c55b4cf7541c22cc07f54d3264508e4b853d7583535d334271544d55dd37720",
"8b1da58e069fc922ac362e452114428466a89d312cd09c37abe4886eb7b8881e",
"2659915708c13094ac58f99487ecf509e522bdade8aedb19d39706e474aa9f40",
"9f84d3d4ea0a68c9d5a6ae41aaed448e657... | 1.648667 |
chembl:1479053 | CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1 | ce048b628958009034c6a95e9b4b21240acc2317e6a9c4ab38f0434a458032a7 | [
"O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1",
"Cc1ccc(Nc2cc(C)nn2-c2nc(=O)cc(C)[nH]2)cc1",
"COc1ccc(CCNCCCCNCCc2ccc(OC)c3ccccc23)c2ccccc12",
"Cc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1C",
"COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccc(CN(C)C)cc3)c1)CC2",
"COc1cc2c(cc1CC... | [
"888c9708f33660908760a2d2c930497611e65ed0036b8e2245d2cfaff5c36ffc",
"0c55b4cf7541c22cc07f54d3264508e4b853d7583535d334271544d55dd37720",
"8b1da58e069fc922ac362e452114428466a89d312cd09c37abe4886eb7b8881e",
"2659915708c13094ac58f99487ecf509e522bdade8aedb19d39706e474aa9f40",
"9f84d3d4ea0a68c9d5a6ae41aaed448e657... | 1.639333 |
chembl:1479053 | CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1 | ce048b628958009034c6a95e9b4b21240acc2317e6a9c4ab38f0434a458032a7 | [
"CCOc1ccccc1CNc1nccc(NCc2ccc(Cl)cc2Cl)n1",
"O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(NCCCN4CCOCC4)c(F)c3)n2)c1)c1c(F)cccc1F",
"CC(Cc1ccc(COc2ccc(CC(CO)NCCc3cccc(Cl)c3)cc2)cc1)NCCc1cccc(Cl)c1",
"c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3",
"O=C(c1ccc([N+](=O)[O-])o1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1"... | [
"c2996e0440d9a85db3308df798b114f093f79eefeaa984bb33cb5d4157b7448b",
"1d69db8a9c39fc05124078452afa11d51420584df20ed0a5a1cb132d489b4fdb",
"22220b7c74f5e2d45991c060239a57c68e548e62970638f250f783dc43a28ce9",
"090b70bd53a2ecd703880b65db1060bdcb0b50798cb53bad1b8cf87b7528f999",
"35fe1a6b5549d9e6f538fe3b4f0102b7856... | 1.639333 |
chembl:1479053 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 | 0ba987d507c0a04338a4209ea11d0e630e65d5abe717157b8df42f7eaaf074bb | [
"CCOc1ccccc1CNc1nccc(NCc2ccc(Cl)cc2Cl)n1",
"O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(NCCCN4CCOCC4)c(F)c3)n2)c1)c1c(F)cccc1F",
"CC(Cc1ccc(COc2ccc(CC(CO)NCCc3cccc(Cl)c3)cc2)cc1)NCCc1cccc(Cl)c1",
"c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3",
"O=C(c1ccc([N+](=O)[O-])o1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1"... | [
"c2996e0440d9a85db3308df798b114f093f79eefeaa984bb33cb5d4157b7448b",
"1d69db8a9c39fc05124078452afa11d51420584df20ed0a5a1cb132d489b4fdb",
"22220b7c74f5e2d45991c060239a57c68e548e62970638f250f783dc43a28ce9",
"090b70bd53a2ecd703880b65db1060bdcb0b50798cb53bad1b8cf87b7528f999",
"35fe1a6b5549d9e6f538fe3b4f0102b7856... | 1.635 |
chembl:1479053 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 | 0ba987d507c0a04338a4209ea11d0e630e65d5abe717157b8df42f7eaaf074bb | [
"CC(Cc1ccc(NC(=O)c2ccc(CNCCc3ccccc3)cc2)cc1)NCCc1cccc(Cl)c1",
"COc1c(CNCCCCCCNCc2c(OC)c(OC)c3ccccc3c2OC)c(OC)c2ccccc2c1OC",
"CSc1ccccc1C(=O)Nc1nc(-c2ccccn2)cs1",
"CC1CCCCN1CCCNc1nc(NCc2ccccc2)c2ccccc2n1",
"Fc1ccc2nc(Nc3nc(-c4ccccn4)cs3)sc2c1",
"COc1cc2ccccc2cc1CCNCCCCNCCc1cc2ccccc2cc1OC",
"COc1ccc2cc(-c... | [
"d42f2f72f05f693d0d3eadf8b65ff48c886931b7c22fb19d2f5da226e1a4fbec",
"fe9d1cc755f110c343b162c6b8af348663f578e15e8ca4d8cd7616df31805c73",
"e239a83943dfbd767207101996d02f7b933ae9e592e5da3280c7c6a7fde800a0",
"4fcc99ca83c9ff1c6c166691656b1ab702095a56c2cbd2aeedc0d06751aadfa7",
"f63d90cc4b37005ddd7de31010252ecd2ba... | 1.635 |
chembl:1479053 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(O)c2Cl | 1f6f3acb07e51fafa07dd84600a4de1f0f97c902ad8ceac0dc8849cb877bdd4e | [
"CC(Cc1ccc(NC(=O)c2ccc(CNCCc3ccccc3)cc2)cc1)NCCc1cccc(Cl)c1",
"COc1c(CNCCCCCCNCc2c(OC)c(OC)c3ccccc3c2OC)c(OC)c2ccccc2c1OC",
"CSc1ccccc1C(=O)Nc1nc(-c2ccccn2)cs1",
"CC1CCCCN1CCCNc1nc(NCc2ccccc2)c2ccccc2n1",
"Fc1ccc2nc(Nc3nc(-c4ccccn4)cs3)sc2c1",
"COc1cc2ccccc2cc1CCNCCCCNCCc1cc2ccccc2cc1OC",
"COc1ccc2cc(-c... | [
"d42f2f72f05f693d0d3eadf8b65ff48c886931b7c22fb19d2f5da226e1a4fbec",
"fe9d1cc755f110c343b162c6b8af348663f578e15e8ca4d8cd7616df31805c73",
"e239a83943dfbd767207101996d02f7b933ae9e592e5da3280c7c6a7fde800a0",
"4fcc99ca83c9ff1c6c166691656b1ab702095a56c2cbd2aeedc0d06751aadfa7",
"f63d90cc4b37005ddd7de31010252ecd2ba... | 1.630667 |
chembl:1479053 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(O)c2Cl | 1f6f3acb07e51fafa07dd84600a4de1f0f97c902ad8ceac0dc8849cb877bdd4e | [
"COc1cc(Nc2ccc3cc(S(=O)(=O)N4CCCCC4C)ccc3n2)cc(OC)c1OC",
"O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(F)c3)C12",
"O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccccc2CNC2Cc3ccccc3C2)c1",
"N=C(N)NN=Cc1c2ccccc2c(Cl)c2cc(Cl)ccc12",
"Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1",
"O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(C(=... | [
"064b6f3ebf275f95b1e54cb89091c5aa1a7824ff8b3b1c06304889f8c741d889",
"cfcd4f7cdba2be4a5e7e740e97d071492371a1c97c0c0ab67b84a6a26ee49ef4",
"745076b4b3f53eaa8266746fc10691b60daae226642d4fa64a02593186fd9d96",
"8209cde73e1feb8b7ec5c844cca01bedbd17ec0c7c2c901ff06f18ffc88c9054",
"297f4588bec2fdc709d14ca59001ef74864... | 1.630667 |
chembl:1479053 | Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3c(c2)OCO3)n1 | ba27413a1f06c383a6db597b89351452b59798c216db2c52feb398e7da429586 | [
"COc1cc(Nc2ccc3cc(S(=O)(=O)N4CCCCC4C)ccc3n2)cc(OC)c1OC",
"O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(F)c3)C12",
"O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccccc2CNC2Cc3ccccc3C2)c1",
"N=C(N)NN=Cc1c2ccccc2c(Cl)c2cc(Cl)ccc12",
"Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1",
"O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(C(=... | [
"064b6f3ebf275f95b1e54cb89091c5aa1a7824ff8b3b1c06304889f8c741d889",
"cfcd4f7cdba2be4a5e7e740e97d071492371a1c97c0c0ab67b84a6a26ee49ef4",
"745076b4b3f53eaa8266746fc10691b60daae226642d4fa64a02593186fd9d96",
"8209cde73e1feb8b7ec5c844cca01bedbd17ec0c7c2c901ff06f18ffc88c9054",
"297f4588bec2fdc709d14ca59001ef74864... | 1.628667 |
chembl:1479053 | Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3c(c2)OCO3)n1 | ba27413a1f06c383a6db597b89351452b59798c216db2c52feb398e7da429586 | [
"O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1",
"Nc1nccc(-c2ccc3c(C=Cc4ccccc4)cnc(N)c3c2)n1",
"Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21",
"O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(Cl)cccc3s2)CC1",
"Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12",
"CN1CCCC(CN2CCN(Cc3ccc(-c4ccc(-c... | [
"8f85982c1e297340a2df5151fe7e09867bbf509415e2eae83bc5b85d1e61a5d5",
"d73dbb374b9a8ceb1791894d826c6834f3b688b5bc93c2cb1df5ad414cdd4187",
"19497b28b6f24a5d2a0a609ae3fba632c4853de74ee116fb6a06d8b1850c67de",
"5fe2020e9366b1f1c82d4a0c87d96c47cf98241df061ee6e7d2ed830f0b67edd",
"a3b04e4bee136f56bd41766d8e478f3d08c... | 1.628667 |
chembl:1479053 | COc1cccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c1 | 7aaa7e61a5c84a73bb06fa7ff33ddcc235285dcf4e0ee675fdca3199b87f085a | [
"O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1",
"Nc1nccc(-c2ccc3c(C=Cc4ccccc4)cnc(N)c3c2)n1",
"Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21",
"O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(Cl)cccc3s2)CC1",
"Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12",
"CN1CCCC(CN2CCN(Cc3ccc(-c4ccc(-c... | [
"8f85982c1e297340a2df5151fe7e09867bbf509415e2eae83bc5b85d1e61a5d5",
"d73dbb374b9a8ceb1791894d826c6834f3b688b5bc93c2cb1df5ad414cdd4187",
"19497b28b6f24a5d2a0a609ae3fba632c4853de74ee116fb6a06d8b1850c67de",
"5fe2020e9366b1f1c82d4a0c87d96c47cf98241df061ee6e7d2ed830f0b67edd",
"a3b04e4bee136f56bd41766d8e478f3d08c... | 1.626333 |
chembl:1479053 | COc1cccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c1 | 7aaa7e61a5c84a73bb06fa7ff33ddcc235285dcf4e0ee675fdca3199b87f085a | [
"OC(CNCC1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21",
"Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1",
"O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1",
"CCOc1cc(CNC(C)C(O)c2ccccc2)cc(Cl)c1OCC",
"Cc1cc(C)cc(Nc2cc(C)nc3nc(C(F)(F)F)nn23)c1",
"CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3O)c(=O)n2C1c1ccc(OC)cc1",
"Cc1cc(... | [
"1dc748bb67784ec202166313e351222e7e48b695ba952982a0f1f94f649919b6",
"43198cd702229fc4ac12ace3d742f5068a87fbd079b46e330eb5daafb6580c56",
"d61dc8b2fa8292477e18fd59d695b899f432b252f740ce3af9de85804d406664",
"1b7cbaf7525d91af5bffa42c14724e9b877ebe7295be8b33e206c5ca9e768747",
"5bce57e9059c35a4c0ad19d203bf67d36f3... | 1.626333 |
chembl:1479053 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(O)c2I | 82d5ded8ae400c2cf38824472c58c237f9b341c1ada31c74e1ff56d064ee7224 | [
"OC(CNCC1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21",
"Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1",
"O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1",
"CCOc1cc(CNC(C)C(O)c2ccccc2)cc(Cl)c1OCC",
"Cc1cc(C)cc(Nc2cc(C)nc3nc(C(F)(F)F)nn23)c1",
"CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3O)c(=O)n2C1c1ccc(OC)cc1",
"Cc1cc(... | [
"1dc748bb67784ec202166313e351222e7e48b695ba952982a0f1f94f649919b6",
"43198cd702229fc4ac12ace3d742f5068a87fbd079b46e330eb5daafb6580c56",
"d61dc8b2fa8292477e18fd59d695b899f432b252f740ce3af9de85804d406664",
"1b7cbaf7525d91af5bffa42c14724e9b877ebe7295be8b33e206c5ca9e768747",
"5bce57e9059c35a4c0ad19d203bf67d36f3... | 1.626 |
chembl:1479053 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(O)c2I | 82d5ded8ae400c2cf38824472c58c237f9b341c1ada31c74e1ff56d064ee7224 | [
"COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1",
"CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1",
"COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1OC",
"COc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1O",
"Cc1ccc(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)cc1",
"Clc1ccc2c(N3CCCC3)ccnc2c1",
"Cc1ccc(C2CC(C(F)(F)F)n3nc... | [
"815bf8a78fe601890a480dc6cfc3dffb7654ed340d2c3c13b6252c24f734260c",
"9a2236ea23dea8341f2a5e3d25990a0c2d8c15346e8fef22e92695b26530b1d1",
"7c332899e1c8e61c62f0eba8142b70b6897a8ce6a590abcaf6cd5c505a08211b",
"32feda6afef574756818af68e437149958b467127379ea1a04c51d7fa177e780",
"cdff1df17377e8e95f53b14941dc00d974c... | 1.626 |
chembl:1479053 | O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1 | 6b35db5141a00fb9ac630da96a7e19a93cdfc522288716fbc9f3e9bfd0fc43e5 | [
"COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1",
"CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1",
"COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1OC",
"COc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1O",
"Cc1ccc(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)cc1",
"Clc1ccc2c(N3CCCC3)ccnc2c1",
"Cc1ccc(C2CC(C(F)(F)F)n3nc... | [
"815bf8a78fe601890a480dc6cfc3dffb7654ed340d2c3c13b6252c24f734260c",
"9a2236ea23dea8341f2a5e3d25990a0c2d8c15346e8fef22e92695b26530b1d1",
"7c332899e1c8e61c62f0eba8142b70b6897a8ce6a590abcaf6cd5c505a08211b",
"32feda6afef574756818af68e437149958b467127379ea1a04c51d7fa177e780",
"cdff1df17377e8e95f53b14941dc00d974c... | 1.625667 |
chembl:1479053 | O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1 | 6b35db5141a00fb9ac630da96a7e19a93cdfc522288716fbc9f3e9bfd0fc43e5 | [
"CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2C1c1cccc(OC)c1OC",
"COc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1",
"CCN(CC)CCNc1ncnc2c1[nH]c1ccc(Cl)cc12",
"CCOC(=O)c1cn(CC)c2cc(N(C)CCc3ccc(OC)c(OC)c3)c(F)cc2c1=O",
"CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCCN(C)C",
"COC(=O)c1ccc(Cl)c2c1C1C=CCC1... | [
"d0bb2a0a8a1288f976086847fbc9abda9f466896e76ad3255db3ee39ac9ae3c6",
"6e0946f4fcd1c2e4d0b0a0c627ccdd8e50f6bc69f3ed99777ca650dd7ed6fb25",
"7fc9abf636a6bb4c00ac15f4deb7de6b3f2c88823bb4700b02593afdf006d5f7",
"43d76181666440db409c54390d1e447f3931dfabcfa00d4cfd5833592c1bdd13",
"7bcfe71a3a327a553f8b3e8c9f2cf7ed511... | 1.625667 |
chembl:1479053 | CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2Cl)CC1 | 3ad14db2616722f3ecf5cfef39441ffba0671175ce7249cb34da5166ec14e661 | [
"CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2C1c1cccc(OC)c1OC",
"COc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1",
"CCN(CC)CCNc1ncnc2c1[nH]c1ccc(Cl)cc12",
"CCOC(=O)c1cn(CC)c2cc(N(C)CCc3ccc(OC)c(OC)c3)c(F)cc2c1=O",
"CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCCN(C)C",
"COC(=O)c1ccc(Cl)c2c1C1C=CCC1... | [
"d0bb2a0a8a1288f976086847fbc9abda9f466896e76ad3255db3ee39ac9ae3c6",
"6e0946f4fcd1c2e4d0b0a0c627ccdd8e50f6bc69f3ed99777ca650dd7ed6fb25",
"7fc9abf636a6bb4c00ac15f4deb7de6b3f2c88823bb4700b02593afdf006d5f7",
"43d76181666440db409c54390d1e447f3931dfabcfa00d4cfd5833592c1bdd13",
"7bcfe71a3a327a553f8b3e8c9f2cf7ed511... | 1.623667 |
chembl:1479053 | CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2Cl)CC1 | 3ad14db2616722f3ecf5cfef39441ffba0671175ce7249cb34da5166ec14e661 | [
"N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1",
"COc1ccc(-c2nc(N3CCN(C(=O)C4CCCCC4)CC3)c3c4c(sc3n2)CCCC4)cc1",
"CCCN(CCC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1",
"CCN(CC)CCNc1ncnc2c1[nH]c1ccc(Br)cc12",
"N=c1c2ccccc2nnn1-c1cccc(C(F)(F)F)c1",
"COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)cc(O)n3C)nnc1-c1cccs1",
... | [
"4a3df737651ea09854453525126194feda96603837b4b86002afed42137ef4a5",
"2ff551341a478014bce053c02d60ba4a0643cbd8253fa2d904bc7b8667a35058",
"5d097a5c1d0e7df3ca197eb2be59e199812b58ad0433e3abf539adce21dcdcb5",
"2c441bd723e17354fb3c1c1cb75ce5ad39210e590a521ead8e281c4245146c66",
"46350c66071f8d44f49d44eec30f27d4df5... | 1.623667 |
chembl:1479053 | CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)c1 | aa8bd82e1717b22ffb676a534de9816414e8441201dfb500d073dd3d21c4de0d | [
"N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1",
"COc1ccc(-c2nc(N3CCN(C(=O)C4CCCCC4)CC3)c3c4c(sc3n2)CCCC4)cc1",
"CCCN(CCC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1",
"CCN(CC)CCNc1ncnc2c1[nH]c1ccc(Br)cc12",
"N=c1c2ccccc2nnn1-c1cccc(C(F)(F)F)c1",
"COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)cc(O)n3C)nnc1-c1cccs1",
... | [
"4a3df737651ea09854453525126194feda96603837b4b86002afed42137ef4a5",
"2ff551341a478014bce053c02d60ba4a0643cbd8253fa2d904bc7b8667a35058",
"5d097a5c1d0e7df3ca197eb2be59e199812b58ad0433e3abf539adce21dcdcb5",
"2c441bd723e17354fb3c1c1cb75ce5ad39210e590a521ead8e281c4245146c66",
"46350c66071f8d44f49d44eec30f27d4df5... | 1.623 |
chembl:1479053 | CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)c1 | aa8bd82e1717b22ffb676a534de9816414e8441201dfb500d073dd3d21c4de0d | [
"COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(OC)c1O",
"COCCNCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21",
"COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(C(C)C)cc1",
"Oc1ccc(Br)cc1CN1CCN(Cc2ccc(Cl)cc2)CC1",
"CCOc1cc2c(cc1OCC)C(c1cc(OC)c(O)cc1Cl)NCC2",
"O=C(NC1CCCCC1)C(c1cccs1)N(CCc1ccccc1)C(=O)c1ccco1",
"CCCCCCO... | [
"484f5177e4ce0d37ba35f2fe51c77a96a654513309a8b0a46b587703961dfc53",
"6d2cb3f553cf9c18e0d5759a11558aa3c8b89375ce968e5b0c0e9a971b1ec125",
"00e3ba4993b3f44213a85ae4725e69598d0432cfb5d43b1f6840f700e39de10a",
"9cd6376dd0234cbb90854a4e2119360bf6342173ab21aa9b637b70b878a0d12e",
"8c71ca7d6ea319fbcfd1e38ad2b1ce0a431... | 1.623 |
chembl:1479053 | Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc(F)c2)n1 | 507bf3b30f415735bc360c325b1e445c97dac95d5b08996cb2e175314f07fcdc | [
"COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(OC)c1O",
"COCCNCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21",
"COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(C(C)C)cc1",
"Oc1ccc(Br)cc1CN1CCN(Cc2ccc(Cl)cc2)CC1",
"CCOc1cc2c(cc1OCC)C(c1cc(OC)c(O)cc1Cl)NCC2",
"O=C(NC1CCCCC1)C(c1cccs1)N(CCc1ccccc1)C(=O)c1ccco1",
"CCCCCCO... | [
"484f5177e4ce0d37ba35f2fe51c77a96a654513309a8b0a46b587703961dfc53",
"6d2cb3f553cf9c18e0d5759a11558aa3c8b89375ce968e5b0c0e9a971b1ec125",
"00e3ba4993b3f44213a85ae4725e69598d0432cfb5d43b1f6840f700e39de10a",
"9cd6376dd0234cbb90854a4e2119360bf6342173ab21aa9b637b70b878a0d12e",
"8c71ca7d6ea319fbcfd1e38ad2b1ce0a431... | 1.623 |
chembl:1479053 | Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc(F)c2)n1 | 507bf3b30f415735bc360c325b1e445c97dac95d5b08996cb2e175314f07fcdc | [
"O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3[nH]2)cc1)c1ccc(Cl)cc1",
"CCCOc1ccc(CCNCCCCNCCc2ccc(OCCC)c3ccccc23)c2ccccc12",
"CN(N=O)C1C(=O)c2ccccc2C(=O)C1=NC1CCCCC1",
"COc1ccc(-c2cn3c(C(=O)Nc4ccccc4Cl)c(-c4ccccc4)c4c3n2CCCC4)cc1",
"CCOC(=O)c1cnc2ccc(OC)cc2c1NCc1ccccc1",
"Cc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)... | [
"1ce193ca2d07d1fb27d39ba2ef156b78892aa9f0d21fdfce59c8ee80a6cee8bd",
"48af0ec22f8edba3eeaf2b92715af498b907e5172ccf94cc2628abc90f54bbe3",
"ce06a48ab1bc35a4123a4c2a7eb55a9fb338be470bfe8adb8ad0fe81128bf817",
"153d2967dfad28359574ff8ad3566e1749734ea35ae49f1d9cf3d6d3a4edacbf",
"70c544130ac83e817db34d9398bc69a60a1... | 1.623 |
chembl:1479053 | Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2)n1 | cc5ab38a37a811076fbefa7580d6cb198c542ec395709fe8ed4f83dc34753df8 | [
"O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3[nH]2)cc1)c1ccc(Cl)cc1",
"CCCOc1ccc(CCNCCCCNCCc2ccc(OCCC)c3ccccc23)c2ccccc12",
"CN(N=O)C1C(=O)c2ccccc2C(=O)C1=NC1CCCCC1",
"COc1ccc(-c2cn3c(C(=O)Nc4ccccc4Cl)c(-c4ccccc4)c4c3n2CCCC4)cc1",
"CCOC(=O)c1cnc2ccc(OC)cc2c1NCc1ccccc1",
"Cc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)... | [
"1ce193ca2d07d1fb27d39ba2ef156b78892aa9f0d21fdfce59c8ee80a6cee8bd",
"48af0ec22f8edba3eeaf2b92715af498b907e5172ccf94cc2628abc90f54bbe3",
"ce06a48ab1bc35a4123a4c2a7eb55a9fb338be470bfe8adb8ad0fe81128bf817",
"153d2967dfad28359574ff8ad3566e1749734ea35ae49f1d9cf3d6d3a4edacbf",
"70c544130ac83e817db34d9398bc69a60a1... | 1.619667 |
chembl:1479053 | Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2)n1 | cc5ab38a37a811076fbefa7580d6cb198c542ec395709fe8ed4f83dc34753df8 | [
"O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccc(Cl)cc1Cl",
"O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1",
"CCOc1ccc(C2N(C)c3ccccc3N2C)cc1",
"COc1ccc2nc(C)cc(Nc3ccccc3O)c2c1",
"CCOc1ccc(CN2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1",
"CC(C)=CCN1CCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1",
"... | [
"0b2c9e0def842fbfd7700002fcabe4ba4d1e54591b8c37a1a33d47e4d478ee9b",
"b836ba829b1eca0b3a7c37be2803db46eed63d1548b54e3c66caa2a6455acec6",
"69391e847fdb7435127a2e23aad5a0aced18178e52790517d9b3055056220546",
"541b30ac9f79b86559a564b892dcea3b14f77e68522c046c99d95627e6516682",
"1ae12d0d493c0bac10bfdb0863429920d80... | 1.619667 |
chembl:1479053 | COc1ccc2ncc(F)c(NC(=O)C3CCC(NCc4cc5c(F)cccc5[nH]4)CC3)c2n1 | 87ed9ea23b13fb5816b7c50b94e292db0d81eb0ae550b872f389569834f42dc5 | [
"O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccc(Cl)cc1Cl",
"O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1",
"CCOc1ccc(C2N(C)c3ccccc3N2C)cc1",
"COc1ccc2nc(C)cc(Nc3ccccc3O)c2c1",
"CCOc1ccc(CN2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1",
"CC(C)=CCN1CCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1",
"... | [
"0b2c9e0def842fbfd7700002fcabe4ba4d1e54591b8c37a1a33d47e4d478ee9b",
"b836ba829b1eca0b3a7c37be2803db46eed63d1548b54e3c66caa2a6455acec6",
"69391e847fdb7435127a2e23aad5a0aced18178e52790517d9b3055056220546",
"541b30ac9f79b86559a564b892dcea3b14f77e68522c046c99d95627e6516682",
"1ae12d0d493c0bac10bfdb0863429920d80... | 1.619333 |
chembl:1479053 | COc1ccc2ncc(F)c(NC(=O)C3CCC(NCc4cc5c(F)cccc5[nH]4)CC3)c2n1 | 87ed9ea23b13fb5816b7c50b94e292db0d81eb0ae550b872f389569834f42dc5 | [
"CCc1c(C)c(=N)c2ccccc2n1C",
"COc1ccc(C=C2SC(=N)N(c3ccccc3OC)C2=O)cc1",
"Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2n1",
"COc1ccc(C(=O)NC(c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1",
"CCN(CC)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21",
"COc1cc(C(=O)ON=C(N)Cc2cccc3ccccc23)cc(OC)c1OC",
"CCCCCCn1ccc2c3c(N)nc(N)nc3ccc... | [
"97ca4d7eebbd0993ce2a822cdead045e89694dcc543d51ec5b6952e420986e23",
"d8d853481c79b95ca7524a06e00b8be6dad5d21758f7d445a36d72c621d3c724",
"06e64064d2fb8a479ad00f4728575df1a5779e4664b2505bc451d6eadc7e1d13",
"8ea5d045cf4f817aac2fce12d97724692d7ed624476e8484961d65c108be0b66",
"1a7359f2338a2ac76298fe8e191303160f1... | 1.619333 |
chembl:1479053 | Cn1ncc2ccc(Nc3nccc(-c4ccc5c(c4)c(N)nn5C)n3)cc21 | 844115fc88f2e7cb331da838a65cef369876591f933616ec44f84e0c099e72b3 | [
"CCc1c(C)c(=N)c2ccccc2n1C",
"COc1ccc(C=C2SC(=N)N(c3ccccc3OC)C2=O)cc1",
"Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2n1",
"COc1ccc(C(=O)NC(c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1",
"CCN(CC)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21",
"COc1cc(C(=O)ON=C(N)Cc2cccc3ccccc23)cc(OC)c1OC",
"CCCCCCn1ccc2c3c(N)nc(N)nc3ccc... | [
"97ca4d7eebbd0993ce2a822cdead045e89694dcc543d51ec5b6952e420986e23",
"d8d853481c79b95ca7524a06e00b8be6dad5d21758f7d445a36d72c621d3c724",
"06e64064d2fb8a479ad00f4728575df1a5779e4664b2505bc451d6eadc7e1d13",
"8ea5d045cf4f817aac2fce12d97724692d7ed624476e8484961d65c108be0b66",
"1a7359f2338a2ac76298fe8e191303160f1... | 1.619333 |
chembl:1479053 | Cn1ncc2ccc(Nc3nccc(-c4ccc5c(c4)c(N)nn5C)n3)cc21 | 844115fc88f2e7cb331da838a65cef369876591f933616ec44f84e0c099e72b3 | [
"Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)nc2n1",
"COc1cccc(C2(C)Nc3ccccc3-c3nc4ccccc4n32)c1",
"CCCCCC(=O)N1c2ccccc2N=C2CC(c3ccc(OC)c(OC)c3)CC(=O)C2C1c1ccc(C(F)(F)F)cc1",
"CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccc(OC)c(OC)c1",
"O=c1nc(C=Cc2ccc(Cl)cc2)oc2ccccc12",
"CC(C)(C)c1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2",
"O=C(Nc1... | [
"84b21eb583bf4bd14f9d369496e19651b4c4d79ad133b0d37868297c6e86350e",
"f17295959ad7ce24906dc255b5413519321ae21b690f15f78684a7c015c591ca",
"f977cfdcfd0a0897bf05c5aeb1c3686fb1edfc12625429bc95aaef50fd09a91c",
"13f7269d03d6256ae7d44f6471a3fe54acd69b2182c438fb1c5db3efa647e535",
"50a05cbe8eb1095a66b41d3f4a4ca07ad4f... | 1.619333 |
chembl:1479053 | COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(F)ccc(F)c5[nH]4)CC3)c2n1 | 172632ef62a42df024a585f8c83510443f9a7cf4d7165d6857abc539d021e928 | [
"Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)nc2n1",
"COc1cccc(C2(C)Nc3ccccc3-c3nc4ccccc4n32)c1",
"CCCCCC(=O)N1c2ccccc2N=C2CC(c3ccc(OC)c(OC)c3)CC(=O)C2C1c1ccc(C(F)(F)F)cc1",
"CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccc(OC)c(OC)c1",
"O=c1nc(C=Cc2ccc(Cl)cc2)oc2ccccc12",
"CC(C)(C)c1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2",
"O=C(Nc1... | [
"84b21eb583bf4bd14f9d369496e19651b4c4d79ad133b0d37868297c6e86350e",
"f17295959ad7ce24906dc255b5413519321ae21b690f15f78684a7c015c591ca",
"f977cfdcfd0a0897bf05c5aeb1c3686fb1edfc12625429bc95aaef50fd09a91c",
"13f7269d03d6256ae7d44f6471a3fe54acd69b2182c438fb1c5db3efa647e535",
"50a05cbe8eb1095a66b41d3f4a4ca07ad4f... | 1.617 |
chembl:1479053 | COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(F)ccc(F)c5[nH]4)CC3)c2n1 | 172632ef62a42df024a585f8c83510443f9a7cf4d7165d6857abc539d021e928 | [
"CCOc1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1",
"CN(C)c1ccc(-c2nc3cc(N)ccc3[nH]2)cc1",
"Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1",
"COc1ccc(C=C2SC(=Nc3ccc(F)cc3)NC2=O)c(OC)c1",
"CC1(c2ccccc2)Nc2ccccc2-c2nc3ccccc3n21",
"CCC1(C)CC(CCNCc2ccccc2O)(c2ccc(C)cc2)CCO1",
"O=c1cc(NC2CCN(CCCc3ccccc3)CC2)c2cc(Cl)ccc2o1"
] | [
"5ffdf47409c6b08f247bce2bee95e1435c0aceab488bf19d92c3f1208d73f8e8",
"8bef420210bf430c1f9da4183987b804e478397d25c17b57621637f9e359e322",
"0d73e704c619b17bca45cb6e5b6a2f672edfc4a0b7aa5ba2d2da73737f28a3a4",
"1a4499ab07b88a711f669bffa67e93d80096f40ae094ca416e6b836f8826ae54",
"ef4134295a95bfed960a9d3210c20ac4aeb... | 1.617 |
chembl:1479053 | CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O | f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9 | [
"CCOc1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1",
"CN(C)c1ccc(-c2nc3cc(N)ccc3[nH]2)cc1",
"Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1",
"COc1ccc(C=C2SC(=Nc3ccc(F)cc3)NC2=O)c(OC)c1",
"CC1(c2ccccc2)Nc2ccccc2-c2nc3ccccc3n21",
"CCC1(C)CC(CCNCc2ccccc2O)(c2ccc(C)cc2)CCO1",
"O=c1cc(NC2CCN(CCCc3ccccc3)CC2)c2cc(Cl)ccc2o1"
] | [
"5ffdf47409c6b08f247bce2bee95e1435c0aceab488bf19d92c3f1208d73f8e8",
"8bef420210bf430c1f9da4183987b804e478397d25c17b57621637f9e359e322",
"0d73e704c619b17bca45cb6e5b6a2f672edfc4a0b7aa5ba2d2da73737f28a3a4",
"1a4499ab07b88a711f669bffa67e93d80096f40ae094ca416e6b836f8826ae54",
"ef4134295a95bfed960a9d3210c20ac4aeb... | 1.617 |
chembl:1479053 | CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O | f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9 | [
"CCOc1ccc(-c2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C)cc1",
"CCOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1",
"O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2Cl)N1",
"CN1C=C(c2ccc3ccccc3n2)C(c2c[nH]c3ccccc23)c2ccccc21",
"CC(C)CCNCC(O)Cn1c2ccccc2c2ccccc21",
"CCN(CC)CCOc1ccc(C(O)(C#CC(O)(c2ccc(OCCN(CC)CC)cc2)c2ccc([N+](=O)[O-])cc2)c... | [
"7b267f2efc1899c272f00989a373a3abe60191007568ebb421c4d2ac10f8fa4e",
"9de08794ae6f057c52a716c9170d2228458a261f8b7614ef41b902c2e9f67cb1",
"e23e059bd589e3afa3740bb9e01e27c906ecef9ea2caff1b9d17e9b07d3cb3bf",
"1a6b74335b784b6ffc57737995465afe4bebeb1f4ac4348354efa3e8bad81e1d",
"10ea4a06512c9e34b488a3532783037793f... | 1.617 |
chembl:1479053 | CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2 | f4156e2211627d78047e0d6a3cf8a0171e99beadbe89ef7c1dc15ea14f2905ae | [
"CCOc1ccc(-c2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C)cc1",
"CCOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1",
"O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2Cl)N1",
"CN1C=C(c2ccc3ccccc3n2)C(c2c[nH]c3ccccc23)c2ccccc21",
"CC(C)CCNCC(O)Cn1c2ccccc2c2ccccc21",
"CCN(CC)CCOc1ccc(C(O)(C#CC(O)(c2ccc(OCCN(CC)CC)cc2)c2ccc([N+](=O)[O-])cc2)c... | [
"7b267f2efc1899c272f00989a373a3abe60191007568ebb421c4d2ac10f8fa4e",
"9de08794ae6f057c52a716c9170d2228458a261f8b7614ef41b902c2e9f67cb1",
"e23e059bd589e3afa3740bb9e01e27c906ecef9ea2caff1b9d17e9b07d3cb3bf",
"1a6b74335b784b6ffc57737995465afe4bebeb1f4ac4348354efa3e8bad81e1d",
"10ea4a06512c9e34b488a3532783037793f... | 1.617 |
chembl:1479053 | CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2 | f4156e2211627d78047e0d6a3cf8a0171e99beadbe89ef7c1dc15ea14f2905ae | [
"COc1ccc(C(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1",
"Cc1ccc(-n2c(O)c3c(c2O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1",
"CC1CCN(Cc2ccc(NC(=O)c3cc4ccc5ccc[nH]c5c4n3)cc2)CC1",
"CCCCNCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
"CCOc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2",
"CCn1nc(-c2ccc(C(=O)OC)cc2)nc2c(=O)n(C)... | [
"f580419c8bbbc19398c5f9e6dceca203f684211f677fc812e2ee30595bdd0d8c",
"ff3a957f71094119722fbc04275291fd2ce22359b36b8a572a85b58cd47af069",
"f0ff6fb14fa18780a6b1ecf43e49de25e7daf1432cc95a2670a1d96ebfd59f9a",
"d7570d0cbbb38c3d9514b591360c0421da3db32ace137a9ebdcf9bc12d7ca0c0",
"4abeff6a1f15c2e4e605315bb870ca7b48c... | 1.617 |
chembl:1479053 | COc1ccc(Cn2ncc3c4c(N)nc(N)nc4ccc32)cc1OC | 03014b51b37050901644495a67209c0f5b4d2d2ce809b5d02aa1361714bca233 | [
"COc1ccc(C(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1",
"Cc1ccc(-n2c(O)c3c(c2O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1",
"CC1CCN(Cc2ccc(NC(=O)c3cc4ccc5ccc[nH]c5c4n3)cc2)CC1",
"CCCCNCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
"CCOc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2",
"CCn1nc(-c2ccc(C(=O)OC)cc2)nc2c(=O)n(C)... | [
"f580419c8bbbc19398c5f9e6dceca203f684211f677fc812e2ee30595bdd0d8c",
"ff3a957f71094119722fbc04275291fd2ce22359b36b8a572a85b58cd47af069",
"f0ff6fb14fa18780a6b1ecf43e49de25e7daf1432cc95a2670a1d96ebfd59f9a",
"d7570d0cbbb38c3d9514b591360c0421da3db32ace137a9ebdcf9bc12d7ca0c0",
"4abeff6a1f15c2e4e605315bb870ca7b48c... | 1.616667 |
chembl:1479053 | COc1ccc(Cn2ncc3c4c(N)nc(N)nc4ccc32)cc1OC | 03014b51b37050901644495a67209c0f5b4d2d2ce809b5d02aa1361714bca233 | [
"Cc1ccnc(NC(c2cccc(OCc3ccccc3)c2)c2ccc3cccnc3c2O)c1",
"CCN(CC)CCNc1ccnc2cc(Cl)ccc12",
"CN(C)c1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1",
"C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H]([C@H](C)O)[C@H](O)[C@H]3O)c21",
"Cc1ccc(C)c(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)c1",
"CCC(C)NCC(O)(c1ccc(Cl)cc1)c1ccc... | [
"767e28d051b276b7721aee9aabf9f2a08a0e46cc6751252cd96e478bcd55db09",
"8aa22971caa3cd7117078f73ea5a1ccf466ba3b8662354822338dfbf8f0ef9c2",
"8443fd00490a4318bb64e278824c76c40545010baf00af48b3b928eb5e781cda",
"1b1bd1aa1a9aaf4c8bd36bf1dbf88d6256a858a50d304ec37a798c998d3c4933",
"42fbe2d6eac3e576fdf1825a9e9ddfaa50e... | 1.616667 |
chembl:1479053 | COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 | 79f55e2bfd810e40257f0a8b6da1a4da9ee8e25ad6a73e805bbbcad173daa1b0 | [
"Cc1ccnc(NC(c2cccc(OCc3ccccc3)c2)c2ccc3cccnc3c2O)c1",
"CCN(CC)CCNc1ccnc2cc(Cl)ccc12",
"CN(C)c1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1",
"C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H]([C@H](C)O)[C@H](O)[C@H]3O)c21",
"Cc1ccc(C)c(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)c1",
"CCC(C)NCC(O)(c1ccc(Cl)cc1)c1ccc... | [
"767e28d051b276b7721aee9aabf9f2a08a0e46cc6751252cd96e478bcd55db09",
"8aa22971caa3cd7117078f73ea5a1ccf466ba3b8662354822338dfbf8f0ef9c2",
"8443fd00490a4318bb64e278824c76c40545010baf00af48b3b928eb5e781cda",
"1b1bd1aa1a9aaf4c8bd36bf1dbf88d6256a858a50d304ec37a798c998d3c4933",
"42fbe2d6eac3e576fdf1825a9e9ddfaa50e... | 1.616333 |
chembl:1479053 | COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 | 79f55e2bfd810e40257f0a8b6da1a4da9ee8e25ad6a73e805bbbcad173daa1b0 | [
"CCC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1",
"COc1ccc(-c2nonc2NC(=O)c2cccc(C)c2)cc1OC",
"O=C(Cc1ccccc1)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12",
"COc1ccc(-c2c(C)nn3c(N)c(C#N)cnc23)cc1OC",
"CC(C)(C)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CSC3)cc1",
"CC(NCc1ccccc1)c1cc(Cl)ccc1O",
"CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1... | [
"e853880be6df2afa6976201f522ae6d3405dc0be550469841ab4d85fee99af62",
"fae52b9e5613da25423a36892140e08b07ccf427bf6d72cee4dfbe64660f30e2",
"5f314f7aa419d0609018a83c3ebe67cb2b7075801f1b6c96b0928a36fd4561fa",
"1582d03caf6f229a70ea67464bc1475af6efd480fccd6f966eba28f8da2cf7bc",
"bb846d68dd908c6b70064ed99716055d23c... | 1.616333 |
chembl:1479053 | CCN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1 | 938b6dd06d5ad73bc9eeff2c16c4edd0604d31de63cb876b5d6db46ff46bfd90 | [
"CCC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1",
"COc1ccc(-c2nonc2NC(=O)c2cccc(C)c2)cc1OC",
"O=C(Cc1ccccc1)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12",
"COc1ccc(-c2c(C)nn3c(N)c(C#N)cnc23)cc1OC",
"CC(C)(C)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CSC3)cc1",
"CC(NCc1ccccc1)c1cc(Cl)ccc1O",
"CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1... | [
"e853880be6df2afa6976201f522ae6d3405dc0be550469841ab4d85fee99af62",
"fae52b9e5613da25423a36892140e08b07ccf427bf6d72cee4dfbe64660f30e2",
"5f314f7aa419d0609018a83c3ebe67cb2b7075801f1b6c96b0928a36fd4561fa",
"1582d03caf6f229a70ea67464bc1475af6efd480fccd6f966eba28f8da2cf7bc",
"bb846d68dd908c6b70064ed99716055d23c... | 1.612667 |
chembl:1479053 | CCN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1 | 938b6dd06d5ad73bc9eeff2c16c4edd0604d31de63cb876b5d6db46ff46bfd90 | [
"CCOc1cc2c(cc1OCC)C(c1cc(Cl)ccc1O)NCC2",
"O=C(Nc1ccccc1O)c1ccc(-c2ccc(Cl)cc2Cl)o1",
"Oc1ccc(-c2nc(-c3ccc4oc5ccc(-c6[nH]c(-c7ccc(O)cc7)nc6-c6ccccc6)cc5c4c3)c(-c3ccccc3)[nH]2)cc1",
"CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(OC)c2O)CC1",
"CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21",
"CCCN(CCC)CC(O)COc1cccc... | [
"9ea6c0caf8cba039de910d71dd2d1351c85bea7c6318a4aa34ac6149ab6019b8",
"425b5b1cc1adae6bdd6f5cc03d282a3c44d4263971b2183b5e8f44da02b621bb",
"e8cb1a5791b709cdefd312900b4b8f0bff7490012452ac6d3411889313673653",
"d3127ae5ae8dbfec0d89ace4bf32d4fa843333f7280dd59d3810fad29c54fe2d",
"1a7b2a09423b3ed5535496fdc2c537dcdae... | 1.612667 |
chembl:1479053 | CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccnc4C(N)=O)n3)cc2)CC1 | 0e550ce677f1a34b58ce8f66af10b2a3408843289c31a96acafbf740a0e4c32d | [
"CCOc1cc2c(cc1OCC)C(c1cc(Cl)ccc1O)NCC2",
"O=C(Nc1ccccc1O)c1ccc(-c2ccc(Cl)cc2Cl)o1",
"Oc1ccc(-c2nc(-c3ccc4oc5ccc(-c6[nH]c(-c7ccc(O)cc7)nc6-c6ccccc6)cc5c4c3)c(-c3ccccc3)[nH]2)cc1",
"CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(OC)c2O)CC1",
"CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21",
"CCCN(CCC)CC(O)COc1cccc... | [
"9ea6c0caf8cba039de910d71dd2d1351c85bea7c6318a4aa34ac6149ab6019b8",
"425b5b1cc1adae6bdd6f5cc03d282a3c44d4263971b2183b5e8f44da02b621bb",
"e8cb1a5791b709cdefd312900b4b8f0bff7490012452ac6d3411889313673653",
"d3127ae5ae8dbfec0d89ace4bf32d4fa843333f7280dd59d3810fad29c54fe2d",
"1a7b2a09423b3ed5535496fdc2c537dcdae... | 1.61 |
chembl:1479053 | CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccnc4C(N)=O)n3)cc2)CC1 | 0e550ce677f1a34b58ce8f66af10b2a3408843289c31a96acafbf740a0e4c32d | [
"Cc1cc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)no1",
"COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4",
"CCc1ccc(CNCC(O)c2ccccc2)cc1",
"COc1ccc2nc(C)cc(Nc3ccc(Cl)cc3)c2c1",
"CCCCNc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1",
"CC(C)CNC(=O)c1c(N)n(CCc2ccccc2F)c2nc3ccccc3nc12",
"Oc1ccc2ccccc... | [
"ef66a37ebfbb4f09a4019af1f8ddeb3a2b62157d8091f178c535f8c76205d95e",
"c2b4eac6bdcc4471946b94359eba415a7523c54adbff2c6e3f805d7f037a2555",
"a9e4aecfae48fabcbc7aa53ad3f4c48bfb88441fe741e0c83b94862efa626e5a",
"409cc587eb2c109b92190b82ea0c7b397978dbaa69c6680002043533374b0e63",
"6538db5a1ccc21e34324a2c9acd043f9242... | 1.61 |
chembl:1479053 | COc1ccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)cc1N1CCN(C)CC1 | 7da98dae6bafa6f835b1d83ed22bd42ebd6e28016fdfd3299ffe99fb54c12081 | [
"Cc1cc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)no1",
"COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4",
"CCc1ccc(CNCC(O)c2ccccc2)cc1",
"COc1ccc2nc(C)cc(Nc3ccc(Cl)cc3)c2c1",
"CCCCNc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1",
"CC(C)CNC(=O)c1c(N)n(CCc2ccccc2F)c2nc3ccccc3nc12",
"Oc1ccc2ccccc... | [
"ef66a37ebfbb4f09a4019af1f8ddeb3a2b62157d8091f178c535f8c76205d95e",
"c2b4eac6bdcc4471946b94359eba415a7523c54adbff2c6e3f805d7f037a2555",
"a9e4aecfae48fabcbc7aa53ad3f4c48bfb88441fe741e0c83b94862efa626e5a",
"409cc587eb2c109b92190b82ea0c7b397978dbaa69c6680002043533374b0e63",
"6538db5a1ccc21e34324a2c9acd043f9242... | 1.609667 |
chembl:1479053 | COc1ccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)cc1N1CCN(C)CC1 | 7da98dae6bafa6f835b1d83ed22bd42ebd6e28016fdfd3299ffe99fb54c12081 | [
"COc1ccccc1CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O",
"Fc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1",
"O=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1",
"Cc1ccc2nc(C)cc(Nc3cccc(C(F)(F)F)c3)c2c1",
"Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl",
"Cc1sc2ncnc(Sc3nc4ccccc4[nH]3)c2c1C",
"O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1"
] | [
"67de84f081e4a63d84eef3f171291c35baa8370d4e151f1604f894edb8862a94",
"d312aed2f374bd52d554647d1c4d046e30278bd38bede7f9450dac85cb1852b2",
"5bee4a8a6f81725155b79c4fa8bc4f2d9c35a9290e94159a3884378935a260ae",
"ab4fc3e1fa23c77d6e4001e57f4dbf4fed48a218363996540cad3880279cc8ff",
"095ed46107fc3e485bfb29d230efd524eb3... | 1.609667 |
chembl:1479053 | Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)nc3cc[nH]c(=O)c23)c1 | 4b4f5425c729472e1030493390394936ee55be8b34b91a5707150467d239f4fb | [
"COc1ccccc1CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O",
"Fc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1",
"O=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1",
"Cc1ccc2nc(C)cc(Nc3cccc(C(F)(F)F)c3)c2c1",
"Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl",
"Cc1sc2ncnc(Sc3nc4ccccc4[nH]3)c2c1C",
"O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1"
] | [
"67de84f081e4a63d84eef3f171291c35baa8370d4e151f1604f894edb8862a94",
"d312aed2f374bd52d554647d1c4d046e30278bd38bede7f9450dac85cb1852b2",
"5bee4a8a6f81725155b79c4fa8bc4f2d9c35a9290e94159a3884378935a260ae",
"ab4fc3e1fa23c77d6e4001e57f4dbf4fed48a218363996540cad3880279cc8ff",
"095ed46107fc3e485bfb29d230efd524eb3... | 1.609333 |
chembl:1479053 | Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)nc3cc[nH]c(=O)c23)c1 | 4b4f5425c729472e1030493390394936ee55be8b34b91a5707150467d239f4fb | [
"COc1ccc(CCN2CCC(CN(C)Cc3cnn(-c4ccccc4)c3)CC2)cc1",
"CC(=O)c1sc(NC(=O)Nc2ccc(C)cc2C)nc1C",
"COc1ccc2c(=O)cc(C(Cl)(Cl)Cl)oc2c1",
"CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1",
"CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3n2)CC1",
"COc1ccc(N2CCN(C(CNC(=O)CC(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1",
"N=c1n(CCN2CCCCC2)c2cccc... | [
"69c3de97f73892e5f4527200f06294849bb462030391d53776effe41286ea11c",
"61498bcbd7216efb28bcc6e42de2dfdb6f3e64db8728ab32be3b8f3a1a97a31b",
"75513b2dc60b7e39611c12e087e8549e3509a91603f1ae67478895796ca77b6c",
"349ac119b1baf91f595f7c3e6df5b121c25e831bf8a9eae154b0616092e720fd",
"acdc545f020e81416eeee2246448b3a7ddc... | 1.609333 |
chembl:1479053 | O=C(NCCc1cccc(Cl)c1Cl)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 | 916433e18fe5801e88dfa74f29288befcda6f439cb814d9875d9575f0a7d2330 | [
"COc1ccc(CCN2CCC(CN(C)Cc3cnn(-c4ccccc4)c3)CC2)cc1",
"CC(=O)c1sc(NC(=O)Nc2ccc(C)cc2C)nc1C",
"COc1ccc2c(=O)cc(C(Cl)(Cl)Cl)oc2c1",
"CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1",
"CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3n2)CC1",
"COc1ccc(N2CCN(C(CNC(=O)CC(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1",
"N=c1n(CCN2CCCCC2)c2cccc... | [
"69c3de97f73892e5f4527200f06294849bb462030391d53776effe41286ea11c",
"61498bcbd7216efb28bcc6e42de2dfdb6f3e64db8728ab32be3b8f3a1a97a31b",
"75513b2dc60b7e39611c12e087e8549e3509a91603f1ae67478895796ca77b6c",
"349ac119b1baf91f595f7c3e6df5b121c25e831bf8a9eae154b0616092e720fd",
"acdc545f020e81416eeee2246448b3a7ddc... | 1.608333 |
chembl:1479053 | O=C(NCCc1cccc(Cl)c1Cl)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 | 916433e18fe5801e88dfa74f29288befcda6f439cb814d9875d9575f0a7d2330 | [
"C=C(C)CCC(C)N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1",
"COc1ccc(C2=C(c3ccc(OC)cc3)C3(c4ccccc4)C(=O)C2(c2ccccc2)c2c3c(O)n(-c3ccc(C)cc3)c2O)cc1",
"Cc1ccc(F)cc1NC(=O)c1cc(Cl)ccc1Nc1ccccc1",
"CCOc1ccc(-c2nonc2NC(=O)c2cccc(C)c2)cc1OCC",
"CN(C)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1",
"COc1ccc(CNC2CCN(c3ccc(NC(=O)c4cccc(Cl... | [
"0aa16c4be11dd00e88ed3af3ea918be195abd3d25b39d0f7000c615b09bdac1e",
"043f95c369d7c8d6908665803bcd82bbb41a1d24316cd60760d880b0d0b7b344",
"f35409a0947d98b956e6b81faee9c00d26f02766a74d6ff06d190fba04b0437e",
"f833262ab1b13e532b1a22c829978c230f8e48bc0d7e5bea5791208e58c6cb41",
"b7a98785dd82cd0a904258ae8269d5dbbd1... | 1.608333 |
chembl:1479053 | Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccn2)n1 | 0d81f2da42b55074ef600727e4345b58c42f3f4ed41e22dea6b80e4e34963b4b | [
"C=C(C)CCC(C)N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1",
"COc1ccc(C2=C(c3ccc(OC)cc3)C3(c4ccccc4)C(=O)C2(c2ccccc2)c2c3c(O)n(-c3ccc(C)cc3)c2O)cc1",
"Cc1ccc(F)cc1NC(=O)c1cc(Cl)ccc1Nc1ccccc1",
"CCOc1ccc(-c2nonc2NC(=O)c2cccc(C)c2)cc1OCC",
"CN(C)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1",
"COc1ccc(CNC2CCN(c3ccc(NC(=O)c4cccc(Cl... | [
"0aa16c4be11dd00e88ed3af3ea918be195abd3d25b39d0f7000c615b09bdac1e",
"043f95c369d7c8d6908665803bcd82bbb41a1d24316cd60760d880b0d0b7b344",
"f35409a0947d98b956e6b81faee9c00d26f02766a74d6ff06d190fba04b0437e",
"f833262ab1b13e532b1a22c829978c230f8e48bc0d7e5bea5791208e58c6cb41",
"b7a98785dd82cd0a904258ae8269d5dbbd1... | 1.608333 |
chembl:1479053 | Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccn2)n1 | 0d81f2da42b55074ef600727e4345b58c42f3f4ed41e22dea6b80e4e34963b4b | [
"COc1cccc(C=Cc2nc(=O)c3ccccc3o2)c1OC",
"c1ccc2c(CNCCCCCCNCc3c(OCC4CC4)ccc4ccccc34)c(OCC3CC3)ccc2c1",
"CN1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1",
"COc1cc2cc(C(=O)Nc3ccccc3)c(N)nc2cc1OC",
"Cc1ccc(Nc2nc(-c3ccccn3)cs2)cc1",
"COc1cccc(O)c1CN1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1",
"O=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1"
] | [
"8a557b10b83dae08ee7cbce355a0d3c1ed93221c26d8dae49b48b553fea66a92",
"178656919bdea52351fb933846b510cab187800d1149767af04ca4c8be5f8894",
"2260572aaf96f2890fdb74c269cedacb615024e60c20172a5a4025d123253856",
"6afcfc1190ab28ba03f793f107f80f3c20efb8e3c0c869726b0fddb3425cf018",
"5ae378fc257c48f9f788f88b274c95c37c0... | 1.608333 |
chembl:1479053 | CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1 | 927b77efdb167a065cef107e57bf301dc66795b627bef1d18c21dc9d0a499d6f | [
"COc1cccc(C=Cc2nc(=O)c3ccccc3o2)c1OC",
"c1ccc2c(CNCCCCCCNCc3c(OCC4CC4)ccc4ccccc34)c(OCC3CC3)ccc2c1",
"CN1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1",
"COc1cc2cc(C(=O)Nc3ccccc3)c(N)nc2cc1OC",
"Cc1ccc(Nc2nc(-c3ccccn3)cs2)cc1",
"COc1cccc(O)c1CN1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1",
"O=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1"
] | [
"8a557b10b83dae08ee7cbce355a0d3c1ed93221c26d8dae49b48b553fea66a92",
"178656919bdea52351fb933846b510cab187800d1149767af04ca4c8be5f8894",
"2260572aaf96f2890fdb74c269cedacb615024e60c20172a5a4025d123253856",
"6afcfc1190ab28ba03f793f107f80f3c20efb8e3c0c869726b0fddb3425cf018",
"5ae378fc257c48f9f788f88b274c95c37c0... | 1.607667 |
chembl:1479053 | CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1 | 927b77efdb167a065cef107e57bf301dc66795b627bef1d18c21dc9d0a499d6f | [
"O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccccc1",
"COc1ccccc1CNC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1",
"Cc1ccc(N2C3c4ccccc4N(S(=O)(=O)c4ccc(C)cc4)C2c2ccccc2N3S(=O)(=O)c2ccc(C)cc2)cc1",
"COc1ccccc1N=C1C(=O)c2ccccc2C(=O)C1N1CCCCC1",
"O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1",
"O=C1c2ccccc2C2=Nc3ccccc3SC(c3... | [
"d1b45a0b83bdf08887dee61be94dcf7a4b584076d9bd3cee7114c117f8d798ee",
"d68095a0d20e44018d2207a3a14cb2a96640421c6a5fcad109d540532f928d80",
"f67c05271f8d8c2e65f518c520d2116ff4e4ec8568e631582e7dfcfe32380ac4",
"1cce7d2fc1454f53e221076fdd5f35c4e43a904ddeb09bdb271e4ae648c9724d",
"a068ba2e84180fc792a089c47ef023b06ba... | 1.607667 |
chembl:1479053 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(OC)c2Br | 17ef5ab2eda0fc28ecd307239e5024b075e8ba3a58fbdae5bad93ad1082e81ab | [
"O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccccc1",
"COc1ccccc1CNC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1",
"Cc1ccc(N2C3c4ccccc4N(S(=O)(=O)c4ccc(C)cc4)C2c2ccccc2N3S(=O)(=O)c2ccc(C)cc2)cc1",
"COc1ccccc1N=C1C(=O)c2ccccc2C(=O)C1N1CCCCC1",
"O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1",
"O=C1c2ccccc2C2=Nc3ccccc3SC(c3... | [
"d1b45a0b83bdf08887dee61be94dcf7a4b584076d9bd3cee7114c117f8d798ee",
"d68095a0d20e44018d2207a3a14cb2a96640421c6a5fcad109d540532f928d80",
"f67c05271f8d8c2e65f518c520d2116ff4e4ec8568e631582e7dfcfe32380ac4",
"1cce7d2fc1454f53e221076fdd5f35c4e43a904ddeb09bdb271e4ae648c9724d",
"a068ba2e84180fc792a089c47ef023b06ba... | 1.607667 |
chembl:1479053 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(OC)c2Br | 17ef5ab2eda0fc28ecd307239e5024b075e8ba3a58fbdae5bad93ad1082e81ab | [
"CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12",
"Clc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1",
"CC(Oc1ccc(NC(=O)c2cccs2)cc1)C(=O)c1ccc(Cl)cc1",
"CCCCCCC(N)c1ccc(OCCCOc2ccc(C(N)CCCCCC)cc2)cc1",
"c1ccc(-c2cc(NCCCCCCCCNc3cc(-c4ccccc4)nc4ccccc34)c3ccccc3n2)cc1",
"CSc1ccc2ccccc2c1CCNCCCCNCCc1c(SC)ccc2ccccc12"... | [
"9ca3ef33fd6f2d11d3d6faa703008ace31c8fb441436629aa13dfa117f18b553",
"3c77cf9c33c4d4a8d4bb3e2d2ccd73a90d1ada0f57232d333fa4f029c2763b22",
"81dda2b07d5e22ddc325fad18b781c2282b2fbec9cbbd7f351e328df82cab374",
"3dd0cff7b1161063aefc779cc8d4a39d4900917dceeff958465e9766710d6c78",
"a2221fd72a2830a7bd7dd88b84ca0bc70f2... | 1.607667 |
chembl:1479053 | CCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2 | 146dd17dc101c3602eedea5a32560d742186ff2bcbe0400cd333ff6c929e4208 | [
"CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12",
"Clc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1",
"CC(Oc1ccc(NC(=O)c2cccs2)cc1)C(=O)c1ccc(Cl)cc1",
"CCCCCCC(N)c1ccc(OCCCOc2ccc(C(N)CCCCCC)cc2)cc1",
"c1ccc(-c2cc(NCCCCCCCCNc3cc(-c4ccccc4)nc4ccccc34)c3ccccc3n2)cc1",
"CSc1ccc2ccccc2c1CCNCCCCNCCc1c(SC)ccc2ccccc12"... | [
"9ca3ef33fd6f2d11d3d6faa703008ace31c8fb441436629aa13dfa117f18b553",
"3c77cf9c33c4d4a8d4bb3e2d2ccd73a90d1ada0f57232d333fa4f029c2763b22",
"81dda2b07d5e22ddc325fad18b781c2282b2fbec9cbbd7f351e328df82cab374",
"3dd0cff7b1161063aefc779cc8d4a39d4900917dceeff958465e9766710d6c78",
"a2221fd72a2830a7bd7dd88b84ca0bc70f2... | 1.607333 |
chembl:1479053 | CCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2 | 146dd17dc101c3602eedea5a32560d742186ff2bcbe0400cd333ff6c929e4208 | [
"COc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCCCc3ccccc3)c2c1",
"COc1ccc2[nH]c(-c3cc(-c4ccc(NC(=O)CN5CCOCC5)cc4)cnc3N)nc2c1",
"CCCn1cnc2cc(C(=O)Nc3ccc(-c4cccc(CN(C)C)c4)cc3)ccc2c1=O",
"O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1",
"Cc1ccc(Nc2cc(C)nn2-c2nc(=O)cc(C)[nH]2)cc1",
"COc1ccc... | [
"f2c666ad99130cba9376ae627f5f10132c9c77c0ad08d5e0c967efe820b90727",
"57758d7c8b0669e21618ddc14056620837d1fd1bf319d94d4c0c893bf276cd12",
"a004ddcbd172a27278babbaa04d1613b7bf33ed4f14f0589b75425f639b71ad3",
"888c9708f33660908760a2d2c930497611e65ed0036b8e2245d2cfaff5c36ffc",
"0c55b4cf7541c22cc07f54d3264508e4b85... | 1.607333 |
chembl:1479053 | Cc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1 | fd560677f8f1fbcff08a74ca5e6b7c326248f054d93b3043a9f1bf5d050e0579 | [
"COc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCCCc3ccccc3)c2c1",
"COc1ccc2[nH]c(-c3cc(-c4ccc(NC(=O)CN5CCOCC5)cc4)cnc3N)nc2c1",
"CCCn1cnc2cc(C(=O)Nc3ccc(-c4cccc(CN(C)C)c4)cc3)ccc2c1=O",
"O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1",
"Cc1ccc(Nc2cc(C)nn2-c2nc(=O)cc(C)[nH]2)cc1",
"COc1ccc... | [
"f2c666ad99130cba9376ae627f5f10132c9c77c0ad08d5e0c967efe820b90727",
"57758d7c8b0669e21618ddc14056620837d1fd1bf319d94d4c0c893bf276cd12",
"a004ddcbd172a27278babbaa04d1613b7bf33ed4f14f0589b75425f639b71ad3",
"888c9708f33660908760a2d2c930497611e65ed0036b8e2245d2cfaff5c36ffc",
"0c55b4cf7541c22cc07f54d3264508e4b85... | 1.607 |
chembl:1479053 | Cc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1 | fd560677f8f1fbcff08a74ca5e6b7c326248f054d93b3043a9f1bf5d050e0579 | [
"COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccc(CN(C)C)cc3)c1)CC2",
"COc1cc2c(cc1CCNCCCCNCCc1cc3c(cc1OC)CCCC3)CCCC2",
"CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12",
"CCOc1ccccc1CNc1nccc(NCc2ccc(Cl)cc2Cl)n1",
"O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(NCCCN4CCOCC4)c(F)c3)n2)c1)c1c(F)cccc1F",
"... | [
"9f84d3d4ea0a68c9d5a6ae41aaed448e657196e03b88407ab6094c449b6d6f47",
"95b55e8024f8b368b3545e835de1a2f3182fc9bb9ed34110d35fdacf22a357ce",
"c03d42335ed18b893f1f7d82fa28d700e4d1f958d1a5fe35ed5dee0315f60a9f",
"c2996e0440d9a85db3308df798b114f093f79eefeaa984bb33cb5d4157b7448b",
"1d69db8a9c39fc05124078452afa11d5142... | 1.607 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.