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:1528507 | O=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccccn1)c1ccc(F)cc1 | b83c8dc0850f65174fe96f66a1f84de0397280377802229645c01ac3ea3455af | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(-c3ccc(Cl)cc3)no2)nc1",
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2O)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc3nsnc3c2)nc1",
"CC1N=Nc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc21",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccn2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cncn3)cc2)nc1",
"... | [
"8625331fefe11890f8da29c1a505886cd532a3069ee06eee16249d22921fd183",
"20006efd7f8cd0097dfd7331e99af3a584bd8c28efe345ccba6022ea81859053",
"61f9c7cde6705472c0d5081b88bf2dc38f3df8d21c2e21144ac552b8ffc6ec3d",
"68d0b34985ce800cbe6a0c2fb775e82662042b62ca3da2a881683b089be74568",
"ffbce3ff88ba07b54bcd52b13c06d83fd2d... | 1.645333 |
chembl:1528507 | O=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccccn1)c1ccc(F)cc1 | b83c8dc0850f65174fe96f66a1f84de0397280377802229645c01ac3ea3455af | [
"Cc1ccc2sc(C(=O)CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c(C)c2c1",
"COC(=O)c1ccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(-n3cccc3)c2)nc1",
"COc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)(F)F)cc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cc(C... | [
"f8cbf83bb930b57d8f67b22cefbd3973d44d7949c3b4c5575c4dae0e2b30c4b2",
"a04f8c455843a85a974ffbdea1227ea4e55c522290711003c1663d8780181d75",
"928a6fb62f0e114843904bea44ba8dae0e2c4ad7a628560f60e8b7561590216e",
"9eae6fd0ff3e97851ec7f74772186b1df77bed105c485a056aac11732b708397",
"5d873519916006178c7e40b45b43aeaed24... | 1.645333 |
chembl:1528507 | COc1ccc(B(O)O)c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1 | c85291c1498f9b57b0185c07d966a796e63678e32bf2ec980ea35b62cb0d69a4 | [
"Cc1ccc2sc(C(=O)CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c(C)c2c1",
"COC(=O)c1ccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(-n3cccc3)c2)nc1",
"COc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)(F)F)cc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cc(C... | [
"f8cbf83bb930b57d8f67b22cefbd3973d44d7949c3b4c5575c4dae0e2b30c4b2",
"a04f8c455843a85a974ffbdea1227ea4e55c522290711003c1663d8780181d75",
"928a6fb62f0e114843904bea44ba8dae0e2c4ad7a628560f60e8b7561590216e",
"9eae6fd0ff3e97851ec7f74772186b1df77bed105c485a056aac11732b708397",
"5d873519916006178c7e40b45b43aeaed24... | 1.645 |
chembl:1528507 | COc1ccc(B(O)O)c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1 | c85291c1498f9b57b0185c07d966a796e63678e32bf2ec980ea35b62cb0d69a4 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccc(-c3ccccn3)s2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-c3ccsc3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2csc3ccc(Cl)cc23)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(Br)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccc3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2coc3ccccc23)nc1... | [
"eed313e8ab8d7bb759d30fae8288d47084a329e9de3cc25ca4b7d7917bfd9a25",
"c5025e6964a6ee10894bc85a5f8743d1d38c77b61a004378428603533aa5a2ea",
"9d4ef00939ab09fa0bc1ecc4ba715f6649405339dad163a4ebf7c8d936a9d9f9",
"013d3db3e1b15e4b992e541382aba52111efe2b4360f0af9c212ca70bb7b4d2e",
"2b683925f0a909912f8076e39d5ef55d9c8... | 1.645 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(C(=O)O)no2)nc1 | d213bda77e38854cda7e93d0ec834f8d7e51efd733c3fbde3dee22de96920117 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccc(-c3ccccn3)s2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-c3ccsc3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2csc3ccc(Cl)cc23)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(Br)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccc3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2coc3ccccc23)nc1... | [
"eed313e8ab8d7bb759d30fae8288d47084a329e9de3cc25ca4b7d7917bfd9a25",
"c5025e6964a6ee10894bc85a5f8743d1d38c77b61a004378428603533aa5a2ea",
"9d4ef00939ab09fa0bc1ecc4ba715f6649405339dad163a4ebf7c8d936a9d9f9",
"013d3db3e1b15e4b992e541382aba52111efe2b4360f0af9c212ca70bb7b4d2e",
"2b683925f0a909912f8076e39d5ef55d9c8... | 1.644667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(C(=O)O)no2)nc1 | d213bda77e38854cda7e93d0ec834f8d7e51efd733c3fbde3dee22de96920117 | [
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2sccc2c1",
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cnn1-c1ccccc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccc2C(F)(F)F)nc1",
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)no1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)no2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SC... | [
"19049902219925bfbec45f8e5e33fb8bfbc2c6dba08f29a09030eec5b0dd2566",
"35ac4c9a84d6e575e37a5651420e6fc8763867053cead66721dd33dcfdc52272",
"c44fb605dac135d02ac50895fcefb6cd3c6e69bfee43149462e07ad974ca0b84",
"cc4bca0d3f9cc7ac08969b1db7a7f40319ec05bfe7d5c8d0ad4cc13ca665d149",
"21c1bf7e6d49f009b21b0354f46d75924b8... | 1.644667 |
chembl:1528507 | O=C(Nc1ccc(O)cc1)c1ccc(SCc2ccccc2B(O)O)nc1 | 46fce2214c24b21d96b66e7d7027343f1a0e29ad0de833e17e094ef820cc5dcb | [
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2sccc2c1",
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cnn1-c1ccccc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccc2C(F)(F)F)nc1",
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)no1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)no2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SC... | [
"19049902219925bfbec45f8e5e33fb8bfbc2c6dba08f29a09030eec5b0dd2566",
"35ac4c9a84d6e575e37a5651420e6fc8763867053cead66721dd33dcfdc52272",
"c44fb605dac135d02ac50895fcefb6cd3c6e69bfee43149462e07ad974ca0b84",
"cc4bca0d3f9cc7ac08969b1db7a7f40319ec05bfe7d5c8d0ad4cc13ca665d149",
"21c1bf7e6d49f009b21b0354f46d75924b8... | 1.641 |
chembl:1528507 | O=C(Nc1ccc(O)cc1)c1ccc(SCc2ccccc2B(O)O)nc1 | 46fce2214c24b21d96b66e7d7027343f1a0e29ad0de833e17e094ef820cc5dcb | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCCCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1",
"Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc([N+](=O)[O-])cc1",
"Cc1nc(-c2cccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c2)no1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc([N+](=O)[O-])cc2)nc1",
"O=C(CSc1... | [
"2102eb746bf197d223ee406a35b3d8775b0db4f3d34f7cc0f942db586a97a6dc",
"d68567579941c4657b9cf4a5dfb4fece4fb4e514e3110b85316d85d97e8791a4",
"677516f33a5bbc212b76cfbf0d9d593f721e8d3149e9665a0967148f592f5523",
"e7c860ea8fc180b54cc89cb02e0d129c966077c40066f585b21ca7167a5bc4a9",
"247e469bc1feb574061166082c04e3e8e88... | 1.641 |
chembl:1528507 | CC1(C)OB(c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)OC1(C)C | 790dacc0dc4d55495740bd6dd36a3a198db00b3adf4bfc9bc954a39eefca629c | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCCCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1",
"Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc([N+](=O)[O-])cc1",
"Cc1nc(-c2cccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c2)no1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc([N+](=O)[O-])cc2)nc1",
"O=C(CSc1... | [
"2102eb746bf197d223ee406a35b3d8775b0db4f3d34f7cc0f942db586a97a6dc",
"d68567579941c4657b9cf4a5dfb4fece4fb4e514e3110b85316d85d97e8791a4",
"677516f33a5bbc212b76cfbf0d9d593f721e8d3149e9665a0967148f592f5523",
"e7c860ea8fc180b54cc89cb02e0d129c966077c40066f585b21ca7167a5bc4a9",
"247e469bc1feb574061166082c04e3e8e88... | 1.64 |
chembl:1528507 | CC1(C)OB(c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)OC1(C)C | 790dacc0dc4d55495740bd6dd36a3a198db00b3adf4bfc9bc954a39eefca629c | [
"CS(=O)(=O)c1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2nc3ccccc3s2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccsc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(OC(F)(F)F)cc2)nc1",
"CCOP(=O)(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)OCC",
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2)nc1",
"Cc1ccc(... | [
"e4ecd489cb3da67d9f109b0b4fc6eb114fe9c7b384645625af32e1b41aa004a3",
"c2afdc0d6244006a0086e4c171f54d9599300b398e565a90bcd50b5822c2df5c",
"bc7d948c783bbe5e3931bdfcd3605546314c307ccd0713520a586d4d5057a564",
"181ecae3770cc8b1ec043246e2c3219ddb1d649295f80d26483bd2e192d12f63",
"f239e2fc51681d0e68fd335a6be1707189a... | 1.64 |
chembl:1528507 | O=C(Nc1ccc(F)cn1)c1cnc(SCc2ccccc2B(O)O)nc1 | 9ec963379dc835af8f1e1e2a49399effe3f6db88a671fd7eed3039c26ba48e8e | [
"CS(=O)(=O)c1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2nc3ccccc3s2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccsc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(OC(F)(F)F)cc2)nc1",
"CCOP(=O)(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)OCC",
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2)nc1",
"Cc1ccc(... | [
"e4ecd489cb3da67d9f109b0b4fc6eb114fe9c7b384645625af32e1b41aa004a3",
"c2afdc0d6244006a0086e4c171f54d9599300b398e565a90bcd50b5822c2df5c",
"bc7d948c783bbe5e3931bdfcd3605546314c307ccd0713520a586d4d5057a564",
"181ecae3770cc8b1ec043246e2c3219ddb1d649295f80d26483bd2e192d12f63",
"f239e2fc51681d0e68fd335a6be1707189a... | 1.639667 |
chembl:1528507 | O=C(Nc1ccc(F)cn1)c1cnc(SCc2ccccc2B(O)O)nc1 | 9ec963379dc835af8f1e1e2a49399effe3f6db88a671fd7eed3039c26ba48e8e | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1",
"Cc1nc(-c2cnccn2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(SCc2ccccc2B(O)O)nc1",
"N#Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(OC(F)(F)F)c2)nc1",
"O=C(Nc1ccc(F)c(C(=O)... | [
"3de29b1f644b9ce68892400206164db3497d554fec04748d2d19c4e2525fc35d",
"e12d09d398ddc61657753e3ceb70372bf88dc71ddd61c3e413c6395bb4d3f26a",
"b555f4cda4d69abcdcd37322a49065d0df9467dcefd085299918119adfb52095",
"13d756039f3d66bd2ea84861771ac784df91598f173e5b88b8cb4a05a29cc568",
"29fc584c8427e1d5b9cf6c297240172fd28... | 1.639667 |
chembl:1528507 | O=C(Nc1ccc(F)cn1)c1cnc(SCc2ccccc2B(O)O)c(Cl)c1 | 38b7384f3ae44638f235f00d21947040f75ad8d4e3cf6e75d2d88a651f0578cb | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1",
"Cc1nc(-c2cnccn2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(SCc2ccccc2B(O)O)nc1",
"N#Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(OC(F)(F)F)c2)nc1",
"O=C(Nc1ccc(F)c(C(=O)... | [
"3de29b1f644b9ce68892400206164db3497d554fec04748d2d19c4e2525fc35d",
"e12d09d398ddc61657753e3ceb70372bf88dc71ddd61c3e413c6395bb4d3f26a",
"b555f4cda4d69abcdcd37322a49065d0df9467dcefd085299918119adfb52095",
"13d756039f3d66bd2ea84861771ac784df91598f173e5b88b8cb4a05a29cc568",
"29fc584c8427e1d5b9cf6c297240172fd28... | 1.634333 |
chembl:1528507 | O=C(Nc1ccc(F)cn1)c1cnc(SCc2ccccc2B(O)O)c(Cl)c1 | 38b7384f3ae44638f235f00d21947040f75ad8d4e3cf6e75d2d88a651f0578cb | [
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(C(F)(F)F)cc1",
"Cc1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1F",
"Cc1ccc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCOc2ccccc2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccncc1",
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)cs1",
"CC(C)(C)c... | [
"16d8204e3028eb33f1b1390f3e0cedc83fc881f352792e6f87864174dc87a768",
"6c1b03485702f36e5301d94250ec152789525eb540fc1d6d8b56c25367dfbf5a",
"c4b2320cf6d77b7c3afe815cb8b0424c0ce66af8af01c515fabaacae9809da5c",
"1b3fc1763a933d2359771753a5cdda09360796560a9af6691d758784111e8d1d",
"1c8479cd76030b58a089cdd961764e275c9... | 1.634333 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2-c2nn[nH]n2)nc1 | 851933b1fccfc0b8cbc1ec2a2b107fbd1aac6e38556e5a5cdf47f12c56735d06 | [
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(C(F)(F)F)cc1",
"Cc1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1F",
"Cc1ccc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCOc2ccccc2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccncc1",
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)cs1",
"CC(C)(C)c... | [
"16d8204e3028eb33f1b1390f3e0cedc83fc881f352792e6f87864174dc87a768",
"6c1b03485702f36e5301d94250ec152789525eb540fc1d6d8b56c25367dfbf5a",
"c4b2320cf6d77b7c3afe815cb8b0424c0ce66af8af01c515fabaacae9809da5c",
"1b3fc1763a933d2359771753a5cdda09360796560a9af6691d758784111e8d1d",
"1c8479cd76030b58a089cdd961764e275c9... | 1.633667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2-c2nn[nH]n2)nc1 | 851933b1fccfc0b8cbc1ec2a2b107fbd1aac6e38556e5a5cdf47f12c56735d06 | [
"Cn1c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)nc2ccccc21",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCOCC2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cccc3c2OCCCO3)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3c(cc2B(O)O)OCO3)nc1",
"COc1cc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c(B(O)O)cc1OC",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3nsnc3cc2Cl)nc1",
"O=C(N... | [
"adbc0a259827084166fa2e02e716d8e86ad73182f21a1c959ef457b8f11aa432",
"dff7f9548f10bf4f950d840bd16758796909de3e902cc0921f74160fe8c154ee",
"fe418d95cf7ca24a0a79130a516c4118854e98a79f9cfe33963fd63c597ccf5b",
"a414c3cd85e3210c2adb1eb135805c19557a64697165f1e8fd66b16cf7b14a02",
"b67fca46b03834b8a0301d3eb9aaa7a586d... | 1.633667 |
chembl:1528507 | O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2c(c1)OCCO2 | 81227f7cb6f92ccdf52efe2b4cb8a996ebb3fe0fe753a8ba7a429ee641f1a118 | [
"Cn1c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)nc2ccccc21",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCOCC2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cccc3c2OCCCO3)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3c(cc2B(O)O)OCO3)nc1",
"COc1cc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c(B(O)O)cc1OC",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3nsnc3cc2Cl)nc1",
"O=C(N... | [
"adbc0a259827084166fa2e02e716d8e86ad73182f21a1c959ef457b8f11aa432",
"dff7f9548f10bf4f950d840bd16758796909de3e902cc0921f74160fe8c154ee",
"fe418d95cf7ca24a0a79130a516c4118854e98a79f9cfe33963fd63c597ccf5b",
"a414c3cd85e3210c2adb1eb135805c19557a64697165f1e8fd66b16cf7b14a02",
"b67fca46b03834b8a0301d3eb9aaa7a586d... | 1.632 |
chembl:1528507 | O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2c(c1)OCCO2 | 81227f7cb6f92ccdf52efe2b4cb8a996ebb3fe0fe753a8ba7a429ee641f1a118 | [
"Cc1noc(-c2ccccc2)c1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(F)c1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)F)cc1",
"CCCCCc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cn1)c1ccc([S+]([O-])Cc2ccccc2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(-c2cccs... | [
"397b815eb190b88b2784bc8fb744c544c48ddc4b744e6bcb09a3d38bd8fbd74c",
"3cd2ffba2b97bd94038e5f7f08610faea5c0e1d63db23f58f7e9838f95559329",
"a4f6c1a2fac775874c6bf6b099806e1b438639126418e794151d403c7fa160b5",
"7633cb4cfe5e86d87389eb0d6b734e0190041c18643b47ff0de03c6798c295fa",
"0fbaac53c4ccd2b33b15d60864f8aeadf0a... | 1.632 |
chembl:1528507 | O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(Cl)c1 | 26b19c3337982bcdfe94545bbf1e4ea9f81c4182a41911a7cd5dc9ef06d1c677 | [
"Cc1noc(-c2ccccc2)c1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(F)c1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)F)cc1",
"CCCCCc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cn1)c1ccc([S+]([O-])Cc2ccccc2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(-c2cccs... | [
"397b815eb190b88b2784bc8fb744c544c48ddc4b744e6bcb09a3d38bd8fbd74c",
"3cd2ffba2b97bd94038e5f7f08610faea5c0e1d63db23f58f7e9838f95559329",
"a4f6c1a2fac775874c6bf6b099806e1b438639126418e794151d403c7fa160b5",
"7633cb4cfe5e86d87389eb0d6b734e0190041c18643b47ff0de03c6798c295fa",
"0fbaac53c4ccd2b33b15d60864f8aeadf0a... | 1.631 |
chembl:1528507 | O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(Cl)c1 | 26b19c3337982bcdfe94545bbf1e4ea9f81c4182a41911a7cd5dc9ef06d1c677 | [
"Nc1nc(N)c2nc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cnc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(-c3ccc(Cl)cc3)no2)nc1",
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2O)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc3nsnc3c2)nc1",
"CC1N=Nc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc21",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccn2)nc1",
... | [
"b334b0618619d03c07172e1562859394059b01d6a79b12171d7c4c8afc5e8345",
"8625331fefe11890f8da29c1a505886cd532a3069ee06eee16249d22921fd183",
"20006efd7f8cd0097dfd7331e99af3a584bd8c28efe345ccba6022ea81859053",
"61f9c7cde6705472c0d5081b88bf2dc38f3df8d21c2e21144ac552b8ffc6ec3d",
"68d0b34985ce800cbe6a0c2fb775e826620... | 1.631 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc3nonc3c2)nc1 | 418cffd723e67f0d214c0053ad40e7ce8385b6742cf9579dedf18ea1d85a0dd9 | [
"Nc1nc(N)c2nc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cnc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(-c3ccc(Cl)cc3)no2)nc1",
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2O)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc3nsnc3c2)nc1",
"CC1N=Nc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc21",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccn2)nc1",
... | [
"b334b0618619d03c07172e1562859394059b01d6a79b12171d7c4c8afc5e8345",
"8625331fefe11890f8da29c1a505886cd532a3069ee06eee16249d22921fd183",
"20006efd7f8cd0097dfd7331e99af3a584bd8c28efe345ccba6022ea81859053",
"61f9c7cde6705472c0d5081b88bf2dc38f3df8d21c2e21144ac552b8ffc6ec3d",
"68d0b34985ce800cbe6a0c2fb775e826620... | 1.630667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc3nonc3c2)nc1 | 418cffd723e67f0d214c0053ad40e7ce8385b6742cf9579dedf18ea1d85a0dd9 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccn3)cc2)nc1",
"Cc1ccc2sc(C(=O)CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c(C)c2c1",
"COC(=O)c1ccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(-n3cccc3)c2)nc1",
"COc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)(... | [
"a5ebea43a6904ace3bb52acfbbbc45a80d3e9116cf4dcadf1e29a5d00d124bb9",
"f8cbf83bb930b57d8f67b22cefbd3973d44d7949c3b4c5575c4dae0e2b30c4b2",
"a04f8c455843a85a974ffbdea1227ea4e55c522290711003c1663d8780181d75",
"928a6fb62f0e114843904bea44ba8dae0e2c4ad7a628560f60e8b7561590216e",
"9eae6fd0ff3e97851ec7f74772186b1df77... | 1.630667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2O)nc1 | 8827d5be1e2c916c870932b080283c8c910314deb03b9f087e7a9b09204c80b9 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccn3)cc2)nc1",
"Cc1ccc2sc(C(=O)CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c(C)c2c1",
"COC(=O)c1ccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(-n3cccc3)c2)nc1",
"COc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)(... | [
"a5ebea43a6904ace3bb52acfbbbc45a80d3e9116cf4dcadf1e29a5d00d124bb9",
"f8cbf83bb930b57d8f67b22cefbd3973d44d7949c3b4c5575c4dae0e2b30c4b2",
"a04f8c455843a85a974ffbdea1227ea4e55c522290711003c1663d8780181d75",
"928a6fb62f0e114843904bea44ba8dae0e2c4ad7a628560f60e8b7561590216e",
"9eae6fd0ff3e97851ec7f74772186b1df77... | 1.627 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2O)nc1 | 8827d5be1e2c916c870932b080283c8c910314deb03b9f087e7a9b09204c80b9 | [
"O=C(O)c1ccc(NC(=O)c2ccc(SCc3ccccc3B(O)O)nc2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccc(-c3ccccn3)s2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-c3ccsc3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2csc3ccc(Cl)cc23)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(Br)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccc3)cc2)nc1... | [
"38aad613a282d1ea50f27c922eb803fca547c3c71ada12096c6a7044b1152bec",
"eed313e8ab8d7bb759d30fae8288d47084a329e9de3cc25ca4b7d7917bfd9a25",
"c5025e6964a6ee10894bc85a5f8743d1d38c77b61a004378428603533aa5a2ea",
"9d4ef00939ab09fa0bc1ecc4ba715f6649405339dad163a4ebf7c8d936a9d9f9",
"013d3db3e1b15e4b992e541382aba52111e... | 1.627 |
chembl:1528507 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1 | 090bca1359e93512db2e7daf097a30c00b0b5d3a8c0cafe4f945df5e6b65729c | [
"O=C(O)c1ccc(NC(=O)c2ccc(SCc3ccccc3B(O)O)nc2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccc(-c3ccccn3)s2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-c3ccsc3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2csc3ccc(Cl)cc23)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(Br)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccc3)cc2)nc1... | [
"38aad613a282d1ea50f27c922eb803fca547c3c71ada12096c6a7044b1152bec",
"eed313e8ab8d7bb759d30fae8288d47084a329e9de3cc25ca4b7d7917bfd9a25",
"c5025e6964a6ee10894bc85a5f8743d1d38c77b61a004378428603533aa5a2ea",
"9d4ef00939ab09fa0bc1ecc4ba715f6649405339dad163a4ebf7c8d936a9d9f9",
"013d3db3e1b15e4b992e541382aba52111e... | 1.627 |
chembl:1528507 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1 | 090bca1359e93512db2e7daf097a30c00b0b5d3a8c0cafe4f945df5e6b65729c | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCN(C(=O)OCc3ccccc3)CC2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2sccc2c1",
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cnn1-c1ccccc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccc2C(F)(F)F)nc1",
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)no1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c... | [
"282f34ca711ff6c70e6462fc0b14f311e0205c58ebab4735b975961b1c0b4e75",
"19049902219925bfbec45f8e5e33fb8bfbc2c6dba08f29a09030eec5b0dd2566",
"35ac4c9a84d6e575e37a5651420e6fc8763867053cead66721dd33dcfdc52272",
"c44fb605dac135d02ac50895fcefb6cd3c6e69bfee43149462e07ad974ca0b84",
"cc4bca0d3f9cc7ac08969b1db7a7f40319e... | 1.627 |
chembl:1528507 | CC1(C)OB(c2ccccc2CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C | 103615af64d6c6a4d9e17d5bd9fc8d5a2ff2f7e7cafe04d344695ef7f6646c65 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCN(C(=O)OCc3ccccc3)CC2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2sccc2c1",
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cnn1-c1ccccc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccc2C(F)(F)F)nc1",
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)no1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c... | [
"282f34ca711ff6c70e6462fc0b14f311e0205c58ebab4735b975961b1c0b4e75",
"19049902219925bfbec45f8e5e33fb8bfbc2c6dba08f29a09030eec5b0dd2566",
"35ac4c9a84d6e575e37a5651420e6fc8763867053cead66721dd33dcfdc52272",
"c44fb605dac135d02ac50895fcefb6cd3c6e69bfee43149462e07ad974ca0b84",
"cc4bca0d3f9cc7ac08969b1db7a7f40319e... | 1.627 |
chembl:1528507 | CC1(C)OB(c2ccccc2CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C | 103615af64d6c6a4d9e17d5bd9fc8d5a2ff2f7e7cafe04d344695ef7f6646c65 | [
"Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1",
"Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc([N+](=O)[O-])cc1",
"Cc1nc(-c2cccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c2)no1",
"O... | [
"445c1bb5feecf66500b4a3822dc01af9a452608e248549fa81d3c614d3accaf2",
"2102eb746bf197d223ee406a35b3d8775b0db4f3d34f7cc0f942db586a97a6dc",
"d68567579941c4657b9cf4a5dfb4fece4fb4e514e3110b85316d85d97e8791a4",
"677516f33a5bbc212b76cfbf0d9d593f721e8d3149e9665a0967148f592f5523",
"e7c860ea8fc180b54cc89cb02e0d129c966... | 1.627 |
chembl:1528507 | O=C(Nc1ccc(F)cn1)c1ccc(SCc2ccccc2B(O)O)nc1 | 4fafba4b140db9b38c0639b2e754dcba3b1082132df6b7bf7e70334162bcebe5 | [
"Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1",
"Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc([N+](=O)[O-])cc1",
"Cc1nc(-c2cccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c2)no1",
"O... | [
"445c1bb5feecf66500b4a3822dc01af9a452608e248549fa81d3c614d3accaf2",
"2102eb746bf197d223ee406a35b3d8775b0db4f3d34f7cc0f942db586a97a6dc",
"d68567579941c4657b9cf4a5dfb4fece4fb4e514e3110b85316d85d97e8791a4",
"677516f33a5bbc212b76cfbf0d9d593f721e8d3149e9665a0967148f592f5523",
"e7c860ea8fc180b54cc89cb02e0d129c966... | 1.626 |
chembl:1528507 | O=C(Nc1ccc(F)cn1)c1ccc(SCc2ccccc2B(O)O)nc1 | 4fafba4b140db9b38c0639b2e754dcba3b1082132df6b7bf7e70334162bcebe5 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SC=[N+]([O-])O)nc1",
"CS(=O)(=O)c1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2nc3ccccc3s2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccsc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(OC(F)(F)F)cc2)nc1",
"CCOP(=O)(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)OCC",
"O=C(Nc1ccc(... | [
"eba6365f108b255b4cb242c2154a449bde12c25b897e0c5227550c2186c4e182",
"e4ecd489cb3da67d9f109b0b4fc6eb114fe9c7b384645625af32e1b41aa004a3",
"c2afdc0d6244006a0086e4c171f54d9599300b398e565a90bcd50b5822c2df5c",
"bc7d948c783bbe5e3931bdfcd3605546314c307ccd0713520a586d4d5057a564",
"181ecae3770cc8b1ec043246e2c3219ddb1... | 1.626 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc3c2OCCCO3)nc1 | 13f89dfd84b7359e08e3dac814157de99d6f03e4a25d6cc37ad6b29a0f19e32a | [
"O=C(Nc1ccc(F)cc1)c1ccc(SC=[N+]([O-])O)nc1",
"CS(=O)(=O)c1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2nc3ccccc3s2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccsc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(OC(F)(F)F)cc2)nc1",
"CCOP(=O)(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)OCC",
"O=C(Nc1ccc(... | [
"eba6365f108b255b4cb242c2154a449bde12c25b897e0c5227550c2186c4e182",
"e4ecd489cb3da67d9f109b0b4fc6eb114fe9c7b384645625af32e1b41aa004a3",
"c2afdc0d6244006a0086e4c171f54d9599300b398e565a90bcd50b5822c2df5c",
"bc7d948c783bbe5e3931bdfcd3605546314c307ccd0713520a586d4d5057a564",
"181ecae3770cc8b1ec043246e2c3219ddb1... | 1.623667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc3c2OCCCO3)nc1 | 13f89dfd84b7359e08e3dac814157de99d6f03e4a25d6cc37ad6b29a0f19e32a | [
"Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1",
"Cc1nc(-c2cnccn2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(SCc2ccccc2B(O)O)nc1",
"N#Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(... | [
"d8fc5bf9e47b594e053508239a8bdf7dc750e3922a06eecbeb6ba9195ac299f6",
"3de29b1f644b9ce68892400206164db3497d554fec04748d2d19c4e2525fc35d",
"e12d09d398ddc61657753e3ceb70372bf88dc71ddd61c3e413c6395bb4d3f26a",
"b555f4cda4d69abcdcd37322a49065d0df9467dcefd085299918119adfb52095",
"13d756039f3d66bd2ea84861771ac784df9... | 1.623667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2)nc1 | 2b20c51835d8490a11b22b7244a85d2aac07682a9682479281e0c83eccfd5d91 | [
"Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1",
"Cc1nc(-c2cnccn2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(SCc2ccccc2B(O)O)nc1",
"N#Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(... | [
"d8fc5bf9e47b594e053508239a8bdf7dc750e3922a06eecbeb6ba9195ac299f6",
"3de29b1f644b9ce68892400206164db3497d554fec04748d2d19c4e2525fc35d",
"e12d09d398ddc61657753e3ceb70372bf88dc71ddd61c3e413c6395bb4d3f26a",
"b555f4cda4d69abcdcd37322a49065d0df9467dcefd085299918119adfb52095",
"13d756039f3d66bd2ea84861771ac784df9... | 1.622 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2)nc1 | 2b20c51835d8490a11b22b7244a85d2aac07682a9682479281e0c83eccfd5d91 | [
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)sc2ccccc12",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(C(F)(F)F)cc1",
"Cc1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1F",
"Cc1ccc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCOc2ccccc2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccncc1",
"Cc1nc(-c2... | [
"102a9a13e6c0be32b146cd9668705092b805e86654371704bf065890e3c30bf3",
"16d8204e3028eb33f1b1390f3e0cedc83fc881f352792e6f87864174dc87a768",
"6c1b03485702f36e5301d94250ec152789525eb540fc1d6d8b56c25367dfbf5a",
"c4b2320cf6d77b7c3afe815cb8b0424c0ce66af8af01c515fabaacae9809da5c",
"1b3fc1763a933d2359771753a5cdda09360... | 1.622 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCCc2ccccc2B(O)O)nc1 | bbeef7f92da6670b2d9573a9b3dd2e575ea40816bab3011c1ca9a270e68eeaf4 | [
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)sc2ccccc12",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(C(F)(F)F)cc1",
"Cc1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1F",
"Cc1ccc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCOc2ccccc2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccncc1",
"Cc1nc(-c2... | [
"102a9a13e6c0be32b146cd9668705092b805e86654371704bf065890e3c30bf3",
"16d8204e3028eb33f1b1390f3e0cedc83fc881f352792e6f87864174dc87a768",
"6c1b03485702f36e5301d94250ec152789525eb540fc1d6d8b56c25367dfbf5a",
"c4b2320cf6d77b7c3afe815cb8b0424c0ce66af8af01c515fabaacae9809da5c",
"1b3fc1763a933d2359771753a5cdda09360... | 1.622 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCCc2ccccc2B(O)O)nc1 | bbeef7f92da6670b2d9573a9b3dd2e575ea40816bab3011c1ca9a270e68eeaf4 | [
"CC(C)(C)c1cc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc(C(C)(C)C)c1O",
"Cn1c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)nc2ccccc21",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCOCC2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cccc3c2OCCCO3)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3c(cc2B(O)O)OCO3)nc1",
"COc1cc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c(B(O... | [
"c90fbdeca8dc84a9524f8f06d561ef202cd3e260aa2041286a7fa25b64301177",
"adbc0a259827084166fa2e02e716d8e86ad73182f21a1c959ef457b8f11aa432",
"dff7f9548f10bf4f950d840bd16758796909de3e902cc0921f74160fe8c154ee",
"fe418d95cf7ca24a0a79130a516c4118854e98a79f9cfe33963fd63c597ccf5b",
"a414c3cd85e3210c2adb1eb135805c19557... | 1.622 |
chembl:1528507 | O=C(Nc1ccncc1)c1ccc(SCc2ccccc2B(O)O)nc1 | 3f200dda2b4771e8a8be4eb69e6f6cb9439a6e00701182a4631bb5bde99abac1 | [
"CC(C)(C)c1cc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc(C(C)(C)C)c1O",
"Cn1c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)nc2ccccc21",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCOCC2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cccc3c2OCCCO3)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3c(cc2B(O)O)OCO3)nc1",
"COc1cc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c(B(O... | [
"c90fbdeca8dc84a9524f8f06d561ef202cd3e260aa2041286a7fa25b64301177",
"adbc0a259827084166fa2e02e716d8e86ad73182f21a1c959ef457b8f11aa432",
"dff7f9548f10bf4f950d840bd16758796909de3e902cc0921f74160fe8c154ee",
"fe418d95cf7ca24a0a79130a516c4118854e98a79f9cfe33963fd63c597ccf5b",
"a414c3cd85e3210c2adb1eb135805c19557... | 1.617667 |
chembl:1528507 | O=C(Nc1ccncc1)c1ccc(SCc2ccccc2B(O)O)nc1 | 3f200dda2b4771e8a8be4eb69e6f6cb9439a6e00701182a4631bb5bde99abac1 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccco2)nc1",
"Cc1noc(-c2ccccc2)c1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(F)c1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)F)cc1",
"CCCCCc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cn1)c1ccc([S+]([O-])Cc2ccccc2)nc1",
"... | [
"d10e831a8cc6f8954c9c8ea0b4f90e1fac8b169723d449fe772a4b037bdfb78d",
"397b815eb190b88b2784bc8fb744c544c48ddc4b744e6bcb09a3d38bd8fbd74c",
"3cd2ffba2b97bd94038e5f7f08610faea5c0e1d63db23f58f7e9838f95559329",
"a4f6c1a2fac775874c6bf6b099806e1b438639126418e794151d403c7fa160b5",
"7633cb4cfe5e86d87389eb0d6b734e01900... | 1.617667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(Br)cc3c2OCC3)nc1 | 0973657e2ded0429d8afd006a56c7a5754344aba1365089ccd76941a9fc89c69 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccco2)nc1",
"Cc1noc(-c2ccccc2)c1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(F)c1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)F)cc1",
"CCCCCc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cn1)c1ccc([S+]([O-])Cc2ccccc2)nc1",
"... | [
"d10e831a8cc6f8954c9c8ea0b4f90e1fac8b169723d449fe772a4b037bdfb78d",
"397b815eb190b88b2784bc8fb744c544c48ddc4b744e6bcb09a3d38bd8fbd74c",
"3cd2ffba2b97bd94038e5f7f08610faea5c0e1d63db23f58f7e9838f95559329",
"a4f6c1a2fac775874c6bf6b099806e1b438639126418e794151d403c7fa160b5",
"7633cb4cfe5e86d87389eb0d6b734e01900... | 1.617667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(Br)cc3c2OCC3)nc1 | 0973657e2ded0429d8afd006a56c7a5754344aba1365089ccd76941a9fc89c69 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccc(-c3ccccc3)s2)nc1",
"Nc1nc(N)c2nc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cnc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(-c3ccc(Cl)cc3)no2)nc1",
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2O)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc3nsnc3c2)nc1",
"CC1N=Nc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3... | [
"854e1aa1e434d8b41cf4287df617699b3c996382463b7ea964b49bfab1678843",
"b334b0618619d03c07172e1562859394059b01d6a79b12171d7c4c8afc5e8345",
"8625331fefe11890f8da29c1a505886cd532a3069ee06eee16249d22921fd183",
"20006efd7f8cd0097dfd7331e99af3a584bd8c28efe345ccba6022ea81859053",
"61f9c7cde6705472c0d5081b88bf2dc38f3... | 1.617667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCCO2)nc1 | a4ef674faee53ef620e7c277817fa27fef7a4be256c1f8829c6b2d063fa2cf74 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccc(-c3ccccc3)s2)nc1",
"Nc1nc(N)c2nc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cnc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(-c3ccc(Cl)cc3)no2)nc1",
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2O)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc3nsnc3c2)nc1",
"CC1N=Nc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3... | [
"854e1aa1e434d8b41cf4287df617699b3c996382463b7ea964b49bfab1678843",
"b334b0618619d03c07172e1562859394059b01d6a79b12171d7c4c8afc5e8345",
"8625331fefe11890f8da29c1a505886cd532a3069ee06eee16249d22921fd183",
"20006efd7f8cd0097dfd7331e99af3a584bd8c28efe345ccba6022ea81859053",
"61f9c7cde6705472c0d5081b88bf2dc38f3... | 1.617333 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCCO2)nc1 | a4ef674faee53ef620e7c277817fa27fef7a4be256c1f8829c6b2d063fa2cf74 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cncn3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccn3)cc2)nc1",
"Cc1ccc2sc(C(=O)CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c(C)c2c1",
"COC(=O)c1ccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(-n3cccc3)c2)nc1",
"COc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc... | [
"2c936aa4f2c264c3b9face6c6b4cd10aeb1bde097bbb81bf12f6c68a4b3f47af",
"a5ebea43a6904ace3bb52acfbbbc45a80d3e9116cf4dcadf1e29a5d00d124bb9",
"f8cbf83bb930b57d8f67b22cefbd3973d44d7949c3b4c5575c4dae0e2b30c4b2",
"a04f8c455843a85a974ffbdea1227ea4e55c522290711003c1663d8780181d75",
"928a6fb62f0e114843904bea44ba8dae0e2... | 1.617333 |
chembl:1528507 | CC1(C)OB(c2ccccc2CCSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C | 94f0647e18c23294ec0bdd9712ba4f2c42ce608de9262c4429f47bee20f4804d | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cncn3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccn3)cc2)nc1",
"Cc1ccc2sc(C(=O)CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c(C)c2c1",
"COC(=O)c1ccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(-n3cccc3)c2)nc1",
"COc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc... | [
"2c936aa4f2c264c3b9face6c6b4cd10aeb1bde097bbb81bf12f6c68a4b3f47af",
"a5ebea43a6904ace3bb52acfbbbc45a80d3e9116cf4dcadf1e29a5d00d124bb9",
"f8cbf83bb930b57d8f67b22cefbd3973d44d7949c3b4c5575c4dae0e2b30c4b2",
"a04f8c455843a85a974ffbdea1227ea4e55c522290711003c1663d8780181d75",
"928a6fb62f0e114843904bea44ba8dae0e2... | 1.615333 |
chembl:1528507 | CC1(C)OB(c2ccccc2CCSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C | 94f0647e18c23294ec0bdd9712ba4f2c42ce608de9262c4429f47bee20f4804d | [
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1",
"O=C(O)c1ccc(NC(=O)c2ccc(SCc3ccccc3B(O)O)nc2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccc(-c3ccccn3)s2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-c3ccsc3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2csc3ccc(Cl)cc23)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)c... | [
"6e816166cd809c04b879c2bc604220c304a38d840ab3e09648dd08727de39454",
"38aad613a282d1ea50f27c922eb803fca547c3c71ada12096c6a7044b1152bec",
"eed313e8ab8d7bb759d30fae8288d47084a329e9de3cc25ca4b7d7917bfd9a25",
"c5025e6964a6ee10894bc85a5f8743d1d38c77b61a004378428603533aa5a2ea",
"9d4ef00939ab09fa0bc1ecc4ba715f66494... | 1.615333 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCCCCB(O)O)nc1 | aea2e5a3eb7cdc546ce5e96993fe4e5607501594f336d0b3bdb046c7015ff07d | [
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1",
"O=C(O)c1ccc(NC(=O)c2ccc(SCc3ccccc3B(O)O)nc2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccc(-c3ccccn3)s2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-c3ccsc3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2csc3ccc(Cl)cc23)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)c... | [
"6e816166cd809c04b879c2bc604220c304a38d840ab3e09648dd08727de39454",
"38aad613a282d1ea50f27c922eb803fca547c3c71ada12096c6a7044b1152bec",
"eed313e8ab8d7bb759d30fae8288d47084a329e9de3cc25ca4b7d7917bfd9a25",
"c5025e6964a6ee10894bc85a5f8743d1d38c77b61a004378428603533aa5a2ea",
"9d4ef00939ab09fa0bc1ecc4ba715f66494... | 1.613667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCCCCB(O)O)nc1 | aea2e5a3eb7cdc546ce5e96993fe4e5607501594f336d0b3bdb046c7015ff07d | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2coc3ccccc23)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCN(C(=O)OCc3ccccc3)CC2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2sccc2c1",
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cnn1-c1ccccc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccc2C(F)(F)F)nc1",
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F... | [
"d1da4e7e6c7bedddfb86b60121f51ec8133c89e7dea52beb8ea372372d7cee73",
"282f34ca711ff6c70e6462fc0b14f311e0205c58ebab4735b975961b1c0b4e75",
"19049902219925bfbec45f8e5e33fb8bfbc2c6dba08f29a09030eec5b0dd2566",
"35ac4c9a84d6e575e37a5651420e6fc8763867053cead66721dd33dcfdc52272",
"c44fb605dac135d02ac50895fcefb6cd3c6... | 1.613667 |
chembl:1528507 | Cn1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)nc2ccccc21 | c533bc803dd24dfe2a459a9c7be5d1e765cf1c59d5e78666ea3b1eee23241e24 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2coc3ccccc23)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCN(C(=O)OCc3ccccc3)CC2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2sccc2c1",
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cnn1-c1ccccc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccc2C(F)(F)F)nc1",
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F... | [
"d1da4e7e6c7bedddfb86b60121f51ec8133c89e7dea52beb8ea372372d7cee73",
"282f34ca711ff6c70e6462fc0b14f311e0205c58ebab4735b975961b1c0b4e75",
"19049902219925bfbec45f8e5e33fb8bfbc2c6dba08f29a09030eec5b0dd2566",
"35ac4c9a84d6e575e37a5651420e6fc8763867053cead66721dd33dcfdc52272",
"c44fb605dac135d02ac50895fcefb6cd3c6... | 1.613333 |
chembl:1528507 | Cn1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)nc2ccccc21 | c533bc803dd24dfe2a459a9c7be5d1e765cf1c59d5e78666ea3b1eee23241e24 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc3ccccc3o2)nc1",
"Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1",
"Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc([N+](=O)[O-])cc1",
"Cc1n... | [
"f46afe85b48e6e1e93a98a8cd2b616745b74f475472ac1919c99832987f9312a",
"445c1bb5feecf66500b4a3822dc01af9a452608e248549fa81d3c614d3accaf2",
"2102eb746bf197d223ee406a35b3d8775b0db4f3d34f7cc0f942db586a97a6dc",
"d68567579941c4657b9cf4a5dfb4fece4fb4e514e3110b85316d85d97e8791a4",
"677516f33a5bbc212b76cfbf0d9d593f721... | 1.613333 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCC2COc3ccccc3O2)nc1 | 52bc362d7061d50f857f2515c54af6e8afdf866f5ae375039d358fac2f07acd7 | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc3ccccc3o2)nc1",
"Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1",
"Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc([N+](=O)[O-])cc1",
"Cc1n... | [
"f46afe85b48e6e1e93a98a8cd2b616745b74f475472ac1919c99832987f9312a",
"445c1bb5feecf66500b4a3822dc01af9a452608e248549fa81d3c614d3accaf2",
"2102eb746bf197d223ee406a35b3d8775b0db4f3d34f7cc0f942db586a97a6dc",
"d68567579941c4657b9cf4a5dfb4fece4fb4e514e3110b85316d85d97e8791a4",
"677516f33a5bbc212b76cfbf0d9d593f721... | 1.612333 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCC2COc3ccccc3O2)nc1 | 52bc362d7061d50f857f2515c54af6e8afdf866f5ae375039d358fac2f07acd7 | [
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(C(F)(F)F)c1",
"O=C(Nc1ccc(F)cc1)c1ccc(SC=[N+]([O-])O)nc1",
"CS(=O)(=O)c1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2nc3ccccc3s2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccsc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(OC(F)(F)F)cc2)nc1",
"C... | [
"5558d83eea29f2a3c7dd9d3f55157328eb468b1359e00bdd3350c731ed1ff590",
"eba6365f108b255b4cb242c2154a449bde12c25b897e0c5227550c2186c4e182",
"e4ecd489cb3da67d9f109b0b4fc6eb114fe9c7b384645625af32e1b41aa004a3",
"c2afdc0d6244006a0086e4c171f54d9599300b398e565a90bcd50b5822c2df5c",
"bc7d948c783bbe5e3931bdfcd3605546314... | 1.612333 |
chembl:1528507 | COC(=O)c1ccccc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1 | 5dfe63ac42d80956ab0dc390309e7eaf3bcb1d64c2bdb3629c6f73c6f4dc3c0a | [
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(C(F)(F)F)c1",
"O=C(Nc1ccc(F)cc1)c1ccc(SC=[N+]([O-])O)nc1",
"CS(=O)(=O)c1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2nc3ccccc3s2)nc1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccsc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(OC(F)(F)F)cc2)nc1",
"C... | [
"5558d83eea29f2a3c7dd9d3f55157328eb468b1359e00bdd3350c731ed1ff590",
"eba6365f108b255b4cb242c2154a449bde12c25b897e0c5227550c2186c4e182",
"e4ecd489cb3da67d9f109b0b4fc6eb114fe9c7b384645625af32e1b41aa004a3",
"c2afdc0d6244006a0086e4c171f54d9599300b398e565a90bcd50b5822c2df5c",
"bc7d948c783bbe5e3931bdfcd3605546314... | 1.612333 |
chembl:1528507 | COC(=O)c1ccccc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1 | 5dfe63ac42d80956ab0dc390309e7eaf3bcb1d64c2bdb3629c6f73c6f4dc3c0a | [
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2)nc1",
"Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1",
"Cc1nc(-c2cnccn2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(SCc2ccccc2B(O)O)nc1",
"N#Cc1ccc(C(=O)CSc2ccc(C(=... | [
"4c99c8172560f826a736cebf4f0cbc829d680ebb5ffeed96b05ae16981eb3282",
"d8fc5bf9e47b594e053508239a8bdf7dc750e3922a06eecbeb6ba9195ac299f6",
"3de29b1f644b9ce68892400206164db3497d554fec04748d2d19c4e2525fc35d",
"e12d09d398ddc61657753e3ceb70372bf88dc71ddd61c3e413c6395bb4d3f26a",
"b555f4cda4d69abcdcd37322a49065d0df9... | 1.612333 |
chembl:1528507 | Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)sc2ccc(Cl)cc12 | 5a58c52efd32e226632e5e85fa0f22ca2f0ee795c1395d703cb0440406c1068f | [
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2)nc1",
"Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1",
"Cc1nc(-c2cnccn2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(SCc2ccccc2B(O)O)nc1",
"N#Cc1ccc(C(=O)CSc2ccc(C(=... | [
"4c99c8172560f826a736cebf4f0cbc829d680ebb5ffeed96b05ae16981eb3282",
"d8fc5bf9e47b594e053508239a8bdf7dc750e3922a06eecbeb6ba9195ac299f6",
"3de29b1f644b9ce68892400206164db3497d554fec04748d2d19c4e2525fc35d",
"e12d09d398ddc61657753e3ceb70372bf88dc71ddd61c3e413c6395bb4d3f26a",
"b555f4cda4d69abcdcd37322a49065d0df9... | 1.612 |
chembl:1528507 | Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)sc2ccc(Cl)cc12 | 5a58c52efd32e226632e5e85fa0f22ca2f0ee795c1395d703cb0440406c1068f | [
"O=C(Nc1ccc(F)c(C(=O)O)c1)c1ccc(SCc2ccccc2B(O)O)nc1",
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)sc2ccccc12",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(C(F)(F)F)cc1",
"Cc1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1F",
"Cc1ccc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCOc2ccccc2)nc1",
"O... | [
"420ac31d2214d474a17d995c361112b38e9bc69d64d2d4c7a0bf2f891419c020",
"102a9a13e6c0be32b146cd9668705092b805e86654371704bf065890e3c30bf3",
"16d8204e3028eb33f1b1390f3e0cedc83fc881f352792e6f87864174dc87a768",
"6c1b03485702f36e5301d94250ec152789525eb540fc1d6d8b56c25367dfbf5a",
"c4b2320cf6d77b7c3afe815cb8b0424c0ce... | 1.612 |
chembl:1528507 | O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(Br)c1 | 15448fdcb749431ca87583cbc18aa1f693f2ead5b8b9ee3da63537516cac7da6 | [
"O=C(Nc1ccc(F)c(C(=O)O)c1)c1ccc(SCc2ccccc2B(O)O)nc1",
"Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)sc2ccccc12",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(C(F)(F)F)cc1",
"Cc1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1F",
"Cc1ccc2cc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)ccc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCCOc2ccccc2)nc1",
"O... | [
"420ac31d2214d474a17d995c361112b38e9bc69d64d2d4c7a0bf2f891419c020",
"102a9a13e6c0be32b146cd9668705092b805e86654371704bf065890e3c30bf3",
"16d8204e3028eb33f1b1390f3e0cedc83fc881f352792e6f87864174dc87a768",
"6c1b03485702f36e5301d94250ec152789525eb540fc1d6d8b56c25367dfbf5a",
"c4b2320cf6d77b7c3afe815cb8b0424c0ce... | 1.610667 |
chembl:1528507 | O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(Br)c1 | 15448fdcb749431ca87583cbc18aa1f693f2ead5b8b9ee3da63537516cac7da6 | [
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)cs1",
"CC(C)(C)c1cc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc(C(C)(C)C)c1O",
"Cn1c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)nc2ccccc21",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCOCC2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cccc3c2OCCCO3)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3c(cc2B(O)O)... | [
"67528011876dd317575adf8dca914e7c16753a9c0e12e47ee5068a5b30ea7439",
"c90fbdeca8dc84a9524f8f06d561ef202cd3e260aa2041286a7fa25b64301177",
"adbc0a259827084166fa2e02e716d8e86ad73182f21a1c959ef457b8f11aa432",
"dff7f9548f10bf4f950d840bd16758796909de3e902cc0921f74160fe8c154ee",
"fe418d95cf7ca24a0a79130a516c4118854... | 1.610667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(B(O)O)cc2)nc1 | 109d243a1673295b6da508a630d3c6aaa5feadc83fbf1f14a63daaf3c10c993b | [
"Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)cs1",
"CC(C)(C)c1cc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc(C(C)(C)C)c1O",
"Cn1c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)nc2ccccc21",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCOCC2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cccc3c2OCCCO3)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3c(cc2B(O)O)... | [
"67528011876dd317575adf8dca914e7c16753a9c0e12e47ee5068a5b30ea7439",
"c90fbdeca8dc84a9524f8f06d561ef202cd3e260aa2041286a7fa25b64301177",
"adbc0a259827084166fa2e02e716d8e86ad73182f21a1c959ef457b8f11aa432",
"dff7f9548f10bf4f950d840bd16758796909de3e902cc0921f74160fe8c154ee",
"fe418d95cf7ca24a0a79130a516c4118854... | 1.61 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(B(O)O)cc2)nc1 | 109d243a1673295b6da508a630d3c6aaa5feadc83fbf1f14a63daaf3c10c993b | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3nsnc3cc2Cl)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccco2)nc1",
"Cc1noc(-c2ccccc2)c1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(F)c1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)F)cc1",
"CCCCCc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=... | [
"8555490fc4df4a434cb0e3836e4b7663ad5233be3c771a4d99d8236c3a953085",
"d10e831a8cc6f8954c9c8ea0b4f90e1fac8b169723d449fe772a4b037bdfb78d",
"397b815eb190b88b2784bc8fb744c544c48ddc4b744e6bcb09a3d38bd8fbd74c",
"3cd2ffba2b97bd94038e5f7f08610faea5c0e1d63db23f58f7e9838f95559329",
"a4f6c1a2fac775874c6bf6b099806e1b438... | 1.61 |
chembl:1528507 | O=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccncc1)c1ccc(F)cc1 | 2ec99ae24ab79487f327409d9a58cfbd3fed0ab8c166cbc93f8e7d2488230c8b | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3nsnc3cc2Cl)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccco2)nc1",
"Cc1noc(-c2ccccc2)c1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(F)c1",
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)F)cc1",
"CCCCCc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=... | [
"8555490fc4df4a434cb0e3836e4b7663ad5233be3c771a4d99d8236c3a953085",
"d10e831a8cc6f8954c9c8ea0b4f90e1fac8b169723d449fe772a4b037bdfb78d",
"397b815eb190b88b2784bc8fb744c544c48ddc4b744e6bcb09a3d38bd8fbd74c",
"3cd2ffba2b97bd94038e5f7f08610faea5c0e1d63db23f58f7e9838f95559329",
"a4f6c1a2fac775874c6bf6b099806e1b438... | 1.61 |
chembl:1528507 | O=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccncc1)c1ccc(F)cc1 | 2ec99ae24ab79487f327409d9a58cfbd3fed0ab8c166cbc93f8e7d2488230c8b | [
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(-c2cccs2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccc(-c3ccccc3)s2)nc1",
"Nc1nc(N)c2nc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cnc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(-c3ccc(Cl)cc3)no2)nc1",
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2O)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc... | [
"ace6247f1dfe82c3ff1da4d54cadf7348c4f8fc59952ecb0239b71356cd3c8e2",
"854e1aa1e434d8b41cf4287df617699b3c996382463b7ea964b49bfab1678843",
"b334b0618619d03c07172e1562859394059b01d6a79b12171d7c4c8afc5e8345",
"8625331fefe11890f8da29c1a505886cd532a3069ee06eee16249d22921fd183",
"20006efd7f8cd0097dfd7331e99af3a584b... | 1.61 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc3ccc(Br)cc3o2)nc1 | 1a7d1d49193a690947768793e9fa2481d69e20adb78a12bef891fe982d2a68ef | [
"O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(-c2cccs2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccc(-c3ccccc3)s2)nc1",
"Nc1nc(N)c2nc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cnc2n1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc(-c3ccc(Cl)cc3)no2)nc1",
"O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2O)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc... | [
"ace6247f1dfe82c3ff1da4d54cadf7348c4f8fc59952ecb0239b71356cd3c8e2",
"854e1aa1e434d8b41cf4287df617699b3c996382463b7ea964b49bfab1678843",
"b334b0618619d03c07172e1562859394059b01d6a79b12171d7c4c8afc5e8345",
"8625331fefe11890f8da29c1a505886cd532a3069ee06eee16249d22921fd183",
"20006efd7f8cd0097dfd7331e99af3a584b... | 1.608667 |
chembl:1528507 | O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc3ccc(Br)cc3o2)nc1 | 1a7d1d49193a690947768793e9fa2481d69e20adb78a12bef891fe982d2a68ef | [
"O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2ccccn2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cncn3)cc2)nc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccn3)cc2)nc1",
"Cc1ccc2sc(C(=O)CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c(C)c2c1",
"COC(=O)c1ccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1",
"O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(-n3cccc3)c2)nc1",
... | [
"ffbce3ff88ba07b54bcd52b13c06d83fd2dca6e08636f5868cea1a594c6c5431",
"2c936aa4f2c264c3b9face6c6b4cd10aeb1bde097bbb81bf12f6c68a4b3f47af",
"a5ebea43a6904ace3bb52acfbbbc45a80d3e9116cf4dcadf1e29a5d00d124bb9",
"f8cbf83bb930b57d8f67b22cefbd3973d44d7949c3b4c5575c4dae0e2b30c4b2",
"a04f8c455843a85a974ffbdea1227ea4e55... | 1.608667 |
chembl:1528623 | O=C(c1ccccc1-c1cccs1)N1C2CCC1C(COc1ccc(F)cn1)C2 | 8b9c8cd21b79b3c42a0851c7438ba1736be5cfac2a30fb9fc3ff8764bed832c8 | [
"Cc1ccc(C(=O)N2C3CCC2C(COc2ccccn2)C3)c(-n2nccn2)n1",
"Cc1ccc(C(=O)N2C3CCC2C(COc2nccc(C(F)(F)F)n2)C3)c(-n2nccn2)n1",
"Cc1cc(C)nc(OCC2CC3CCC2N3C(=O)c2ccc(C)nc2-n2nccn2)n1",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2",
"Cc1ccc2nccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccn2ccnc2c1C(=O)N1C2CCC1C(COc1c... | [
"8cf62ab90226119046e3cb3a7154a8867bdf1d30da12cf4c73d6c2cf31ce4729",
"63e5f5d544ab2dd60cdfe624c583725d7be7430cefb333c678ec7061b868896b",
"2b8c02902d2f3c6a9ccf486c1220ab2b48822aeafee58748db4e242fef3d04ca",
"d94db68cefb332689168cbfd14ab6d50f89f728034b8e6c8de5187cf86df45d3",
"e958358280dce37a463d061032e29c68a16... | 1.685 |
chembl:1528623 | O=C(c1ccccc1-c1cccs1)N1C2CCC1C(COc1ccc(F)cn1)C2 | 8b9c8cd21b79b3c42a0851c7438ba1736be5cfac2a30fb9fc3ff8764bed832c8 | [
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(F)cn1)C2",
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1cnc3ccccc3n1)C2",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cnccn2)C3)n1",
"CCOc1ncc(-c2ccccc2)cc1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COC(=O)c1cnc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1",... | [
"1dc92dac322cafa93f066deaecf37843451f1f38f1f5a093ce6cdff154d24f50",
"61611e5a16d66b1b35b9ee02c63c8540270c28b014f0894789c1a7b8879ceb1c",
"09cb13eaf193692e39cc3183c06ceba07a4286fbaeda4627fed41570663984c1",
"cd797d064c76d299c8c9b41b2766591a4d5daa2262efeeab5a350f926365283e",
"f4fb1ed2df616dcb13ed4bbc598e86e154c... | 1.685 |
chembl:1528623 | Cc1cc(C)nc(OCC2CC3CCC2N3C(=O)c2ccccc2-c2cccs2)n1 | f3b0f8c3bcf731eaa20f4b1b8e88fec6068ba5f5d92a9fd1b3a354d9c833a886 | [
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(F)cn1)C2",
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1cnc3ccccc3n1)C2",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cnccn2)C3)n1",
"CCOc1ncc(-c2ccccc2)cc1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COC(=O)c1cnc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1",... | [
"1dc92dac322cafa93f066deaecf37843451f1f38f1f5a093ce6cdff154d24f50",
"61611e5a16d66b1b35b9ee02c63c8540270c28b014f0894789c1a7b8879ceb1c",
"09cb13eaf193692e39cc3183c06ceba07a4286fbaeda4627fed41570663984c1",
"cd797d064c76d299c8c9b41b2766591a4d5daa2262efeeab5a350f926365283e",
"f4fb1ed2df616dcb13ed4bbc598e86e154c... | 1.675 |
chembl:1528623 | Cc1cc(C)nc(OCC2CC3CCC2N3C(=O)c2ccccc2-c2cccs2)n1 | f3b0f8c3bcf731eaa20f4b1b8e88fec6068ba5f5d92a9fd1b3a354d9c833a886 | [
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2ccc(F)cn2)C3)n1",
"Cc1coc(-c2ccc(C)nc2C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc2ncc(C)n2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1ncc(C(F)(F)F)cn1)C2",
"COc1cccc(-c2c(C)cnn2C)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"O=C(c1nc2ccccc2[nH]1)... | [
"5d4403ad386547bcba1ba024fd2445a3a92b8caff2484185ed0d3b249c84ffc3",
"b0b3168b4170993c8431f6ce2280394127f98fcacb422ca22012ff9ef5c5b861",
"6825e7beabb278b00dfc6c7ebdc8c4c9e2fa78a3f307a24c572c15c2ccfabe79",
"98964c15c9acf35c22dc1d014fbffc114c58178b0af6f9a36b9253f576befcda",
"6c9cb367b275a634cb4095ebb2ab7f6168d... | 1.675 |
chembl:1528623 | CCOc1ccc2ccccc2c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2 | 77e57994433926c410210f603297ba95a948f6f4fb6282843b2ae999216b935f | [
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2ccc(F)cn2)C3)n1",
"Cc1coc(-c2ccc(C)nc2C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc2ncc(C)n2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1ncc(C(F)(F)F)cn1)C2",
"COc1cccc(-c2c(C)cnn2C)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"O=C(c1nc2ccccc2[nH]1)... | [
"5d4403ad386547bcba1ba024fd2445a3a92b8caff2484185ed0d3b249c84ffc3",
"b0b3168b4170993c8431f6ce2280394127f98fcacb422ca22012ff9ef5c5b861",
"6825e7beabb278b00dfc6c7ebdc8c4c9e2fa78a3f307a24c572c15c2ccfabe79",
"98964c15c9acf35c22dc1d014fbffc114c58178b0af6f9a36b9253f576befcda",
"6c9cb367b275a634cb4095ebb2ab7f6168d... | 1.673667 |
chembl:1528623 | CCOc1ccc2ccccc2c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2 | 77e57994433926c410210f603297ba95a948f6f4fb6282843b2ae999216b935f | [
"CCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccncn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2ncc(C(F)(F)F)cn2)C3)n1",
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C... | [
"40435856f94f24c747098de3efdb17a97a131b832dfc7b041b97990cc471f209",
"044d1c0bc4b04fe457f6bf55d8f7cf479e69aa6c7059d8721b792764429549c6",
"89930909d6fa3919baedfc9715ad4ab38904f07519acd1e989298aa64d7056e7",
"415999c57362169c3175f63f495c5c99c70468338f1f4a4a02d11c65cee361fe",
"3681e2e80df961ea6c6913cbc4210c3c51d... | 1.673667 |
chembl:1528623 | COc1cccc(-n2nccn2)c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2 | 7f450afee7153d950cb9aed718ebca75ee527bab8669eea1d2927ebe3d319b06 | [
"CCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccncn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2ncc(C(F)(F)F)cn2)C3)n1",
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C... | [
"40435856f94f24c747098de3efdb17a97a131b832dfc7b041b97990cc471f209",
"044d1c0bc4b04fe457f6bf55d8f7cf479e69aa6c7059d8721b792764429549c6",
"89930909d6fa3919baedfc9715ad4ab38904f07519acd1e989298aa64d7056e7",
"415999c57362169c3175f63f495c5c99c70468338f1f4a4a02d11c65cee361fe",
"3681e2e80df961ea6c6913cbc4210c3c51d... | 1.672333 |
chembl:1528623 | COc1cccc(-n2nccn2)c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2 | 7f450afee7153d950cb9aed718ebca75ee527bab8669eea1d2927ebe3d319b06 | [
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccnn2)C3)n1",
"CN(c1cnc(C(F)(F)F)cn1)C1CC2CCC1N2C(=O)c1cccc(F)c1-c1ncccn1",
"CCOc1ccnc(Cl)c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1",
"O=C(c1cccc(F)c1-c1ccnnc1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"COc1c(F)cccc1C(=O)N1... | [
"96f2147056fb0dd194524eb0ca901fe41858e297da984fe4b1b75e8bf073d78e",
"8e43077cb76b57f77f592c35d9c8814cda81696da4b10d44e2b392e1ca263462",
"789d07cde0f56daaa9339ad1aec7b6f6f6436c22b7d078256809a8484a508068",
"80101f4f7a5fede239dedf39c500921e45c84cb244df3dfb40e7befb00d66ecb",
"e921ccd1898af4d7c7829e8120e77c95c1c... | 1.672333 |
chembl:1528623 | Cc1ccc(OCC2CC3CCC2N3C(=O)c2cc(C)ccc2-n2nccn2)nc1 | 9ef1c36e96e6840a244a6d0579d3ccd40976311e70303f8b39ec5c2c836e8de9 | [
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccnn2)C3)n1",
"CN(c1cnc(C(F)(F)F)cn1)C1CC2CCC1N2C(=O)c1cccc(F)c1-c1ncccn1",
"CCOc1ccnc(Cl)c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1",
"O=C(c1cccc(F)c1-c1ccnnc1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"COc1c(F)cccc1C(=O)N1... | [
"96f2147056fb0dd194524eb0ca901fe41858e297da984fe4b1b75e8bf073d78e",
"8e43077cb76b57f77f592c35d9c8814cda81696da4b10d44e2b392e1ca263462",
"789d07cde0f56daaa9339ad1aec7b6f6f6436c22b7d078256809a8484a508068",
"80101f4f7a5fede239dedf39c500921e45c84cb244df3dfb40e7befb00d66ecb",
"e921ccd1898af4d7c7829e8120e77c95c1c... | 1.67 |
chembl:1528623 | Cc1ccc(OCC2CC3CCC2N3C(=O)c2cc(C)ccc2-n2nccn2)nc1 | 9ef1c36e96e6840a244a6d0579d3ccd40976311e70303f8b39ec5c2c836e8de9 | [
"Cc1ccc(C(=O)N2C3CCC2C(COc2nccc(C(F)(F)F)n2)C3)c(-n2nccn2)n1",
"Cc1cc(C)nc(OCC2CC3CCC2N3C(=O)c2ccc(C)nc2-n2nccn2)n1",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2",
"Cc1ccc2nccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccn2ccnc2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccc(N2CCNCC2)c(C(=O)N2C3CCC2C(COc2cccc... | [
"63e5f5d544ab2dd60cdfe624c583725d7be7430cefb333c678ec7061b868896b",
"2b8c02902d2f3c6a9ccf486c1220ab2b48822aeafee58748db4e242fef3d04ca",
"d94db68cefb332689168cbfd14ab6d50f89f728034b8e6c8de5187cf86df45d3",
"e958358280dce37a463d061032e29c68a168803e94062a7562d68d020f372796",
"515ea2ffa8807a7f0a6787e40ea05eeadb5... | 1.67 |
chembl:1528623 | CCOc1ccc2ccccc2c1C(=O)N1C2CCC1C(COc1nc(C)cc(C)n1)C2 | db59c14215ec6911526ffa2f293f0846fd9c33831d17c9fc110ee0454258b74a | [
"Cc1ccc(C(=O)N2C3CCC2C(COc2nccc(C(F)(F)F)n2)C3)c(-n2nccn2)n1",
"Cc1cc(C)nc(OCC2CC3CCC2N3C(=O)c2ccc(C)nc2-n2nccn2)n1",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2",
"Cc1ccc2nccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccn2ccnc2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccc(N2CCNCC2)c(C(=O)N2C3CCC2C(COc2cccc... | [
"63e5f5d544ab2dd60cdfe624c583725d7be7430cefb333c678ec7061b868896b",
"2b8c02902d2f3c6a9ccf486c1220ab2b48822aeafee58748db4e242fef3d04ca",
"d94db68cefb332689168cbfd14ab6d50f89f728034b8e6c8de5187cf86df45d3",
"e958358280dce37a463d061032e29c68a168803e94062a7562d68d020f372796",
"515ea2ffa8807a7f0a6787e40ea05eeadb5... | 1.663667 |
chembl:1528623 | CCOc1ccc2ccccc2c1C(=O)N1C2CCC1C(COc1nc(C)cc(C)n1)C2 | db59c14215ec6911526ffa2f293f0846fd9c33831d17c9fc110ee0454258b74a | [
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1cnc3ccccc3n1)C2",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cnccn2)C3)n1",
"CCOc1ncc(-c2ccccc2)cc1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COC(=O)c1cnc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ncc(F)... | [
"61611e5a16d66b1b35b9ee02c63c8540270c28b014f0894789c1a7b8879ceb1c",
"09cb13eaf193692e39cc3183c06ceba07a4286fbaeda4627fed41570663984c1",
"cd797d064c76d299c8c9b41b2766591a4d5daa2262efeeab5a350f926365283e",
"f4fb1ed2df616dcb13ed4bbc598e86e154c2b00f6adece9224846c878b4f2600",
"fc30614a06906da50ef26facdc1824dde53... | 1.663667 |
chembl:1528623 | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2nc(C)cc(C)n2)C3)c1 | 9e6ae7e39ed5f6d3a37176d9352d4b48da1fcd0bb283de0b7b80fb29144bdb51 | [
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1cnc3ccccc3n1)C2",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cnccn2)C3)n1",
"CCOc1ncc(-c2ccccc2)cc1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COC(=O)c1cnc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ncc(F)... | [
"61611e5a16d66b1b35b9ee02c63c8540270c28b014f0894789c1a7b8879ceb1c",
"09cb13eaf193692e39cc3183c06ceba07a4286fbaeda4627fed41570663984c1",
"cd797d064c76d299c8c9b41b2766591a4d5daa2262efeeab5a350f926365283e",
"f4fb1ed2df616dcb13ed4bbc598e86e154c2b00f6adece9224846c878b4f2600",
"fc30614a06906da50ef26facdc1824dde53... | 1.660667 |
chembl:1528623 | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2nc(C)cc(C)n2)C3)c1 | 9e6ae7e39ed5f6d3a37176d9352d4b48da1fcd0bb283de0b7b80fb29144bdb51 | [
"Cc1coc(-c2ccc(C)nc2C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc2ncc(C)n2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1ncc(C(F)(F)F)cn1)C2",
"COc1cccc(-c2c(C)cnn2C)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"O=C(c1nc2ccccc2[nH]1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(N2CCN(C)CC2)... | [
"b0b3168b4170993c8431f6ce2280394127f98fcacb422ca22012ff9ef5c5b861",
"6825e7beabb278b00dfc6c7ebdc8c4c9e2fa78a3f307a24c572c15c2ccfabe79",
"98964c15c9acf35c22dc1d014fbffc114c58178b0af6f9a36b9253f576befcda",
"6c9cb367b275a634cb4095ebb2ab7f6168d34c9e60f9e5b0ada8b654da7820b6",
"ff399b820cb3201b68c2d6b88b386d824aa... | 1.660667 |
chembl:1528623 | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cc(C)nc(C(F)(F)F)n2)C3)c1 | 1574af41d90e7f7c9249e7774d929d0a5a8cb61ebf112fbe6e481723609056c8 | [
"Cc1coc(-c2ccc(C)nc2C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc2ncc(C)n2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1ncc(C(F)(F)F)cn1)C2",
"COc1cccc(-c2c(C)cnn2C)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"O=C(c1nc2ccccc2[nH]1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(N2CCN(C)CC2)... | [
"b0b3168b4170993c8431f6ce2280394127f98fcacb422ca22012ff9ef5c5b861",
"6825e7beabb278b00dfc6c7ebdc8c4c9e2fa78a3f307a24c572c15c2ccfabe79",
"98964c15c9acf35c22dc1d014fbffc114c58178b0af6f9a36b9253f576befcda",
"6c9cb367b275a634cb4095ebb2ab7f6168d34c9e60f9e5b0ada8b654da7820b6",
"ff399b820cb3201b68c2d6b88b386d824aa... | 1.658333 |
chembl:1528623 | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cc(C)nc(C(F)(F)F)n2)C3)c1 | 1574af41d90e7f7c9249e7774d929d0a5a8cb61ebf112fbe6e481723609056c8 | [
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccncn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2ncc(C(F)(F)F)cn2)C3)n1",
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccnn2C)C3)n1",
"Cc1ccc(N2CCOCC2)c(C(=O)N2C3C... | [
"044d1c0bc4b04fe457f6bf55d8f7cf479e69aa6c7059d8721b792764429549c6",
"89930909d6fa3919baedfc9715ad4ab38904f07519acd1e989298aa64d7056e7",
"415999c57362169c3175f63f495c5c99c70468338f1f4a4a02d11c65cee361fe",
"3681e2e80df961ea6c6913cbc4210c3c51d5ed170599dfe37a24d74d93670018",
"0d0020e25910a43ee85f87dbcb7222c4e82... | 1.658333 |
chembl:1528623 | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c1 | 78e09309c015c500847680f873c092e492990100c2f34c1dec923b91aa02049d | [
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccncn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2ncc(C(F)(F)F)cn2)C3)n1",
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccnn2C)C3)n1",
"Cc1ccc(N2CCOCC2)c(C(=O)N2C3C... | [
"044d1c0bc4b04fe457f6bf55d8f7cf479e69aa6c7059d8721b792764429549c6",
"89930909d6fa3919baedfc9715ad4ab38904f07519acd1e989298aa64d7056e7",
"415999c57362169c3175f63f495c5c99c70468338f1f4a4a02d11c65cee361fe",
"3681e2e80df961ea6c6913cbc4210c3c51d5ed170599dfe37a24d74d93670018",
"0d0020e25910a43ee85f87dbcb7222c4e82... | 1.658333 |
chembl:1528623 | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c1 | 78e09309c015c500847680f873c092e492990100c2f34c1dec923b91aa02049d | [
"CN(c1cnc(C(F)(F)F)cn1)C1CC2CCC1N2C(=O)c1cccc(F)c1-c1ncccn1",
"CCOc1ccnc(Cl)c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1",
"O=C(c1cccc(F)c1-c1ccnnc1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2",
"Cc1ccc(C(=O)N2C3CCC... | [
"8e43077cb76b57f77f592c35d9c8814cda81696da4b10d44e2b392e1ca263462",
"789d07cde0f56daaa9339ad1aec7b6f6f6436c22b7d078256809a8484a508068",
"80101f4f7a5fede239dedf39c500921e45c84cb244df3dfb40e7befb00d66ecb",
"e921ccd1898af4d7c7829e8120e77c95c1c534456e4d2742ae11c3b3dff3baea",
"b97f4a41a5cedfb00c3157f3b9e94037650... | 1.658333 |
chembl:1528623 | CCOc1ccc2ccccc2c1C(=O)N1C2CCC1C(COc1ccccn1)C2 | ff1046fdfdeac85c303f7054407dacf70f884befd174e87abc334ab65453de14 | [
"CN(c1cnc(C(F)(F)F)cn1)C1CC2CCC1N2C(=O)c1cccc(F)c1-c1ncccn1",
"CCOc1ccnc(Cl)c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1",
"O=C(c1cccc(F)c1-c1ccnnc1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2",
"Cc1ccc(C(=O)N2C3CCC... | [
"8e43077cb76b57f77f592c35d9c8814cda81696da4b10d44e2b392e1ca263462",
"789d07cde0f56daaa9339ad1aec7b6f6f6436c22b7d078256809a8484a508068",
"80101f4f7a5fede239dedf39c500921e45c84cb244df3dfb40e7befb00d66ecb",
"e921ccd1898af4d7c7829e8120e77c95c1c534456e4d2742ae11c3b3dff3baea",
"b97f4a41a5cedfb00c3157f3b9e94037650... | 1.655667 |
chembl:1528623 | CCOc1ccc2ccccc2c1C(=O)N1C2CCC1C(COc1ccccn1)C2 | ff1046fdfdeac85c303f7054407dacf70f884befd174e87abc334ab65453de14 | [
"Cc1cc(C)nc(OCC2CC3CCC2N3C(=O)c2ccc(C)nc2-n2nccn2)n1",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2",
"Cc1ccc2nccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccn2ccnc2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccc(N2CCNCC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(F)cn1)C2",
"Cc... | [
"2b8c02902d2f3c6a9ccf486c1220ab2b48822aeafee58748db4e242fef3d04ca",
"d94db68cefb332689168cbfd14ab6d50f89f728034b8e6c8de5187cf86df45d3",
"e958358280dce37a463d061032e29c68a168803e94062a7562d68d020f372796",
"515ea2ffa8807a7f0a6787e40ea05eeadb5601cef8c45a785cc877ac4bede677",
"0fc0e284b6f14795dd5431215829a32c441... | 1.655667 |
chembl:1528623 | Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c1 | fb21787fb3364bd92ae593ef20a2d6ed201b1e2956a12d12488a7ae0e192b62a | [
"Cc1cc(C)nc(OCC2CC3CCC2N3C(=O)c2ccc(C)nc2-n2nccn2)n1",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2",
"Cc1ccc2nccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccn2ccnc2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccc(N2CCNCC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(F)cn1)C2",
"Cc... | [
"2b8c02902d2f3c6a9ccf486c1220ab2b48822aeafee58748db4e242fef3d04ca",
"d94db68cefb332689168cbfd14ab6d50f89f728034b8e6c8de5187cf86df45d3",
"e958358280dce37a463d061032e29c68a168803e94062a7562d68d020f372796",
"515ea2ffa8807a7f0a6787e40ea05eeadb5601cef8c45a785cc877ac4bede677",
"0fc0e284b6f14795dd5431215829a32c441... | 1.655333 |
chembl:1528623 | Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c1 | fb21787fb3364bd92ae593ef20a2d6ed201b1e2956a12d12488a7ae0e192b62a | [
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1cnc3ccccc3n1)C2",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cnccn2)C3)n1",
"CCOc1ncc(-c2ccccc2)cc1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COC(=O)c1cnc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ncc(F)cn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C... | [
"09cb13eaf193692e39cc3183c06ceba07a4286fbaeda4627fed41570663984c1",
"cd797d064c76d299c8c9b41b2766591a4d5daa2262efeeab5a350f926365283e",
"f4fb1ed2df616dcb13ed4bbc598e86e154c2b00f6adece9224846c878b4f2600",
"fc30614a06906da50ef26facdc1824dde53eb44f09950784e41ca8bf3375f5cf",
"36109ccd9045a0bcccf71ab97db1b74a977... | 1.655333 |
chembl:1528623 | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccc(C(F)(F)F)n2)C3)c1 | 2b18fc1a8dcd77bb08b98c74643a19178cec49d758db10fd003ecb799b702b5e | [
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1cnc3ccccc3n1)C2",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cnccn2)C3)n1",
"CCOc1ncc(-c2ccccc2)cc1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COC(=O)c1cnc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ncc(F)cn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C... | [
"09cb13eaf193692e39cc3183c06ceba07a4286fbaeda4627fed41570663984c1",
"cd797d064c76d299c8c9b41b2766591a4d5daa2262efeeab5a350f926365283e",
"f4fb1ed2df616dcb13ed4bbc598e86e154c2b00f6adece9224846c878b4f2600",
"fc30614a06906da50ef26facdc1824dde53eb44f09950784e41ca8bf3375f5cf",
"36109ccd9045a0bcccf71ab97db1b74a977... | 1.654333 |
chembl:1528623 | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccc(C(F)(F)F)n2)C3)c1 | 2b18fc1a8dcd77bb08b98c74643a19178cec49d758db10fd003ecb799b702b5e | [
"Cc1ccc2ncc(C)n2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1ncc(C(F)(F)F)cn1)C2",
"COc1cccc(-c2c(C)cnn2C)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"O=C(c1nc2ccccc2[nH]1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(N2CCN(C)CC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"CCOc1ccc(C)nc1C(=... | [
"6825e7beabb278b00dfc6c7ebdc8c4c9e2fa78a3f307a24c572c15c2ccfabe79",
"98964c15c9acf35c22dc1d014fbffc114c58178b0af6f9a36b9253f576befcda",
"6c9cb367b275a634cb4095ebb2ab7f6168d34c9e60f9e5b0ada8b654da7820b6",
"ff399b820cb3201b68c2d6b88b386d824aa8686b1bfdffca007e0038fe75d732",
"cbb8f3bd86c4cc9f3ebd57d0bdcd6bd5c40... | 1.654333 |
chembl:1528623 | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccc(C)n2)C3)c1 | f13cab27c3e8551083f150fb179f02eec54c2f50e77cb0a11f51f6d879318e79 | [
"Cc1ccc2ncc(C)n2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1ncc(C(F)(F)F)cn1)C2",
"COc1cccc(-c2c(C)cnn2C)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"O=C(c1nc2ccccc2[nH]1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(N2CCN(C)CC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"CCOc1ccc(C)nc1C(=... | [
"6825e7beabb278b00dfc6c7ebdc8c4c9e2fa78a3f307a24c572c15c2ccfabe79",
"98964c15c9acf35c22dc1d014fbffc114c58178b0af6f9a36b9253f576befcda",
"6c9cb367b275a634cb4095ebb2ab7f6168d34c9e60f9e5b0ada8b654da7820b6",
"ff399b820cb3201b68c2d6b88b386d824aa8686b1bfdffca007e0038fe75d732",
"cbb8f3bd86c4cc9f3ebd57d0bdcd6bd5c40... | 1.653667 |
chembl:1528623 | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccc(C)n2)C3)c1 | f13cab27c3e8551083f150fb179f02eec54c2f50e77cb0a11f51f6d879318e79 | [
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2ncc(C(F)(F)F)cn2)C3)n1",
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccnn2C)C3)n1",
"Cc1ccc(N2CCOCC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3C... | [
"89930909d6fa3919baedfc9715ad4ab38904f07519acd1e989298aa64d7056e7",
"415999c57362169c3175f63f495c5c99c70468338f1f4a4a02d11c65cee361fe",
"3681e2e80df961ea6c6913cbc4210c3c51d5ed170599dfe37a24d74d93670018",
"0d0020e25910a43ee85f87dbcb7222c4e82730d8c8f60343a92a11836ae8069f",
"26ed93e3488d6848a5d64cab7d440bd8f08... | 1.653667 |
chembl:1528623 | O=C(c1ccccc1-n1nccn1)N1C2CCC1C(COc1ccc(F)cn1)C2 | 96b74a2cae493a9223c5e5796f57a3c521dc8389d70ef3687e3ec53c7d8548d6 | [
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2ncc(C(F)(F)F)cn2)C3)n1",
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccnn2C)C3)n1",
"Cc1ccc(N2CCOCC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3C... | [
"89930909d6fa3919baedfc9715ad4ab38904f07519acd1e989298aa64d7056e7",
"415999c57362169c3175f63f495c5c99c70468338f1f4a4a02d11c65cee361fe",
"3681e2e80df961ea6c6913cbc4210c3c51d5ed170599dfe37a24d74d93670018",
"0d0020e25910a43ee85f87dbcb7222c4e82730d8c8f60343a92a11836ae8069f",
"26ed93e3488d6848a5d64cab7d440bd8f08... | 1.651667 |
chembl:1528623 | O=C(c1ccccc1-n1nccn1)N1C2CCC1C(COc1ccc(F)cn1)C2 | 96b74a2cae493a9223c5e5796f57a3c521dc8389d70ef3687e3ec53c7d8548d6 | [
"CCOc1ccnc(Cl)c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1",
"O=C(c1cccc(F)c1-c1ccnnc1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2",
"Cc1ccc(C(=O)N2C3CCC2C(COc2ccccn2)C3)c(-n2nccn2)n1",
"Cc1ccc(C(=O)N2C3CCC2C(COc2nc... | [
"789d07cde0f56daaa9339ad1aec7b6f6f6436c22b7d078256809a8484a508068",
"80101f4f7a5fede239dedf39c500921e45c84cb244df3dfb40e7befb00d66ecb",
"e921ccd1898af4d7c7829e8120e77c95c1c534456e4d2742ae11c3b3dff3baea",
"b97f4a41a5cedfb00c3157f3b9e940376503e4ed11ba86279269eea2696fa398",
"8cf62ab90226119046e3cb3a7154a8867bd... | 1.651667 |
chembl:1528623 | Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2nc(C)cc(C)n2)C3)c1 | d3bc466471b55b3a098d81daa070d475a2a1cf6355940d73ca92fed95e0d574b | [
"CCOc1ccnc(Cl)c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1",
"O=C(c1cccc(F)c1-c1ccnnc1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2",
"Cc1ccc(C(=O)N2C3CCC2C(COc2ccccn2)C3)c(-n2nccn2)n1",
"Cc1ccc(C(=O)N2C3CCC2C(COc2nc... | [
"789d07cde0f56daaa9339ad1aec7b6f6f6436c22b7d078256809a8484a508068",
"80101f4f7a5fede239dedf39c500921e45c84cb244df3dfb40e7befb00d66ecb",
"e921ccd1898af4d7c7829e8120e77c95c1c534456e4d2742ae11c3b3dff3baea",
"b97f4a41a5cedfb00c3157f3b9e940376503e4ed11ba86279269eea2696fa398",
"8cf62ab90226119046e3cb3a7154a8867bd... | 1.649333 |
chembl:1528623 | Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2nc(C)cc(C)n2)C3)c1 | d3bc466471b55b3a098d81daa070d475a2a1cf6355940d73ca92fed95e0d574b | [
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2",
"Cc1ccc2nccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccn2ccnc2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccc(N2CCNCC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(F)cn1)C2",
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COc1c(F)cccc... | [
"d94db68cefb332689168cbfd14ab6d50f89f728034b8e6c8de5187cf86df45d3",
"e958358280dce37a463d061032e29c68a168803e94062a7562d68d020f372796",
"515ea2ffa8807a7f0a6787e40ea05eeadb5601cef8c45a785cc877ac4bede677",
"0fc0e284b6f14795dd5431215829a32c441f737edc3c5f879773b413a6a92518",
"1dc92dac322cafa93f066deaecf37843451... | 1.649333 |
chembl:1528623 | Cc1nc(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c(-c2ccccc2F)s1 | 309ac55a623fcf372607155680d98ac123279e19c9fcca8edae76fe83d3d2eb8 | [
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2",
"Cc1ccc2nccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccn2ccnc2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"Cc1ccc(N2CCNCC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ccc(F)cn1)C2",
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COc1c(F)cccc... | [
"d94db68cefb332689168cbfd14ab6d50f89f728034b8e6c8de5187cf86df45d3",
"e958358280dce37a463d061032e29c68a168803e94062a7562d68d020f372796",
"515ea2ffa8807a7f0a6787e40ea05eeadb5601cef8c45a785cc877ac4bede677",
"0fc0e284b6f14795dd5431215829a32c441f737edc3c5f879773b413a6a92518",
"1dc92dac322cafa93f066deaecf37843451... | 1.649 |
chembl:1528623 | Cc1nc(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c(-c2ccccc2F)s1 | 309ac55a623fcf372607155680d98ac123279e19c9fcca8edae76fe83d3d2eb8 | [
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cnccn2)C3)n1",
"CCOc1ncc(-c2ccccc2)cc1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COC(=O)c1cnc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ncc(F)cn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2ccc(F)cn2)C3)n1",
"Cc1coc(-c2ccc(C)nc2C(=O)N2C... | [
"cd797d064c76d299c8c9b41b2766591a4d5daa2262efeeab5a350f926365283e",
"f4fb1ed2df616dcb13ed4bbc598e86e154c2b00f6adece9224846c878b4f2600",
"fc30614a06906da50ef26facdc1824dde53eb44f09950784e41ca8bf3375f5cf",
"36109ccd9045a0bcccf71ab97db1b74a977cb8ff0ce4e2e3e86e2bc9032ae8c0",
"5d4403ad386547bcba1ba024fd2445a3a92... | 1.649 |
chembl:1528623 | Cc1ccnc(OCC2CC3CCC2N3C(=O)c2cc(C)ccc2-n2nccn2)c1 | 3e2625a7d80d96cb06659bab5b2680ee2b71d8df340d597faeee57445fd6fa0b | [
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cnccn2)C3)n1",
"CCOc1ncc(-c2ccccc2)cc1C(=O)N1C2CCC1C(COc1ccccn1)C2",
"COC(=O)c1cnc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ncc(F)cn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2ccc(F)cn2)C3)n1",
"Cc1coc(-c2ccc(C)nc2C(=O)N2C... | [
"cd797d064c76d299c8c9b41b2766591a4d5daa2262efeeab5a350f926365283e",
"f4fb1ed2df616dcb13ed4bbc598e86e154c2b00f6adece9224846c878b4f2600",
"fc30614a06906da50ef26facdc1824dde53eb44f09950784e41ca8bf3375f5cf",
"36109ccd9045a0bcccf71ab97db1b74a977cb8ff0ce4e2e3e86e2bc9032ae8c0",
"5d4403ad386547bcba1ba024fd2445a3a92... | 1.647 |
chembl:1528623 | Cc1ccnc(OCC2CC3CCC2N3C(=O)c2cc(C)ccc2-n2nccn2)c1 | 3e2625a7d80d96cb06659bab5b2680ee2b71d8df340d597faeee57445fd6fa0b | [
"O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1ncc(C(F)(F)F)cn1)C2",
"COc1cccc(-c2c(C)cnn2C)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"O=C(c1nc2ccccc2[nH]1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(N2CCN(C)CC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"CCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2",
"Cc1ccc(-n2n... | [
"98964c15c9acf35c22dc1d014fbffc114c58178b0af6f9a36b9253f576befcda",
"6c9cb367b275a634cb4095ebb2ab7f6168d34c9e60f9e5b0ada8b654da7820b6",
"ff399b820cb3201b68c2d6b88b386d824aa8686b1bfdffca007e0038fe75d732",
"cbb8f3bd86c4cc9f3ebd57d0bdcd6bd5c40685655b02798c55f1bea424dbc256",
"40435856f94f24c747098de3efdb17a97a1... | 1.647 |
chembl:1528623 | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(C(F)(F)F)cn2)C3)c1 | e230350259f80f54bda20024929b007c811eb2f9c244fe7fac0092c2f09a45af | [
"O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1ncc(C(F)(F)F)cn1)C2",
"COc1cccc(-c2c(C)cnn2C)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"O=C(c1nc2ccccc2[nH]1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(N2CCN(C)CC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"CCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2",
"Cc1ccc(-n2n... | [
"98964c15c9acf35c22dc1d014fbffc114c58178b0af6f9a36b9253f576befcda",
"6c9cb367b275a634cb4095ebb2ab7f6168d34c9e60f9e5b0ada8b654da7820b6",
"ff399b820cb3201b68c2d6b88b386d824aa8686b1bfdffca007e0038fe75d732",
"cbb8f3bd86c4cc9f3ebd57d0bdcd6bd5c40685655b02798c55f1bea424dbc256",
"40435856f94f24c747098de3efdb17a97a1... | 1.646667 |
chembl:1528623 | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(C(F)(F)F)cn2)C3)c1 | e230350259f80f54bda20024929b007c811eb2f9c244fe7fac0092c2f09a45af | [
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccnn2C)C3)n1",
"Cc1ccc(N2CCOCC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccnn2)C3)n1",
"CN(c1cnc(C(F)(F)F)cn1)C1CC2CCC1N2C(=O... | [
"415999c57362169c3175f63f495c5c99c70468338f1f4a4a02d11c65cee361fe",
"3681e2e80df961ea6c6913cbc4210c3c51d5ed170599dfe37a24d74d93670018",
"0d0020e25910a43ee85f87dbcb7222c4e82730d8c8f60343a92a11836ae8069f",
"26ed93e3488d6848a5d64cab7d440bd8f08c34ba506e9794bd961ffade785410",
"96f2147056fb0dd194524eb0ca901fe4185... | 1.646667 |
chembl:1528623 | COc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)n1 | cbdc5b54cde3f6c03224d5cd9e96c02624a5af8f5ef5622a11f0257e7a424ea6 | [
"Cc1nc2sccn2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"Cc1ccc(-c2ncccc2C)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccnn2C)C3)n1",
"Cc1ccc(N2CCOCC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1",
"Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccnn2)C3)n1",
"CN(c1cnc(C(F)(F)F)cn1)C1CC2CCC1N2C(=O... | [
"415999c57362169c3175f63f495c5c99c70468338f1f4a4a02d11c65cee361fe",
"3681e2e80df961ea6c6913cbc4210c3c51d5ed170599dfe37a24d74d93670018",
"0d0020e25910a43ee85f87dbcb7222c4e82730d8c8f60343a92a11836ae8069f",
"26ed93e3488d6848a5d64cab7d440bd8f08c34ba506e9794bd961ffade785410",
"96f2147056fb0dd194524eb0ca901fe4185... | 1.646333 |
chembl:1528623 | COc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)n1 | cbdc5b54cde3f6c03224d5cd9e96c02624a5af8f5ef5622a11f0257e7a424ea6 | [
"Cc1ccc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1",
"O=C(c1cccc(F)c1-c1ccnnc1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2",
"COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2",
"Cc1ccc(C(=O)N2C3CCC2C(COc2ccccn2)C3)c(-n2nccn2)n1",
"Cc1ccc(C(=O)N2C3CCC2C(COc2nccc(C(F)(F)F)n2)C3)c(-n2nccn2)n1",
"Cc1cc(C)nc(O... | [
"80101f4f7a5fede239dedf39c500921e45c84cb244df3dfb40e7befb00d66ecb",
"e921ccd1898af4d7c7829e8120e77c95c1c534456e4d2742ae11c3b3dff3baea",
"b97f4a41a5cedfb00c3157f3b9e940376503e4ed11ba86279269eea2696fa398",
"8cf62ab90226119046e3cb3a7154a8867bdf1d30da12cf4c73d6c2cf31ce4729",
"63e5f5d544ab2dd60cdfe624c583725d7be... | 1.646333 |
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