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:1577525 | NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc4c[nH]nc4c3)c2)c1 | 417e3f6b83925b17785e294f92600fc7963a161fe3b4f3a82fe7d53912e9948c | [
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnn3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccs4)cc3)c2)c1",
"CN(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1",
"CC(C)(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccccn3)c2)c1"... | [
"a18e367a0f9a83e142b8107ec567c4c509f267a9d8d3e05cddf9aa375d41e752",
"19c9ac7b0846d504a6b1aeafab899955dc1795fc7f1ee53bc7c5e1e49359608a",
"4d3e64316b7c49dd4838e6f43424658307929abe190648939913f5f15cae1435",
"8bb06b5d8a27d45c9e240ed79956fe76b8bea08cd6709230fea2fb9609968f9a",
"ff6dd5c576c2d19ccb98c7479aebb99e321... | 1.619 |
chembl:1577525 | NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc4c[nH]nc4c3)c2)c1 | 417e3f6b83925b17785e294f92600fc7963a161fe3b4f3a82fe7d53912e9948c | [
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccncn3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccc4)cc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccc(F)c3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(C(=O)O)cc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4... | [
"7aa85ecf8d040508d4011943185f79f26cb085cec3d0aa63e28f090fc0df4805",
"f1bfa301114b9817ec1fe6d8900aa2081d1823dda88f1f56296290f519c4c15f",
"0d5a2891a481b7fb550dfc938d584de4d247ec967dfeefdcfada12346d088111",
"34f0cfaca0f1781772521fb74ba9d79bbd861d4a8cf4f78ad414fc16de50e419",
"7db292a838ca0f47d029375cbcdf7280617... | 1.619 |
chembl:1577525 | CC(=O)Nc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1 | 81f18610ff80e447aceffffd01148c06c8e8c8af3825f1d98d199eb127546ef2 | [
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccncn3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccc4)cc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccc(F)c3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(C(=O)O)cc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4... | [
"7aa85ecf8d040508d4011943185f79f26cb085cec3d0aa63e28f090fc0df4805",
"f1bfa301114b9817ec1fe6d8900aa2081d1823dda88f1f56296290f519c4c15f",
"0d5a2891a481b7fb550dfc938d584de4d247ec967dfeefdcfada12346d088111",
"34f0cfaca0f1781772521fb74ba9d79bbd861d4a8cf4f78ad414fc16de50e419",
"7db292a838ca0f47d029375cbcdf7280617... | 1.614 |
chembl:1577525 | CC(=O)Nc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1 | 81f18610ff80e447aceffffd01148c06c8e8c8af3825f1d98d199eb127546ef2 | [
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(C4CCCCC4)cc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccs4)nc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccc4ccccc34)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)CCc3ccccc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3cnccn3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)C3=CCCCC3)c2)c1",
... | [
"6397819ba2a1ed475e58fb58a0145cecb2c141febb0b53e047fd2bc529eabab1",
"7120454195be410b9929e8e506ba38bc4ccedf7a48f3b5fb61faa5f839c3c65b",
"5aa698ae59cee521abc97c0be42db2c08a3122c79fc3c4b705e0dc916f0c2844",
"bb121454bcc3324a3a397c12bc55e9f8d6c1f369e7dd0effd78154f8d6bcf5ab",
"75343baad2cbce49bcdbf7ecd5261fbebc9... | 1.614 |
chembl:1577525 | NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1 | a0a028b76575feb357449a664580ceb72cdf0f5110a99687c369c84d27d1477e | [
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(C4CCCCC4)cc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccs4)nc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccc4ccccc34)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)CCc3ccccc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3cnccn3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)C3=CCCCC3)c2)c1",
... | [
"6397819ba2a1ed475e58fb58a0145cecb2c141febb0b53e047fd2bc529eabab1",
"7120454195be410b9929e8e506ba38bc4ccedf7a48f3b5fb61faa5f839c3c65b",
"5aa698ae59cee521abc97c0be42db2c08a3122c79fc3c4b705e0dc916f0c2844",
"bb121454bcc3324a3a397c12bc55e9f8d6c1f369e7dd0effd78154f8d6bcf5ab",
"75343baad2cbce49bcdbf7ecd5261fbebc9... | 1.608667 |
chembl:1577525 | NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1 | a0a028b76575feb357449a664580ceb72cdf0f5110a99687c369c84d27d1477e | [
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccccc3F)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)Cc3ccccc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccn4)nc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)C34CC5CC(CC(C5... | [
"a6bb58263815a0afc12566abbea34328f3b2a624a233632997609186dcb2c360",
"ca8703bcfa937bd29601fcfc857b17450887d2a6e56976233993d609b013dd8a",
"ca06eacd9c7f640385e1f66df03fbcab2472f9c2beb75cf02ea7089f6f362626",
"b856fb5c4254ab517dd57cf79fca7fea9bd986a6fc9a160d0dce0d5923513152",
"64f72e43a48643d329e3b2551029b6ed2cd... | 1.608667 |
chembl:1577590 | O=c1[nH]c2ccccc2cc1O | 000d1a787a4a48b1f11384390d4bda21c57d5dc135e614399d7ef4d4ea4f9815 | [
"Cc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(Cl)nc2[nH]c1=O",
"Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2cc(C(F)(F)F)cnc2[nH]c1=O",
"O=c1[nH]c2cc(Br)cnc2[nH]c1=O",
"O=c1[nH]c2ccccc2[nH]c1=O",
"COc1ccnc2[nH]c(=O)c(=O)[nH]c12"
] | [
"bd67efba92cf10c482245c0dbdc5f2b5eb7517ca5a8d05ad0fa1472a93015ae2",
"622618dd1f12af8234aab88b6521e5c124570ce2e2a27cdd507299cccb4605da",
"d210835e6bcc5a81c7f1cd54869a235589af42533fc31024188b10370776712a",
"560cc30c1adad4ed7adb34c5315d0d310c1aea710891ea73da2f27e7041e2d23",
"1cd7285e974c092ee9ee5ddbe42385f9f20... | 1.641667 |
chembl:1577590 | O=c1[nH]c2ccccc2cc1O | 000d1a787a4a48b1f11384390d4bda21c57d5dc135e614399d7ef4d4ea4f9815 | [
"CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(OCc3ccccc3)nc2[nH]c1=O",
"COC(=O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=C(O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2nccc(OCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(Oc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(OCCCc3ccccc3)c2[nH]c1=O"
] | [
"805501e29643c0b6e5b04b053a8d701d567c2bf3d1cb35cc82674b235688a2be",
"8173622aa45c968d2d68d769ab25fda50a55fd9e75436fc4455625d446ce997b",
"5558d33f8d5f2e23407ea45d5227c2963e7a55fd67927be079e22d816a4ff0f1",
"e63001cd276da5c54e26eec7047e8ccbd0a96384b029f3737f24c8301d303feb",
"85383e0ded17b9e3760b498659492f30535... | 1.641667 |
chembl:1577590 | Cc1c(F)cnc2[nH]c(=O)c(=O)[nH]c12 | c53f7a0fba17bb0319a8c1d3472fc0dff25d2de47ee48ec4cc50b5a4d0e59c11 | [
"CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(OCc3ccccc3)nc2[nH]c1=O",
"COC(=O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=C(O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2nccc(OCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(Oc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(OCCCc3ccccc3)c2[nH]c1=O"
] | [
"805501e29643c0b6e5b04b053a8d701d567c2bf3d1cb35cc82674b235688a2be",
"8173622aa45c968d2d68d769ab25fda50a55fd9e75436fc4455625d446ce997b",
"5558d33f8d5f2e23407ea45d5227c2963e7a55fd67927be079e22d816a4ff0f1",
"e63001cd276da5c54e26eec7047e8ccbd0a96384b029f3737f24c8301d303feb",
"85383e0ded17b9e3760b498659492f30535... | 1.635667 |
chembl:1577590 | Cc1c(F)cnc2[nH]c(=O)c(=O)[nH]c12 | c53f7a0fba17bb0319a8c1d3472fc0dff25d2de47ee48ec4cc50b5a4d0e59c11 | [
"O=c1[nH]c2ccc(OCCc3ccccc3)nc2[nH]c1=O",
"COc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"CC(C)Oc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"O=c1[nH]c2nccc(OCCc3ccccc3)c2[nH]c1=O",
"CCOc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"Cc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(Cl)nc2[nH]c1=O"
] | [
"049f109220f01dccaccee4e42de935f4451b2f8aba47c5c35c06e8b40b6bab97",
"b14246372a35db0cae6fcdf12ececd231e1c9dc720f33adb34046e8dfa7d935b",
"f2c71d96896178e2f4cc09b336406e665f097dc1ecbdb00fda1652a48516c52a",
"469f4e112fe16a5e89b6df86f7da41e66882143c464a7faf3cba9a556bc878e6",
"b2b590be1095cf8524d803bbd656f39c4a5... | 1.635667 |
chembl:1577590 | O=c1[nH]c2nccc(Cl)c2[nH]c1=O | caf9506beac96e96fc78e40a5a0e73fd7e63bfb214c8da8fc49cd519a898471a | [
"O=c1[nH]c2ccc(OCCc3ccccc3)nc2[nH]c1=O",
"COc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"CC(C)Oc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"O=c1[nH]c2nccc(OCCc3ccccc3)c2[nH]c1=O",
"CCOc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"Cc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(Cl)nc2[nH]c1=O"
] | [
"049f109220f01dccaccee4e42de935f4451b2f8aba47c5c35c06e8b40b6bab97",
"b14246372a35db0cae6fcdf12ececd231e1c9dc720f33adb34046e8dfa7d935b",
"f2c71d96896178e2f4cc09b336406e665f097dc1ecbdb00fda1652a48516c52a",
"469f4e112fe16a5e89b6df86f7da41e66882143c464a7faf3cba9a556bc878e6",
"b2b590be1095cf8524d803bbd656f39c4a5... | 1.633333 |
chembl:1577590 | O=c1[nH]c2nccc(Cl)c2[nH]c1=O | caf9506beac96e96fc78e40a5a0e73fd7e63bfb214c8da8fc49cd519a898471a | [
"Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2cc(C(F)(F)F)cnc2[nH]c1=O",
"O=c1[nH]c2cc(Br)cnc2[nH]c1=O",
"O=c1[nH]c2ccccc2[nH]c1=O",
"COc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(OCc3ccccc3)nc2[nH]c1=O"
] | [
"d210835e6bcc5a81c7f1cd54869a235589af42533fc31024188b10370776712a",
"560cc30c1adad4ed7adb34c5315d0d310c1aea710891ea73da2f27e7041e2d23",
"1cd7285e974c092ee9ee5ddbe42385f9f20f14ae3b6bb071b0f7cfb822dc8561",
"2b236ce96a7830dacbfcadff439d2f5b389c687a52cece43569316189c154ba1",
"39464997015083c3a3395fe862f144fbc08... | 1.633333 |
chembl:1577590 | O=c1[nH]oc2cc(Cl)ccc12 | 6213da4eba96229e7be6dc13c8477ec1db682dcd61860176e5b295277516ca18 | [
"Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2cc(C(F)(F)F)cnc2[nH]c1=O",
"O=c1[nH]c2cc(Br)cnc2[nH]c1=O",
"O=c1[nH]c2ccccc2[nH]c1=O",
"COc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(OCc3ccccc3)nc2[nH]c1=O"
] | [
"d210835e6bcc5a81c7f1cd54869a235589af42533fc31024188b10370776712a",
"560cc30c1adad4ed7adb34c5315d0d310c1aea710891ea73da2f27e7041e2d23",
"1cd7285e974c092ee9ee5ddbe42385f9f20f14ae3b6bb071b0f7cfb822dc8561",
"2b236ce96a7830dacbfcadff439d2f5b389c687a52cece43569316189c154ba1",
"39464997015083c3a3395fe862f144fbc08... | 1.631 |
chembl:1577590 | O=c1[nH]oc2cc(Cl)ccc12 | 6213da4eba96229e7be6dc13c8477ec1db682dcd61860176e5b295277516ca18 | [
"COC(=O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=C(O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2nccc(OCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(Oc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(OCCCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2ccc(OCCc3ccccc3)nc2[nH]c1=O",
"COc1ccc2[nH]c(=O)c(=O)[nH]c2n1"
] | [
"5558d33f8d5f2e23407ea45d5227c2963e7a55fd67927be079e22d816a4ff0f1",
"e63001cd276da5c54e26eec7047e8ccbd0a96384b029f3737f24c8301d303feb",
"85383e0ded17b9e3760b498659492f30535538bcb02992cd1bb5599157f94e90",
"fbbb288fc01de0ee027dea7bc498ec55a872b9583b97929f91a287267e072694",
"08003f29ddb8eb3f52e22d5dc979e89c683... | 1.631 |
chembl:1577590 | O=c1[nH]c2nccc(Br)c2[nH]c1=O | aa1a60fc11313465684dd7bb13c4fa305939d3bfc1879946ffcb25a0d5196a8a | [
"COC(=O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=C(O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2nccc(OCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(Oc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(OCCCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2ccc(OCCc3ccccc3)nc2[nH]c1=O",
"COc1ccc2[nH]c(=O)c(=O)[nH]c2n1"
] | [
"5558d33f8d5f2e23407ea45d5227c2963e7a55fd67927be079e22d816a4ff0f1",
"e63001cd276da5c54e26eec7047e8ccbd0a96384b029f3737f24c8301d303feb",
"85383e0ded17b9e3760b498659492f30535538bcb02992cd1bb5599157f94e90",
"fbbb288fc01de0ee027dea7bc498ec55a872b9583b97929f91a287267e072694",
"08003f29ddb8eb3f52e22d5dc979e89c683... | 1.630333 |
chembl:1577590 | O=c1[nH]c2nccc(Br)c2[nH]c1=O | aa1a60fc11313465684dd7bb13c4fa305939d3bfc1879946ffcb25a0d5196a8a | [
"CC(C)Oc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"O=c1[nH]c2nccc(OCCc3ccccc3)c2[nH]c1=O",
"CCOc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"Cc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(Cl)nc2[nH]c1=O",
"Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2cc(C(F)(F)F)cnc2[nH]c1=O"
] | [
"f2c71d96896178e2f4cc09b336406e665f097dc1ecbdb00fda1652a48516c52a",
"469f4e112fe16a5e89b6df86f7da41e66882143c464a7faf3cba9a556bc878e6",
"b2b590be1095cf8524d803bbd656f39c4a50ebaa33d43b56dd9e42d99567a959",
"bd67efba92cf10c482245c0dbdc5f2b5eb7517ca5a8d05ad0fa1472a93015ae2",
"622618dd1f12af8234aab88b6521e5c1245... | 1.630333 |
chembl:1577590 | O=c1[nH]c2ncc(Cl)c(Br)c2[nH]c1=O | 63c4ad6bf0c5a6a20ca1b50b423fa2de00f4c9627a1862bb46bf667437478e3c | [
"CC(C)Oc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"O=c1[nH]c2nccc(OCCc3ccccc3)c2[nH]c1=O",
"CCOc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"Cc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(Cl)nc2[nH]c1=O",
"Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2cc(C(F)(F)F)cnc2[nH]c1=O"
] | [
"f2c71d96896178e2f4cc09b336406e665f097dc1ecbdb00fda1652a48516c52a",
"469f4e112fe16a5e89b6df86f7da41e66882143c464a7faf3cba9a556bc878e6",
"b2b590be1095cf8524d803bbd656f39c4a50ebaa33d43b56dd9e42d99567a959",
"bd67efba92cf10c482245c0dbdc5f2b5eb7517ca5a8d05ad0fa1472a93015ae2",
"622618dd1f12af8234aab88b6521e5c1245... | 1.629 |
chembl:1577590 | O=c1[nH]c2ncc(Cl)c(Br)c2[nH]c1=O | 63c4ad6bf0c5a6a20ca1b50b423fa2de00f4c9627a1862bb46bf667437478e3c | [
"O=c1[nH]c2cc(Br)cnc2[nH]c1=O",
"O=c1[nH]c2ccccc2[nH]c1=O",
"COc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(OCc3ccccc3)nc2[nH]c1=O",
"COC(=O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=C(O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1"
] | [
"1cd7285e974c092ee9ee5ddbe42385f9f20f14ae3b6bb071b0f7cfb822dc8561",
"2b236ce96a7830dacbfcadff439d2f5b389c687a52cece43569316189c154ba1",
"39464997015083c3a3395fe862f144fbc084d1c4d89fd2527eb67b0b2f223cd0",
"805501e29643c0b6e5b04b053a8d701d567c2bf3d1cb35cc82674b235688a2be",
"8173622aa45c968d2d68d769ab25fda50a5... | 1.629 |
chembl:1577590 | Cc1c(Cl)cnc2[nH]c(=O)c(=O)[nH]c12 | 927a8850676370160bfdfb8605975dd0fd29b1b1addeeec94040d435f587f90d | [
"O=c1[nH]c2cc(Br)cnc2[nH]c1=O",
"O=c1[nH]c2ccccc2[nH]c1=O",
"COc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(OCc3ccccc3)nc2[nH]c1=O",
"COC(=O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=C(O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1"
] | [
"1cd7285e974c092ee9ee5ddbe42385f9f20f14ae3b6bb071b0f7cfb822dc8561",
"2b236ce96a7830dacbfcadff439d2f5b389c687a52cece43569316189c154ba1",
"39464997015083c3a3395fe862f144fbc084d1c4d89fd2527eb67b0b2f223cd0",
"805501e29643c0b6e5b04b053a8d701d567c2bf3d1cb35cc82674b235688a2be",
"8173622aa45c968d2d68d769ab25fda50a5... | 1.627667 |
chembl:1577590 | Cc1c(Cl)cnc2[nH]c(=O)c(=O)[nH]c12 | 927a8850676370160bfdfb8605975dd0fd29b1b1addeeec94040d435f587f90d | [
"O=c1[nH]c2nccc(OCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(Oc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(OCCCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2ccc(OCCc3ccccc3)nc2[nH]c1=O",
"COc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"CC(C)Oc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"O=c1[nH]c2nccc(OCCc3ccccc3)c2[nH]c1=O"
] | [
"85383e0ded17b9e3760b498659492f30535538bcb02992cd1bb5599157f94e90",
"fbbb288fc01de0ee027dea7bc498ec55a872b9583b97929f91a287267e072694",
"08003f29ddb8eb3f52e22d5dc979e89c683e4c1af8ac44a09cd139edef53d73a",
"049f109220f01dccaccee4e42de935f4451b2f8aba47c5c35c06e8b40b6bab97",
"b14246372a35db0cae6fcdf12ececd231e1... | 1.627667 |
chembl:1577590 | Cc1c(Br)cnc2[nH]c(=O)c(=O)[nH]c12 | f8df2e9c327f981f9894f3c0e27727abb3998e80ac41e079483a1f627995cc6c | [
"O=c1[nH]c2nccc(OCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(Oc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(OCCCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2ccc(OCCc3ccccc3)nc2[nH]c1=O",
"COc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"CC(C)Oc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"O=c1[nH]c2nccc(OCCc3ccccc3)c2[nH]c1=O"
] | [
"85383e0ded17b9e3760b498659492f30535538bcb02992cd1bb5599157f94e90",
"fbbb288fc01de0ee027dea7bc498ec55a872b9583b97929f91a287267e072694",
"08003f29ddb8eb3f52e22d5dc979e89c683e4c1af8ac44a09cd139edef53d73a",
"049f109220f01dccaccee4e42de935f4451b2f8aba47c5c35c06e8b40b6bab97",
"b14246372a35db0cae6fcdf12ececd231e1... | 1.621667 |
chembl:1577590 | Cc1c(Br)cnc2[nH]c(=O)c(=O)[nH]c12 | f8df2e9c327f981f9894f3c0e27727abb3998e80ac41e079483a1f627995cc6c | [
"CCOc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"Cc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(Cl)nc2[nH]c1=O",
"Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2cc(C(F)(F)F)cnc2[nH]c1=O",
"O=c1[nH]c2cc(Br)cnc2[nH]c1=O",
"O=c1[nH]c2ccccc2[nH]c1=O"
] | [
"b2b590be1095cf8524d803bbd656f39c4a50ebaa33d43b56dd9e42d99567a959",
"bd67efba92cf10c482245c0dbdc5f2b5eb7517ca5a8d05ad0fa1472a93015ae2",
"622618dd1f12af8234aab88b6521e5c124570ce2e2a27cdd507299cccb4605da",
"d210835e6bcc5a81c7f1cd54869a235589af42533fc31024188b10370776712a",
"560cc30c1adad4ed7adb34c5315d0d310c1... | 1.621667 |
chembl:1577590 | O=c1[nH]c2cc(F)cnc2[nH]c1=O | 1d3210a4eae297ab2b8682bbe3ccd36139922413891e19d669dd82496cb762a8 | [
"CCOc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"Cc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(Cl)nc2[nH]c1=O",
"Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2cc(C(F)(F)F)cnc2[nH]c1=O",
"O=c1[nH]c2cc(Br)cnc2[nH]c1=O",
"O=c1[nH]c2ccccc2[nH]c1=O"
] | [
"b2b590be1095cf8524d803bbd656f39c4a50ebaa33d43b56dd9e42d99567a959",
"bd67efba92cf10c482245c0dbdc5f2b5eb7517ca5a8d05ad0fa1472a93015ae2",
"622618dd1f12af8234aab88b6521e5c124570ce2e2a27cdd507299cccb4605da",
"d210835e6bcc5a81c7f1cd54869a235589af42533fc31024188b10370776712a",
"560cc30c1adad4ed7adb34c5315d0d310c1... | 1.619667 |
chembl:1577590 | O=c1[nH]c2cc(F)cnc2[nH]c1=O | 1d3210a4eae297ab2b8682bbe3ccd36139922413891e19d669dd82496cb762a8 | [
"COc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(OCc3ccccc3)nc2[nH]c1=O",
"COC(=O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=C(O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2nccc(OCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(Oc3ccccc3)c2[nH]c1=O"
] | [
"39464997015083c3a3395fe862f144fbc084d1c4d89fd2527eb67b0b2f223cd0",
"805501e29643c0b6e5b04b053a8d701d567c2bf3d1cb35cc82674b235688a2be",
"8173622aa45c968d2d68d769ab25fda50a55fd9e75436fc4455625d446ce997b",
"5558d33f8d5f2e23407ea45d5227c2963e7a55fd67927be079e22d816a4ff0f1",
"e63001cd276da5c54e26eec7047e8ccbd0a... | 1.619667 |
chembl:1577590 | O=c1[nH]c2ncc(Br)c(Cl)c2[nH]c1=O | 548c6d8843c967766bb8cec7f3da29d46af2d4c7f732ab59e9db6f66152b66f6 | [
"COc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(OCc3ccccc3)nc2[nH]c1=O",
"COC(=O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=C(O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2nccc(OCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(Oc3ccccc3)c2[nH]c1=O"
] | [
"39464997015083c3a3395fe862f144fbc084d1c4d89fd2527eb67b0b2f223cd0",
"805501e29643c0b6e5b04b053a8d701d567c2bf3d1cb35cc82674b235688a2be",
"8173622aa45c968d2d68d769ab25fda50a55fd9e75436fc4455625d446ce997b",
"5558d33f8d5f2e23407ea45d5227c2963e7a55fd67927be079e22d816a4ff0f1",
"e63001cd276da5c54e26eec7047e8ccbd0a... | 1.619 |
chembl:1577590 | O=c1[nH]c2ncc(Br)c(Cl)c2[nH]c1=O | 548c6d8843c967766bb8cec7f3da29d46af2d4c7f732ab59e9db6f66152b66f6 | [
"O=c1[nH]c2nccc(OCCCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2ccc(OCCc3ccccc3)nc2[nH]c1=O",
"COc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"CC(C)Oc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"O=c1[nH]c2nccc(OCCc3ccccc3)c2[nH]c1=O",
"CCOc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"Cc1ccc2[nH]c(=O)c(=O)[nH]c2n1"
] | [
"08003f29ddb8eb3f52e22d5dc979e89c683e4c1af8ac44a09cd139edef53d73a",
"049f109220f01dccaccee4e42de935f4451b2f8aba47c5c35c06e8b40b6bab97",
"b14246372a35db0cae6fcdf12ececd231e1c9dc720f33adb34046e8dfa7d935b",
"f2c71d96896178e2f4cc09b336406e665f097dc1ecbdb00fda1652a48516c52a",
"469f4e112fe16a5e89b6df86f7da41e6688... | 1.619 |
chembl:1577590 | O=c1[nH]c2ncc(Br)c(Br)c2[nH]c1=O | 15fdac459a06d3e043a7721bd3c04eca5c981da3486e2e1d63bed07c2b3f0d3a | [
"O=c1[nH]c2nccc(OCCCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2ccc(OCCc3ccccc3)nc2[nH]c1=O",
"COc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"CC(C)Oc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"O=c1[nH]c2nccc(OCCc3ccccc3)c2[nH]c1=O",
"CCOc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"Cc1ccc2[nH]c(=O)c(=O)[nH]c2n1"
] | [
"08003f29ddb8eb3f52e22d5dc979e89c683e4c1af8ac44a09cd139edef53d73a",
"049f109220f01dccaccee4e42de935f4451b2f8aba47c5c35c06e8b40b6bab97",
"b14246372a35db0cae6fcdf12ececd231e1c9dc720f33adb34046e8dfa7d935b",
"f2c71d96896178e2f4cc09b336406e665f097dc1ecbdb00fda1652a48516c52a",
"469f4e112fe16a5e89b6df86f7da41e6688... | 1.617667 |
chembl:1577590 | O=c1[nH]c2ncc(Br)c(Br)c2[nH]c1=O | 15fdac459a06d3e043a7721bd3c04eca5c981da3486e2e1d63bed07c2b3f0d3a | [
"O=c1[nH]c2ccc(Cl)nc2[nH]c1=O",
"Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2cc(C(F)(F)F)cnc2[nH]c1=O",
"O=c1[nH]c2cc(Br)cnc2[nH]c1=O",
"O=c1[nH]c2ccccc2[nH]c1=O",
"COc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1"
] | [
"622618dd1f12af8234aab88b6521e5c124570ce2e2a27cdd507299cccb4605da",
"d210835e6bcc5a81c7f1cd54869a235589af42533fc31024188b10370776712a",
"560cc30c1adad4ed7adb34c5315d0d310c1aea710891ea73da2f27e7041e2d23",
"1cd7285e974c092ee9ee5ddbe42385f9f20f14ae3b6bb071b0f7cfb822dc8561",
"2b236ce96a7830dacbfcadff439d2f5b389... | 1.617667 |
chembl:1577590 | O=c1[nH]c2nccc(C(F)(F)F)c2[nH]c1=O | 2c09bd5d537a2472ad9a33a6a61a6e4fa97d778328082074dd8a0efe8ecad6b8 | [
"O=c1[nH]c2ccc(Cl)nc2[nH]c1=O",
"Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2cc(C(F)(F)F)cnc2[nH]c1=O",
"O=c1[nH]c2cc(Br)cnc2[nH]c1=O",
"O=c1[nH]c2ccccc2[nH]c1=O",
"COc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1"
] | [
"622618dd1f12af8234aab88b6521e5c124570ce2e2a27cdd507299cccb4605da",
"d210835e6bcc5a81c7f1cd54869a235589af42533fc31024188b10370776712a",
"560cc30c1adad4ed7adb34c5315d0d310c1aea710891ea73da2f27e7041e2d23",
"1cd7285e974c092ee9ee5ddbe42385f9f20f14ae3b6bb071b0f7cfb822dc8561",
"2b236ce96a7830dacbfcadff439d2f5b389... | 1.617667 |
chembl:1577590 | O=c1[nH]c2nccc(C(F)(F)F)c2[nH]c1=O | 2c09bd5d537a2472ad9a33a6a61a6e4fa97d778328082074dd8a0efe8ecad6b8 | [
"O=c1[nH]c2ccc(OCc3ccccc3)nc2[nH]c1=O",
"COC(=O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=C(O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2nccc(OCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(Oc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(OCCCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2ccc(OCCc3ccccc3)nc2[nH]c1=O"
] | [
"8173622aa45c968d2d68d769ab25fda50a55fd9e75436fc4455625d446ce997b",
"5558d33f8d5f2e23407ea45d5227c2963e7a55fd67927be079e22d816a4ff0f1",
"e63001cd276da5c54e26eec7047e8ccbd0a96384b029f3737f24c8301d303feb",
"85383e0ded17b9e3760b498659492f30535538bcb02992cd1bb5599157f94e90",
"fbbb288fc01de0ee027dea7bc498ec55a87... | 1.617667 |
chembl:1577590 | Cc1ccnc2[nH]c(=O)c(=O)[nH]c12 | 0eba532c91044e49645d7cc18d3e75211469f0f43333ba7f5bd7715e441ff684 | [
"O=c1[nH]c2ccc(OCc3ccccc3)nc2[nH]c1=O",
"COC(=O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=C(O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1",
"O=c1[nH]c2nccc(OCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(Oc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2nccc(OCCCc3ccccc3)c2[nH]c1=O",
"O=c1[nH]c2ccc(OCCc3ccccc3)nc2[nH]c1=O"
] | [
"8173622aa45c968d2d68d769ab25fda50a55fd9e75436fc4455625d446ce997b",
"5558d33f8d5f2e23407ea45d5227c2963e7a55fd67927be079e22d816a4ff0f1",
"e63001cd276da5c54e26eec7047e8ccbd0a96384b029f3737f24c8301d303feb",
"85383e0ded17b9e3760b498659492f30535538bcb02992cd1bb5599157f94e90",
"fbbb288fc01de0ee027dea7bc498ec55a87... | 1.615 |
chembl:1577590 | Cc1ccnc2[nH]c(=O)c(=O)[nH]c12 | 0eba532c91044e49645d7cc18d3e75211469f0f43333ba7f5bd7715e441ff684 | [
"COc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"CC(C)Oc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"O=c1[nH]c2nccc(OCCc3ccccc3)c2[nH]c1=O",
"CCOc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"Cc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(Cl)nc2[nH]c1=O",
"Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1"
] | [
"b14246372a35db0cae6fcdf12ececd231e1c9dc720f33adb34046e8dfa7d935b",
"f2c71d96896178e2f4cc09b336406e665f097dc1ecbdb00fda1652a48516c52a",
"469f4e112fe16a5e89b6df86f7da41e66882143c464a7faf3cba9a556bc878e6",
"b2b590be1095cf8524d803bbd656f39c4a50ebaa33d43b56dd9e42d99567a959",
"bd67efba92cf10c482245c0dbdc5f2b5eb7... | 1.615 |
chembl:1577590 | O=c1[nH]c2ncc(Cl)c(Cl)c2[nH]c1=O | 8b1bf6afba8d4e1331212bafa4ae41291830cbe5a2ac04188c96928f09847c7b | [
"COc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"CC(C)Oc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"O=c1[nH]c2nccc(OCCc3ccccc3)c2[nH]c1=O",
"CCOc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"Cc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(Cl)nc2[nH]c1=O",
"Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1"
] | [
"b14246372a35db0cae6fcdf12ececd231e1c9dc720f33adb34046e8dfa7d935b",
"f2c71d96896178e2f4cc09b336406e665f097dc1ecbdb00fda1652a48516c52a",
"469f4e112fe16a5e89b6df86f7da41e66882143c464a7faf3cba9a556bc878e6",
"b2b590be1095cf8524d803bbd656f39c4a50ebaa33d43b56dd9e42d99567a959",
"bd67efba92cf10c482245c0dbdc5f2b5eb7... | 1.614667 |
chembl:1577590 | O=c1[nH]c2ncc(Cl)c(Cl)c2[nH]c1=O | 8b1bf6afba8d4e1331212bafa4ae41291830cbe5a2ac04188c96928f09847c7b | [
"O=c1[nH]c2cc(C(F)(F)F)cnc2[nH]c1=O",
"O=c1[nH]c2cc(Br)cnc2[nH]c1=O",
"O=c1[nH]c2ccccc2[nH]c1=O",
"COc1ccnc2[nH]c(=O)c(=O)[nH]c12",
"CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1",
"O=c1[nH]c2ccc(OCc3ccccc3)nc2[nH]c1=O",
"COC(=O)c1cnc2[nH]c(=O)c(=O)[nH]c2c1"
] | [
"560cc30c1adad4ed7adb34c5315d0d310c1aea710891ea73da2f27e7041e2d23",
"1cd7285e974c092ee9ee5ddbe42385f9f20f14ae3b6bb071b0f7cfb822dc8561",
"2b236ce96a7830dacbfcadff439d2f5b389c687a52cece43569316189c154ba1",
"39464997015083c3a3395fe862f144fbc084d1c4d89fd2527eb67b0b2f223cd0",
"805501e29643c0b6e5b04b053a8d701d567... | 1.614667 |
chembl:158468 | CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)C(=O)C[C@H]1O | d22976bb9c7465ddf3f4bd47440a1bb8295913effdeb0b40d11d165cae237ebf | [
"CCCOCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"COCCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"Cc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"COCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"CCCCC[C@H](O)/C=C/[C@@H]1C(SCCSCCC(=O)O)C(... | [
"5fa04e439463e9394b2351489eb322a9e61fd639f0466550fde245b526b12d31",
"f9595fe84cc9817436bc1bd43dda6d803ae4c2a9c6a0b6f279f321084f95ee60",
"704bf4bf96bfd8be03206f6af9c527b7fefa9028aa6fb552006e89616b0b8692",
"54c6a956b2ae6e1d552d4e420a0d48d53c8af6aa8caedaa8cc360359a7320b96",
"8f0d5a827b37028fad4d07aed607272268a... | 1.682667 |
chembl:158468 | CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)C(=O)C[C@H]1O | d22976bb9c7465ddf3f4bd47440a1bb8295913effdeb0b40d11d165cae237ebf | [
"Cc1ccccc1C[C@H](O)/C=C/[C@@H]1C(SCCCSCC(=O)O)C(=O)C[C@H]1O",
"O=C(O)CSCCCSC1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1",
"CCCCC[C@H](O)/C=C/[C@@H]1C(CSCCSCC(=O)O)C(=O)C[C@H]1O",
"CCOCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"COc1ccccc1C[C@H](O)/C=C/[C@@H]1C(SCCCSCC(=O)O)C(=O)C[C@H]1... | [
"2455df018d6bb10719eabe4402b251aeebd4cc09332c5fdac04ce45b15ea5248",
"cc4086f82732b578f0bd9d8fa398621f60be64d56fa29e2b17f32af86153de6e",
"188d3a0e06b290fa50803c559db9508471e940d5afa8595599a0ecbfc8d1c256",
"e0ec8f3751f07580b98c43b105f036250e4bad7fc516704d949f4afd8adbc382",
"0165c5b8381e84bcbefbb49b10239e032fd... | 1.682667 |
chembl:158468 | CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)C(=O)C[C@H]1O | a20e44aeede2d889b1abcb01352780262a27e2fd9b6fe66140e885f073d7e0af | [
"Cc1ccccc1C[C@H](O)/C=C/[C@@H]1C(SCCCSCC(=O)O)C(=O)C[C@H]1O",
"O=C(O)CSCCCSC1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1",
"CCCCC[C@H](O)/C=C/[C@@H]1C(CSCCSCC(=O)O)C(=O)C[C@H]1O",
"CCOCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"COc1ccccc1C[C@H](O)/C=C/[C@@H]1C(SCCCSCC(=O)O)C(=O)C[C@H]1... | [
"2455df018d6bb10719eabe4402b251aeebd4cc09332c5fdac04ce45b15ea5248",
"cc4086f82732b578f0bd9d8fa398621f60be64d56fa29e2b17f32af86153de6e",
"188d3a0e06b290fa50803c559db9508471e940d5afa8595599a0ecbfc8d1c256",
"e0ec8f3751f07580b98c43b105f036250e4bad7fc516704d949f4afd8adbc382",
"0165c5b8381e84bcbefbb49b10239e032fd... | 1.627333 |
chembl:158468 | CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)C(=O)C[C@H]1O | a20e44aeede2d889b1abcb01352780262a27e2fd9b6fe66140e885f073d7e0af | [
"CCCCC[C@H](O)/C=C/[C@@H]1C(SCCCSCC(=O)O)C(=O)C[C@H]1O",
"COCCCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"CCCOCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"COCCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"Cc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=... | [
"ac87c49f408442c6948bdc8a4825e4c6647d9f5c7bafffc1d9b82d8a312fe41f",
"83baf30d65957db5190ad572508efd99e1e2f87c7a3f1c9d35123679f42de3f3",
"5fa04e439463e9394b2351489eb322a9e61fd639f0466550fde245b526b12d31",
"f9595fe84cc9817436bc1bd43dda6d803ae4c2a9c6a0b6f279f321084f95ee60",
"704bf4bf96bfd8be03206f6af9c527b7fef... | 1.627333 |
chembl:158468 | CCCCC[C@H](O)/C=C/[C@@H]1C(SCCCOCC(=O)O)C(=O)C[C@H]1O | f30d9da4bc4e28de1f08c243e272205c622cb37973f850e5d4c2612965cc295f | [
"CCCCC[C@H](O)/C=C/[C@@H]1C(SCCCSCC(=O)O)C(=O)C[C@H]1O",
"COCCCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"CCCOCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"COCCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"Cc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=... | [
"ac87c49f408442c6948bdc8a4825e4c6647d9f5c7bafffc1d9b82d8a312fe41f",
"83baf30d65957db5190ad572508efd99e1e2f87c7a3f1c9d35123679f42de3f3",
"5fa04e439463e9394b2351489eb322a9e61fd639f0466550fde245b526b12d31",
"f9595fe84cc9817436bc1bd43dda6d803ae4c2a9c6a0b6f279f321084f95ee60",
"704bf4bf96bfd8be03206f6af9c527b7fef... | 1.609667 |
chembl:158468 | CCCCC[C@H](O)/C=C/[C@@H]1C(SCCCOCC(=O)O)C(=O)C[C@H]1O | f30d9da4bc4e28de1f08c243e272205c622cb37973f850e5d4c2612965cc295f | [
"CSCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"COc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"Cc1ccccc1C[C@H](O)/C=C/[C@@H]1C(SCCCSCC(=O)O)C(=O)C[C@H]1O",
"O=C(O)CSCCCSC1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1",
"CCCCC[C@H](O)/C=C/[C@@H]1C(CSCCSCC(=O)O)C(=O)C[C@H]... | [
"ac7311c70c4c2f8f5273a8e7cd7e8846a596caed7a87df61a679ca0dd8fc400f",
"f60db2e9482d9229d0cb8f2a4cfe87c577e6d2d23087c9377695e7252994c0c6",
"2455df018d6bb10719eabe4402b251aeebd4cc09332c5fdac04ce45b15ea5248",
"cc4086f82732b578f0bd9d8fa398621f60be64d56fa29e2b17f32af86153de6e",
"188d3a0e06b290fa50803c559db9508471e... | 1.609667 |
chembl:158468 | CCCCC[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)C(=O)C[C@H]1O | e172479b51e73f36745f7c17f9e4690052d8309b94cfd233edcdc2aeb90ba1a9 | [
"CSCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"COc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"Cc1ccccc1C[C@H](O)/C=C/[C@@H]1C(SCCCSCC(=O)O)C(=O)C[C@H]1O",
"O=C(O)CSCCCSC1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1",
"CCCCC[C@H](O)/C=C/[C@@H]1C(CSCCSCC(=O)O)C(=O)C[C@H]... | [
"ac7311c70c4c2f8f5273a8e7cd7e8846a596caed7a87df61a679ca0dd8fc400f",
"f60db2e9482d9229d0cb8f2a4cfe87c577e6d2d23087c9377695e7252994c0c6",
"2455df018d6bb10719eabe4402b251aeebd4cc09332c5fdac04ce45b15ea5248",
"cc4086f82732b578f0bd9d8fa398621f60be64d56fa29e2b17f32af86153de6e",
"188d3a0e06b290fa50803c559db9508471e... | 1.602 |
chembl:158468 | CCCCC[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)C(=O)C[C@H]1O | e172479b51e73f36745f7c17f9e4690052d8309b94cfd233edcdc2aeb90ba1a9 | [
"COc1ccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)cc1",
"Cc1ccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)cc1",
"CCCCC[C@H](O)/C=C/[C@@H]1C(SCCCSCC(=O)O)C(=O)C[C@H]1O",
"COCCCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)C[C@H]2O)c1",
"CCCOCc1cccc(C[C@H](O)/C=C/[C@@H]2C(SCCCSCC(=O)O)C(=O)... | [
"9745dbc22b7b5307c60d6d05e4202a690ba6464906259c31936ca40ff34f0c9e",
"2dfa95f16943f1e010a09cdcb9f531640ee191d7eed3467313806ce87489e8dd",
"ac87c49f408442c6948bdc8a4825e4c6647d9f5c7bafffc1d9b82d8a312fe41f",
"83baf30d65957db5190ad572508efd99e1e2f87c7a3f1c9d35123679f42de3f3",
"5fa04e439463e9394b2351489eb322a9e61... | 1.602 |
chembl:1620682 | Cc1cc(C)n(-c2nnc3nnc(C)n3n2)n1 | 3f1a71b2f40eaa30e857162a50381e9fe1c50d521b454a8c8e04b0491ef0683a | [
"Fc1ccc(-c2nnc3nnc(N4CCCCC4)nn23)cc1",
"C1CCC(c2nnc3nnc(N4CCCC4)nn23)CC1",
"Cc1nnc2nnc(N3CCCC3)nn12",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccccc4)n3n2)n1",
"Clc1ccccc1-c1nnc2nnc(N3CCOCC3)nn12",
"COc1ccc(-c2nnc3nnc(N4CCCCC4)n3n2)cc1",
"c1ccc(-c2nnc3nnc(N4CCOCC4)nn23)cc1"
] | [
"31beaae23bf37072bf15014059506bc664da78b25785e35b86031a2de413390c",
"c26611c7867cbb88b1a12d9068f9db20ce7670b4a87446ef88f7af6cd31c5608",
"ebeb14f01f4e1f31b1fc2aec595a291da486a1e7faed740cc8f29a8d2e580faf",
"d5d31023eb512dca8091016e8f7651c12127f7c73e65d41ca7c5b00c661cf425",
"b8ffeaf2b79f8f47779a5331e499f85289c... | 1.554 |
chembl:1620682 | Cc1cc(C)n(-c2nnc3nnc(C)n3n2)n1 | 3f1a71b2f40eaa30e857162a50381e9fe1c50d521b454a8c8e04b0491ef0683a | [
"CCc1nnc2nnc(N3CCCC3)nn12",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccccc4Cl)n3n2)n1",
"CC(C)c1nnc2nnc(N3CCCC3)nn12",
"CCCCCc1nnc2nnc(N3CCCC3)nn12",
"Fc1ccc(-c2nnc3nnc(N4CCOCC4)nn23)cc1",
"COc1ccc(-c2nnc3nnc(N4CCOCC4)n3n2)cc1",
"c1ccc(-c2nnc3nnc(N4CCCC4)n3n2)cc1"
] | [
"23e3f9ecf09728b544601830c0c9bb81fc18a2562b83590535cd0a8ef0bfc3e9",
"1ed0e25d3ea7208506c0e7646682125a323f07ecd73049b3e70cde5ce6b9814d",
"5c94cf31f2e9ee0809d0ebb9043b0efb54e04729d9d1284a8c3ee4ce2f8a6e6c",
"726539739f91efb708431b14de876cd527570ee4264530eee3b9a35c9fddbc8d",
"df6230b1e6088f7e02aabef3d542914d2c8... | 1.554 |
chembl:1620682 | O=[N+]([O-])c1ccc(-c2nnc3nnc(N4CCCCC4)n3n2)cc1 | 6ef34dece12d60fbdf3714614a40b56b821b534aa7869a679712a32a998401b4 | [
"CCc1nnc2nnc(N3CCCC3)nn12",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccccc4Cl)n3n2)n1",
"CC(C)c1nnc2nnc(N3CCCC3)nn12",
"CCCCCc1nnc2nnc(N3CCCC3)nn12",
"Fc1ccc(-c2nnc3nnc(N4CCOCC4)nn23)cc1",
"COc1ccc(-c2nnc3nnc(N4CCOCC4)n3n2)cc1",
"c1ccc(-c2nnc3nnc(N4CCCC4)n3n2)cc1"
] | [
"23e3f9ecf09728b544601830c0c9bb81fc18a2562b83590535cd0a8ef0bfc3e9",
"1ed0e25d3ea7208506c0e7646682125a323f07ecd73049b3e70cde5ce6b9814d",
"5c94cf31f2e9ee0809d0ebb9043b0efb54e04729d9d1284a8c3ee4ce2f8a6e6c",
"726539739f91efb708431b14de876cd527570ee4264530eee3b9a35c9fddbc8d",
"df6230b1e6088f7e02aabef3d542914d2c8... | 1.548667 |
chembl:1620682 | O=[N+]([O-])c1ccc(-c2nnc3nnc(N4CCCCC4)n3n2)cc1 | 6ef34dece12d60fbdf3714614a40b56b821b534aa7869a679712a32a998401b4 | [
"COc1ccc(-c2nnc3nnc(-n4nc(C)cc4C)nn23)cc1",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccc([N+](=O)[O-])cc4)n3n2)n1",
"CC(C)(C)c1nnc2nnc(N3CCCC3)nn12",
"Cc1ccc(-c2nnc3nnc(-n4nc(C)cc4C)nn23)cc1",
"O=[N+]([O-])c1ccc(-c2nnc3nnc(N4CCCC4)n3n2)cc1",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccc(Cl)cc4)n3n2)n1",
"Fc1ccc(-c2nnc3nnc(N4CCCCC4)nn23... | [
"cf66feb7a2aafd8d743b0c06a5d2f10bc0d5a43a7ce753c3532495ae13d30998",
"88f05e5116c38668df3f6903c93fe3fd673b1dc5db3c524b97988b48ea172a71",
"7cc28c1f4e943e428afbf6482d0c5d0aed7d3f70dda7e4da728137c8db124921",
"266bc9d5d41d935256b122a77e6853d441a16917dc3ca97177e8d55ae3d488e2",
"3c9717ae3cb4248c69488d82a40f5067f5c... | 1.548667 |
chembl:1620682 | Clc1ccc(-c2nnc3nnc(N4CCOCC4)nn23)cc1 | be240378d9d2e0d26a0ef43500f83ab90ac1bc30302afd29792760e97cc9af8f | [
"COc1ccc(-c2nnc3nnc(-n4nc(C)cc4C)nn23)cc1",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccc([N+](=O)[O-])cc4)n3n2)n1",
"CC(C)(C)c1nnc2nnc(N3CCCC3)nn12",
"Cc1ccc(-c2nnc3nnc(-n4nc(C)cc4C)nn23)cc1",
"O=[N+]([O-])c1ccc(-c2nnc3nnc(N4CCCC4)n3n2)cc1",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccc(Cl)cc4)n3n2)n1",
"Fc1ccc(-c2nnc3nnc(N4CCCCC4)nn23... | [
"cf66feb7a2aafd8d743b0c06a5d2f10bc0d5a43a7ce753c3532495ae13d30998",
"88f05e5116c38668df3f6903c93fe3fd673b1dc5db3c524b97988b48ea172a71",
"7cc28c1f4e943e428afbf6482d0c5d0aed7d3f70dda7e4da728137c8db124921",
"266bc9d5d41d935256b122a77e6853d441a16917dc3ca97177e8d55ae3d488e2",
"3c9717ae3cb4248c69488d82a40f5067f5c... | 1.548333 |
chembl:1620682 | Clc1ccc(-c2nnc3nnc(N4CCOCC4)nn23)cc1 | be240378d9d2e0d26a0ef43500f83ab90ac1bc30302afd29792760e97cc9af8f | [
"C1CCC(c2nnc3nnc(N4CCCC4)nn23)CC1",
"Cc1nnc2nnc(N3CCCC3)nn12",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccccc4)n3n2)n1",
"Clc1ccccc1-c1nnc2nnc(N3CCOCC3)nn12",
"COc1ccc(-c2nnc3nnc(N4CCCCC4)n3n2)cc1",
"c1ccc(-c2nnc3nnc(N4CCOCC4)nn23)cc1",
"CCc1nnc2nnc(N3CCCC3)nn12"
] | [
"c26611c7867cbb88b1a12d9068f9db20ce7670b4a87446ef88f7af6cd31c5608",
"ebeb14f01f4e1f31b1fc2aec595a291da486a1e7faed740cc8f29a8d2e580faf",
"d5d31023eb512dca8091016e8f7651c12127f7c73e65d41ca7c5b00c661cf425",
"b8ffeaf2b79f8f47779a5331e499f85289c5d062d0d4661c0cb56a4ba40e65ae",
"9f8ae71d14ae7301cd044d50f11f27ce2a0... | 1.548333 |
chembl:1620682 | Cc1cc(C)n(-c2nnc3nnc(C4CCCCC4)n3n2)n1 | 2a07f03e1eb76db12336222e48e3662dd4f8b97aa3283fe7847370719988437c | [
"C1CCC(c2nnc3nnc(N4CCCC4)nn23)CC1",
"Cc1nnc2nnc(N3CCCC3)nn12",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccccc4)n3n2)n1",
"Clc1ccccc1-c1nnc2nnc(N3CCOCC3)nn12",
"COc1ccc(-c2nnc3nnc(N4CCCCC4)n3n2)cc1",
"c1ccc(-c2nnc3nnc(N4CCOCC4)nn23)cc1",
"CCc1nnc2nnc(N3CCCC3)nn12"
] | [
"c26611c7867cbb88b1a12d9068f9db20ce7670b4a87446ef88f7af6cd31c5608",
"ebeb14f01f4e1f31b1fc2aec595a291da486a1e7faed740cc8f29a8d2e580faf",
"d5d31023eb512dca8091016e8f7651c12127f7c73e65d41ca7c5b00c661cf425",
"b8ffeaf2b79f8f47779a5331e499f85289c5d062d0d4661c0cb56a4ba40e65ae",
"9f8ae71d14ae7301cd044d50f11f27ce2a0... | 1.547333 |
chembl:1620682 | Cc1cc(C)n(-c2nnc3nnc(C4CCCCC4)n3n2)n1 | 2a07f03e1eb76db12336222e48e3662dd4f8b97aa3283fe7847370719988437c | [
"Cc1cc(C)n(-c2nnc3nnc(-c4ccccc4Cl)n3n2)n1",
"CC(C)c1nnc2nnc(N3CCCC3)nn12",
"CCCCCc1nnc2nnc(N3CCCC3)nn12",
"Fc1ccc(-c2nnc3nnc(N4CCOCC4)nn23)cc1",
"COc1ccc(-c2nnc3nnc(N4CCOCC4)n3n2)cc1",
"c1ccc(-c2nnc3nnc(N4CCCC4)n3n2)cc1",
"COc1ccc(-c2nnc3nnc(-n4nc(C)cc4C)nn23)cc1"
] | [
"1ed0e25d3ea7208506c0e7646682125a323f07ecd73049b3e70cde5ce6b9814d",
"5c94cf31f2e9ee0809d0ebb9043b0efb54e04729d9d1284a8c3ee4ce2f8a6e6c",
"726539739f91efb708431b14de876cd527570ee4264530eee3b9a35c9fddbc8d",
"df6230b1e6088f7e02aabef3d542914d2c855c2ecf82891ec6d1e1c319cc5f3d",
"dfd169ff3d3c47857101115c0d0a1ea96e9... | 1.547333 |
chembl:1620682 | Cc1cc(C)n(-c2nnc3nnc(C(C)(C)C)n3n2)n1 | 0bebf2b410ffdaafe741244ff6051512dd8f51727a42f2edcd5e13b90bbafc37 | [
"Cc1cc(C)n(-c2nnc3nnc(-c4ccccc4Cl)n3n2)n1",
"CC(C)c1nnc2nnc(N3CCCC3)nn12",
"CCCCCc1nnc2nnc(N3CCCC3)nn12",
"Fc1ccc(-c2nnc3nnc(N4CCOCC4)nn23)cc1",
"COc1ccc(-c2nnc3nnc(N4CCOCC4)n3n2)cc1",
"c1ccc(-c2nnc3nnc(N4CCCC4)n3n2)cc1",
"COc1ccc(-c2nnc3nnc(-n4nc(C)cc4C)nn23)cc1"
] | [
"1ed0e25d3ea7208506c0e7646682125a323f07ecd73049b3e70cde5ce6b9814d",
"5c94cf31f2e9ee0809d0ebb9043b0efb54e04729d9d1284a8c3ee4ce2f8a6e6c",
"726539739f91efb708431b14de876cd527570ee4264530eee3b9a35c9fddbc8d",
"df6230b1e6088f7e02aabef3d542914d2c855c2ecf82891ec6d1e1c319cc5f3d",
"dfd169ff3d3c47857101115c0d0a1ea96e9... | 1.546333 |
chembl:1620682 | Cc1cc(C)n(-c2nnc3nnc(C(C)(C)C)n3n2)n1 | 0bebf2b410ffdaafe741244ff6051512dd8f51727a42f2edcd5e13b90bbafc37 | [
"Cc1cc(C)n(-c2nnc3nnc(-c4ccc([N+](=O)[O-])cc4)n3n2)n1",
"CC(C)(C)c1nnc2nnc(N3CCCC3)nn12",
"Cc1ccc(-c2nnc3nnc(-n4nc(C)cc4C)nn23)cc1",
"O=[N+]([O-])c1ccc(-c2nnc3nnc(N4CCCC4)n3n2)cc1",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccc(Cl)cc4)n3n2)n1",
"Fc1ccc(-c2nnc3nnc(N4CCCCC4)nn23)cc1",
"C1CCC(c2nnc3nnc(N4CCCC4)nn23)CC1"
] | [
"88f05e5116c38668df3f6903c93fe3fd673b1dc5db3c524b97988b48ea172a71",
"7cc28c1f4e943e428afbf6482d0c5d0aed7d3f70dda7e4da728137c8db124921",
"266bc9d5d41d935256b122a77e6853d441a16917dc3ca97177e8d55ae3d488e2",
"3c9717ae3cb4248c69488d82a40f5067f5c73e95d62d83d00850e4439fd52c26",
"c5c658cef68bac3db13874deac129b66ba2... | 1.546333 |
chembl:1620682 | CCc1nnc2nnc(-n3nc(C)cc3C)nn12 | 6e87aa6be480765c1bf300466ea7fd7a0a2f3451f3fead66fe59ed4cd0fb5888 | [
"Cc1cc(C)n(-c2nnc3nnc(-c4ccc([N+](=O)[O-])cc4)n3n2)n1",
"CC(C)(C)c1nnc2nnc(N3CCCC3)nn12",
"Cc1ccc(-c2nnc3nnc(-n4nc(C)cc4C)nn23)cc1",
"O=[N+]([O-])c1ccc(-c2nnc3nnc(N4CCCC4)n3n2)cc1",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccc(Cl)cc4)n3n2)n1",
"Fc1ccc(-c2nnc3nnc(N4CCCCC4)nn23)cc1",
"C1CCC(c2nnc3nnc(N4CCCC4)nn23)CC1"
] | [
"88f05e5116c38668df3f6903c93fe3fd673b1dc5db3c524b97988b48ea172a71",
"7cc28c1f4e943e428afbf6482d0c5d0aed7d3f70dda7e4da728137c8db124921",
"266bc9d5d41d935256b122a77e6853d441a16917dc3ca97177e8d55ae3d488e2",
"3c9717ae3cb4248c69488d82a40f5067f5c73e95d62d83d00850e4439fd52c26",
"c5c658cef68bac3db13874deac129b66ba2... | 1.544667 |
chembl:1620682 | CCc1nnc2nnc(-n3nc(C)cc3C)nn12 | 6e87aa6be480765c1bf300466ea7fd7a0a2f3451f3fead66fe59ed4cd0fb5888 | [
"Cc1nnc2nnc(N3CCCC3)nn12",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccccc4)n3n2)n1",
"Clc1ccccc1-c1nnc2nnc(N3CCOCC3)nn12",
"COc1ccc(-c2nnc3nnc(N4CCCCC4)n3n2)cc1",
"c1ccc(-c2nnc3nnc(N4CCOCC4)nn23)cc1",
"CCc1nnc2nnc(N3CCCC3)nn12",
"Cc1cc(C)n(-c2nnc3nnc(-c4ccccc4Cl)n3n2)n1"
] | [
"ebeb14f01f4e1f31b1fc2aec595a291da486a1e7faed740cc8f29a8d2e580faf",
"d5d31023eb512dca8091016e8f7651c12127f7c73e65d41ca7c5b00c661cf425",
"b8ffeaf2b79f8f47779a5331e499f85289c5d062d0d4661c0cb56a4ba40e65ae",
"9f8ae71d14ae7301cd044d50f11f27ce2a04675f07da9d5ecc21a88c262b95f9",
"c1798e1d5f6b912175c513e566357757939... | 1.544667 |
chembl:1640000 | O=C(Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)OC1CCCCC1 | 5f71b2c5ce17b86d68315723e8e33958b2441fba6eaf78a08fd65913b58b40a7 | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | O=C(Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)OC1CCCCC1 | 5f71b2c5ce17b86d68315723e8e33958b2441fba6eaf78a08fd65913b58b40a7 | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | C#Cc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1 | eab195af83446b960db8a12b2e3e3284258ca34381b0e438ee8eaef33f87940d | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | C#Cc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1 | eab195af83446b960db8a12b2e3e3284258ca34381b0e438ee8eaef33f87940d | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3ccc(C)cc3)ccc2[nH]1 | 85029343690a84c65ba6ee1e7ec41a3be289b98023d9b574ca2e2d385239af85 | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3ccc(C)cc3)ccc2[nH]1 | 85029343690a84c65ba6ee1e7ec41a3be289b98023d9b574ca2e2d385239af85 | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | Cc1c(Cl)cccc1N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2 | 6c2ee1d47884d0de1f305ea87f4056b02e1060e519bff2c76fc4ee8a034a65e0 | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | Cc1c(Cl)cccc1N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2 | 6c2ee1d47884d0de1f305ea87f4056b02e1060e519bff2c76fc4ee8a034a65e0 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(C4CCNCC4)c3)ccc2[nH]1 | bb3c35924b53e4f4c93246e7cfee5a19468fee2fb834e0ede045d10ff486062a | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(C4CCNCC4)c3)ccc2[nH]1 | bb3c35924b53e4f4c93246e7cfee5a19468fee2fb834e0ede045d10ff486062a | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | CC(C)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1 | 3f0e80d38f1f3ad69ea9af9b70b9bcd3b29cc7a83dc1dab268c3696c12f9789e | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | CC(C)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1 | 3f0e80d38f1f3ad69ea9af9b70b9bcd3b29cc7a83dc1dab268c3696c12f9789e | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640000 | CC(C)C(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 | 1c18adc5ec265457bb13f996de944cb6025fe3cddd0c4cd8b0374721eed3a014 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640000 | CC(C)C(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 | 1c18adc5ec265457bb13f996de944cb6025fe3cddd0c4cd8b0374721eed3a014 | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3CC3CCCO3)ccc2[nH]1 | 9e5ca312a117233aeb6e1a737eb71fba290456ef243ac3fc81f81fe6860c4efd | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3CC3CCCO3)ccc2[nH]1 | 9e5ca312a117233aeb6e1a737eb71fba290456ef243ac3fc81f81fe6860c4efd | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | C#Cc1cc(Cl)cc(N2C(=O)c3ccccc3C2(O)c2ccc3[nH]c(NC(=O)OC)nc3c2)c1C | b380167f0d29936a3a9f312eb85bdcc29815f596bc4e87d5c3c9eca4ffd03abc | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | C#Cc1cc(Cl)cc(N2C(=O)c3ccccc3C2(O)c2ccc3[nH]c(NC(=O)OC)nc3c2)c1C | b380167f0d29936a3a9f312eb85bdcc29815f596bc4e87d5c3c9eca4ffd03abc | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(OC)c3F)ccc2[nH]1 | b92bafb1fe705486c6da8322c3dd1f4731fa13b262d630697b353408de1c6125 | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(OC)c3F)ccc2[nH]1 | b92bafb1fe705486c6da8322c3dd1f4731fa13b262d630697b353408de1c6125 | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)ccc2[nH]1 | 696b3004a6306d5fbbb15ab0506002c7a3c287cde774479064ed2de90450a5d7 | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)ccc2[nH]1 | 696b3004a6306d5fbbb15ab0506002c7a3c287cde774479064ed2de90450a5d7 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | O=C(Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)OCC1CCNCC1 | be55bcb7f4a87ca36b7b426beaed7fc6b1927b9452b53b193aeace052b153ab9 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | O=C(Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)OCC1CCNCC1 | be55bcb7f4a87ca36b7b426beaed7fc6b1927b9452b53b193aeace052b153ab9 | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(F)c3)cc2N1 | aec55b129b83b950c415614bb17417121aa05cc1ba58f1f819f5161d561e6f1d | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(F)c3)cc2N1 | aec55b129b83b950c415614bb17417121aa05cc1ba58f1f819f5161d561e6f1d | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640000 | CC(C)(CO)COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 | 8991b56f59d28b7e8aaa355c10edb3da0f2ba9c233682aa9ad87f46a783e1af6 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640000 | CC(C)(CO)COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 | 8991b56f59d28b7e8aaa355c10edb3da0f2ba9c233682aa9ad87f46a783e1af6 | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | O=C(Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)N1CCCCC1 | 9db438b834b60c5aa317e33ccdb5b19116ad5421992b51ad12a49ec408b8eebb | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | O=C(Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)N1CCCCC1 | 9db438b834b60c5aa317e33ccdb5b19116ad5421992b51ad12a49ec408b8eebb | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2N1 | 8a6c7b15b9fff72fe4593643d252c532021281f3bd33cc1dea0adfe377c8a618 | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2N1 | 8a6c7b15b9fff72fe4593643d252c532021281f3bd33cc1dea0adfe377c8a618 | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | CCOC1(c2ccc3[nH]c(NC(=O)OC)nc3c2)c2ccccc2C(=O)N1Cc1ccccc1 | 9a8684c33875c0d06e2665f5277b41856991bee5ac32ca8f95a364304b99fc2e | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | CCOC1(c2ccc3[nH]c(NC(=O)OC)nc3c2)c2ccccc2C(=O)N1Cc1ccccc1 | 9a8684c33875c0d06e2665f5277b41856991bee5ac32ca8f95a364304b99fc2e | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3nccs3)ccc2[nH]1 | 70fde0fcfd3f227465ac29701dde6d3b38ca5ae9fea6896cade04ef8d8384f1b | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3nccs3)ccc2[nH]1 | 70fde0fcfd3f227465ac29701dde6d3b38ca5ae9fea6896cade04ef8d8384f1b | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(C#N)c3)ccc2[nH]1 | f8f363e4e59f8f59af526f98e13a7527a90150152db9b89f564c30f12612c53b | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(C#N)c3)ccc2[nH]1 | f8f363e4e59f8f59af526f98e13a7527a90150152db9b89f564c30f12612c53b | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)c(F)c(Cl)c3)ccc2[nH]1 | 3b27c1cddeff278dfc756b5b6b5177e359fd87c2ba0eb4fe5296305b0abe1fa4 | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)c(F)c(Cl)c3)ccc2[nH]1 | 3b27c1cddeff278dfc756b5b6b5177e359fd87c2ba0eb4fe5296305b0abe1fa4 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640000 | O=C1c2ccccc2C(O)(c2ccc3[nH]ncc3c2)N1Cc1ccccc1 | f5b428ce318ec7b66f34a9e19eebfc1ebd5c9527a042bf1e7e74142f95899a82 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640000 | O=C1c2ccccc2C(O)(c2ccc3[nH]ncc3c2)N1Cc1ccccc1 | f5b428ce318ec7b66f34a9e19eebfc1ebd5c9527a042bf1e7e74142f95899a82 | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(Nc4ccccc4)c3)ccc2[nH]1 | 49181c3611340ac597145864880fc8aa8a4157993f9dc7a845d8a140b3277b4b | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(Nc4ccccc4)c3)ccc2[nH]1 | 49181c3611340ac597145864880fc8aa8a4157993f9dc7a845d8a140b3277b4b | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | Nc1ccccc1N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2 | 6c00cab17132ac09ffb6c01cc88eb1469e5978671688727d5e032080daacbe0d | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | Nc1ccccc1N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2 | 6c00cab17132ac09ffb6c01cc88eb1469e5978671688727d5e032080daacbe0d | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
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