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:1931474 | COc1cc(OC)c(-c2cn3ccc(NC(=O)C(C(C)C)N(C)C)cc3n2)cc1Cl | 0a36c40f2b0e9f4846f07321e9a336f10110ca50d33f3a78b9dac4462676570e | [
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl",
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(=O)OC(C)(C)C)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3cc(NCCN)c... | [
"4b161fe31f4c96d30ae805ada07fdb7623ee54e2b6993c0592fa541758cd9fe4",
"9ed2604275f12abfadd9eaf2cd68df1d566589fb8e77103aabad8f1808ed65e7",
"8a6499b298c828d454a2f32c042895f7032ecbaed3c4eea4f91c0144c4da0fdc",
"6f2a78efda238a8479c61a0ad28f9482d0b3132a67f02799bc90e04c4340fbe5",
"9d90ce337072589d68461389c86254f99ef... | 1.553333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(NC(=O)C(C(C)C)N(C)C)cc3n2)cc1Cl | 0a36c40f2b0e9f4846f07321e9a336f10110ca50d33f3a78b9dac4462676570e | [
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl",
"COc1cc(OCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)C(N)CCCCN)cc3n2)cc1Cl",
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC... | [
"928e7cb64ff175caf65ef0570107291e72d53321a79b0ce6ac2f77eae1aee5e0",
"a2cda0cf95832d7308fc26a5ea73dfebec36d62776b4d5bf3013160768575163",
"9728dd22e7a899dc8a016a05d5f8350aecab55c4d59ffe241e15212e341eac86",
"b41fd4567e4d5641ec2ad73d5d4cd0f20e90791371727328b91cd09f52d9ec4f",
"c81a24cbb905db9096549e007325b8643e2... | 1.553333 |
chembl:1931474 | COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl | a5b7ca00c923f988ca9041347655a4f4516315991d00c67b741a79df8044a7f0 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl",
"COc1cc(OCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)C(N)CCCCN)cc3n2)cc1Cl",
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC... | [
"928e7cb64ff175caf65ef0570107291e72d53321a79b0ce6ac2f77eae1aee5e0",
"a2cda0cf95832d7308fc26a5ea73dfebec36d62776b4d5bf3013160768575163",
"9728dd22e7a899dc8a016a05d5f8350aecab55c4d59ffe241e15212e341eac86",
"b41fd4567e4d5641ec2ad73d5d4cd0f20e90791371727328b91cd09f52d9ec4f",
"c81a24cbb905db9096549e007325b8643e2... | 1.551667 |
chembl:1931474 | COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl | a5b7ca00c923f988ca9041347655a4f4516315991d00c67b741a79df8044a7f0 | [
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)cc3n2)cc1Cl",
"CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC(=O)O)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(... | [
"95d703fca2eab6d447795b3f20f5cb638923895f173f2413ea7f2ad16b119676",
"f839e12de7bc28860b376f1e4daca4ec8de90ef4b13fd11273157a0c87c41c55",
"e8af03baaf161ed23304808042767b41498d1d4f1f9e111a1ccfe67280e50494",
"6b77570d97bc968963c4d82024bc9e430cb655f50b081a689c4fab85b5c5e63f",
"138bec12390ebbda4259a917c1c473e8502... | 1.551667 |
chembl:1931474 | COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl | a20ea82149ff5de224342401972b04bb62acf3b59818aaf34e10f9f9afe40b2a | [
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)cc3n2)cc1Cl",
"CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC(=O)O)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(... | [
"95d703fca2eab6d447795b3f20f5cb638923895f173f2413ea7f2ad16b119676",
"f839e12de7bc28860b376f1e4daca4ec8de90ef4b13fd11273157a0c87c41c55",
"e8af03baaf161ed23304808042767b41498d1d4f1f9e111a1ccfe67280e50494",
"6b77570d97bc968963c4d82024bc9e430cb655f50b081a689c4fab85b5c5e63f",
"138bec12390ebbda4259a917c1c473e8502... | 1.551 |
chembl:1931474 | COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl | a20ea82149ff5de224342401972b04bb62acf3b59818aaf34e10f9f9afe40b2a | [
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)O)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)C4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(=O)OC(C)(C)C)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CC5)CC4)nc3n2)cc1Cl",
"CCOP(=O)(CCN1CC=C(c2ccn3... | [
"c620e76b66d6c72ebb2d8736ced1608e64aa4a0d4cb2d85c6a0cd65d955b9de8",
"e158d42502c523830c1cbd79e783a48f31b2f04e3a2118f23de7127ed4e3cf6f",
"6ea52cfa63702579beee3ed12514f1e44126848f180f92612c15ce52f19ff8c3",
"f3508a58354dcfa99bddbeafd176e3608f15418a5467477ca632b14c5bd04947",
"5125fc59b492cba934ffa7f3754e4da3a32... | 1.551 |
chembl:1931474 | CCS(=O)(=O)NC1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 | e8e1c358bc68ad4d051bd7c8a703d0bc3bb3442db6c266fcda89d718fc4bd40f | [
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)O)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)C4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(=O)OC(C)(C)C)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CC5)CC4)nc3n2)cc1Cl",
"CCOP(=O)(CCN1CC=C(c2ccn3... | [
"c620e76b66d6c72ebb2d8736ced1608e64aa4a0d4cb2d85c6a0cd65d955b9de8",
"e158d42502c523830c1cbd79e783a48f31b2f04e3a2118f23de7127ed4e3cf6f",
"6ea52cfa63702579beee3ed12514f1e44126848f180f92612c15ce52f19ff8c3",
"f3508a58354dcfa99bddbeafd176e3608f15418a5467477ca632b14c5bd04947",
"5125fc59b492cba934ffa7f3754e4da3a32... | 1.551 |
chembl:1931474 | CCS(=O)(=O)NC1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 | e8e1c358bc68ad4d051bd7c8a703d0bc3bb3442db6c266fcda89d718fc4bd40f | [
"COc1cc(OC)c(-c2cn3cc(NCCNC(C)=O)c(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl",
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(... | [
"4ee017e6fd322870eca69c52683c04772cc8caa2e75fef9b1e06c32e02fa99d2",
"4b161fe31f4c96d30ae805ada07fdb7623ee54e2b6993c0592fa541758cd9fe4",
"9ed2604275f12abfadd9eaf2cd68df1d566589fb8e77103aabad8f1808ed65e7",
"8a6499b298c828d454a2f32c042895f7032ecbaed3c4eea4f91c0144c4da0fdc",
"6f2a78efda238a8479c61a0ad28f9482d0b... | 1.551 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)CC4)cc3n2)cc1Cl | 9dad330127194232eaceb7266ad1b4192fd54a22111e272fd4e0cab9d6eb21b9 | [
"COc1cc(OC)c(-c2cn3cc(NCCNC(C)=O)c(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl",
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(... | [
"4ee017e6fd322870eca69c52683c04772cc8caa2e75fef9b1e06c32e02fa99d2",
"4b161fe31f4c96d30ae805ada07fdb7623ee54e2b6993c0592fa541758cd9fe4",
"9ed2604275f12abfadd9eaf2cd68df1d566589fb8e77103aabad8f1808ed65e7",
"8a6499b298c828d454a2f32c042895f7032ecbaed3c4eea4f91c0144c4da0fdc",
"6f2a78efda238a8479c61a0ad28f9482d0b... | 1.549667 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)CC4)cc3n2)cc1Cl | 9dad330127194232eaceb7266ad1b4192fd54a22111e272fd4e0cab9d6eb21b9 | [
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC(O)CN)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl",
"COc1cc(OCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)C(N)CCCCN)cc3n2)cc1Cl",
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4... | [
"0cd8bb7aad4584cd5691cf4a918355b5308db78d3de5a444ba689ae01939c0bd",
"928e7cb64ff175caf65ef0570107291e72d53321a79b0ce6ac2f77eae1aee5e0",
"a2cda0cf95832d7308fc26a5ea73dfebec36d62776b4d5bf3013160768575163",
"9728dd22e7a899dc8a016a05d5f8350aecab55c4d59ffe241e15212e341eac86",
"b41fd4567e4d5641ec2ad73d5d4cd0f20e9... | 1.549667 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl | f49803f6d9ce4a90f479d3606973e97ac28191a0c4e33e5aecfe86820fcad750 | [
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC(O)CN)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl",
"COc1cc(OCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)C(N)CCCCN)cc3n2)cc1Cl",
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4... | [
"0cd8bb7aad4584cd5691cf4a918355b5308db78d3de5a444ba689ae01939c0bd",
"928e7cb64ff175caf65ef0570107291e72d53321a79b0ce6ac2f77eae1aee5e0",
"a2cda0cf95832d7308fc26a5ea73dfebec36d62776b4d5bf3013160768575163",
"9728dd22e7a899dc8a016a05d5f8350aecab55c4d59ffe241e15212e341eac86",
"b41fd4567e4d5641ec2ad73d5d4cd0f20e9... | 1.548667 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl | f49803f6d9ce4a90f479d3606973e97ac28191a0c4e33e5aecfe86820fcad750 | [
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)cc3n2)cc1Cl",
"CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC(=O)O)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n... | [
"a5a455fcb0a5bb8c1cf317300b4bff03c9d1a90a0127a9738cdd1b8dac147ede",
"95d703fca2eab6d447795b3f20f5cb638923895f173f2413ea7f2ad16b119676",
"f839e12de7bc28860b376f1e4daca4ec8de90ef4b13fd11273157a0c87c41c55",
"e8af03baaf161ed23304808042767b41498d1d4f1f9e111a1ccfe67280e50494",
"6b77570d97bc968963c4d82024bc9e430cb... | 1.548667 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N(C)C)n5)CC4)cc3n2)cc1Cl | 092d0cf408b841e79a1030a1462f519219442f5a0fdd2df9194da587252c3ff5 | [
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)cc3n2)cc1Cl",
"CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC(=O)O)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n... | [
"a5a455fcb0a5bb8c1cf317300b4bff03c9d1a90a0127a9738cdd1b8dac147ede",
"95d703fca2eab6d447795b3f20f5cb638923895f173f2413ea7f2ad16b119676",
"f839e12de7bc28860b376f1e4daca4ec8de90ef4b13fd11273157a0c87c41c55",
"e8af03baaf161ed23304808042767b41498d1d4f1f9e111a1ccfe67280e50494",
"6b77570d97bc968963c4d82024bc9e430cb... | 1.548 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N(C)C)n5)CC4)cc3n2)cc1Cl | 092d0cf408b841e79a1030a1462f519219442f5a0fdd2df9194da587252c3ff5 | [
"CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)O)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)C4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(=O)OC(C)(C)C)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)C4)nc3n2)cc1Br",
"COc1cc(OC)c... | [
"bdbd6268811ce52cbb434f0e9b82d588c16f515d7439eff5c7483a577ad04cd8",
"c620e76b66d6c72ebb2d8736ced1608e64aa4a0d4cb2d85c6a0cd65d955b9de8",
"e158d42502c523830c1cbd79e783a48f31b2f04e3a2118f23de7127ed4e3cf6f",
"6ea52cfa63702579beee3ed12514f1e44126848f180f92612c15ce52f19ff8c3",
"f3508a58354dcfa99bddbeafd176e3608f1... | 1.548 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C)cc5)C4)cc3n2)cc1Cl | 7bbb1392ade86fa18c6ac4039b854f0735a9b6ca780968916150cc64a3446eae | [
"CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)O)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)C4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(=O)OC(C)(C)C)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)C4)nc3n2)cc1Br",
"COc1cc(OC)c... | [
"bdbd6268811ce52cbb434f0e9b82d588c16f515d7439eff5c7483a577ad04cd8",
"c620e76b66d6c72ebb2d8736ced1608e64aa4a0d4cb2d85c6a0cd65d955b9de8",
"e158d42502c523830c1cbd79e783a48f31b2f04e3a2118f23de7127ed4e3cf6f",
"6ea52cfa63702579beee3ed12514f1e44126848f180f92612c15ce52f19ff8c3",
"f3508a58354dcfa99bddbeafd176e3608f1... | 1.547333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C)cc5)C4)cc3n2)cc1Cl | 7bbb1392ade86fa18c6ac4039b854f0735a9b6ca780968916150cc64a3446eae | [
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3cc(NCCNC(C)=O)c(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl",
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4c... | [
"cd10e82c1bbde6ab01bbc53b93d9bdcbb49399c5ce600b3c21acf5f329e52644",
"4ee017e6fd322870eca69c52683c04772cc8caa2e75fef9b1e06c32e02fa99d2",
"4b161fe31f4c96d30ae805ada07fdb7623ee54e2b6993c0592fa541758cd9fe4",
"9ed2604275f12abfadd9eaf2cd68df1d566589fb8e77103aabad8f1808ed65e7",
"8a6499b298c828d454a2f32c042895f7032... | 1.547333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C(F)(F)F)cc5)C4)cc3n2)cc1Cl | 0692931f5a65857fea5951e1726ec80c24a821f70dfa6d76b9204385ec9999a4 | [
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3cc(NCCNC(C)=O)c(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl",
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4c... | [
"cd10e82c1bbde6ab01bbc53b93d9bdcbb49399c5ce600b3c21acf5f329e52644",
"4ee017e6fd322870eca69c52683c04772cc8caa2e75fef9b1e06c32e02fa99d2",
"4b161fe31f4c96d30ae805ada07fdb7623ee54e2b6993c0592fa541758cd9fe4",
"9ed2604275f12abfadd9eaf2cd68df1d566589fb8e77103aabad8f1808ed65e7",
"8a6499b298c828d454a2f32c042895f7032... | 1.547333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C(F)(F)F)cc5)C4)cc3n2)cc1Cl | 0692931f5a65857fea5951e1726ec80c24a821f70dfa6d76b9204385ec9999a4 | [
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCNCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC(O)CN)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl",
"COc1cc(OCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)C(N)CCCCN)cc3n2)cc1Cl",
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc... | [
"12d1e90ae2bde0f3d97c738976ccff289cfc006fbc0f81182d0441fa1fbc6a4a",
"0cd8bb7aad4584cd5691cf4a918355b5308db78d3de5a444ba689ae01939c0bd",
"928e7cb64ff175caf65ef0570107291e72d53321a79b0ce6ac2f77eae1aee5e0",
"a2cda0cf95832d7308fc26a5ea73dfebec36d62776b4d5bf3013160768575163",
"9728dd22e7a899dc8a016a05d5f8350aeca... | 1.547333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N)n5)CC4)cc3n2)cc1Cl | 298bed8e054f3c4f1c318f2e62cf37982f60b4025a8749d067686fc2c4a85680 | [
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCNCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC(O)CN)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl",
"COc1cc(OCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)C(N)CCCCN)cc3n2)cc1Cl",
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc... | [
"12d1e90ae2bde0f3d97c738976ccff289cfc006fbc0f81182d0441fa1fbc6a4a",
"0cd8bb7aad4584cd5691cf4a918355b5308db78d3de5a444ba689ae01939c0bd",
"928e7cb64ff175caf65ef0570107291e72d53321a79b0ce6ac2f77eae1aee5e0",
"a2cda0cf95832d7308fc26a5ea73dfebec36d62776b4d5bf3013160768575163",
"9728dd22e7a899dc8a016a05d5f8350aeca... | 1.547 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N)n5)CC4)cc3n2)cc1Cl | 298bed8e054f3c4f1c318f2e62cf37982f60b4025a8749d067686fc2c4a85680 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)cc3n2)cc1Cl",
"CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC... | [
"4a6a8b65b9e05280c5f29f72c35499e22972f05765755e73bf8d1981fa20d33a",
"a5a455fcb0a5bb8c1cf317300b4bff03c9d1a90a0127a9738cdd1b8dac147ede",
"95d703fca2eab6d447795b3f20f5cb638923895f173f2413ea7f2ad16b119676",
"f839e12de7bc28860b376f1e4daca4ec8de90ef4b13fd11273157a0c87c41c55",
"e8af03baaf161ed23304808042767b41498... | 1.547 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccccc5)C4)cc3n2)cc1Cl | b747ae73145d0919950b5823b515ab35a66db0b8d9ccac76aca344a483e2c5d2 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)cc3n2)cc1Cl",
"CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC... | [
"4a6a8b65b9e05280c5f29f72c35499e22972f05765755e73bf8d1981fa20d33a",
"a5a455fcb0a5bb8c1cf317300b4bff03c9d1a90a0127a9738cdd1b8dac147ede",
"95d703fca2eab6d447795b3f20f5cb638923895f173f2413ea7f2ad16b119676",
"f839e12de7bc28860b376f1e4daca4ec8de90ef4b13fd11273157a0c87c41c55",
"e8af03baaf161ed23304808042767b41498... | 1.547 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccccc5)C4)cc3n2)cc1Cl | b747ae73145d0919950b5823b515ab35a66db0b8d9ccac76aca344a483e2c5d2 | [
"COc1cc(OC)c(-c2cn3ccc(NCCNC(C)=O)cc3n2)cc1Cl",
"CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)O)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)C4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(=O)OC(C)(C)C)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn... | [
"12c27105c007917cff2ebd11e226323c375c085138c6533cc9ddcb5e8df06690",
"bdbd6268811ce52cbb434f0e9b82d588c16f515d7439eff5c7483a577ad04cd8",
"c620e76b66d6c72ebb2d8736ced1608e64aa4a0d4cb2d85c6a0cd65d955b9de8",
"e158d42502c523830c1cbd79e783a48f31b2f04e3a2118f23de7127ed4e3cf6f",
"6ea52cfa63702579beee3ed12514f1e4412... | 1.547 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnccn5)CC4)cc3n2)cc1Cl | f2140e6391ef75b5c9ed5955d606296ff47ff583c4343db92428b188d0573a42 | [
"COc1cc(OC)c(-c2cn3ccc(NCCNC(C)=O)cc3n2)cc1Cl",
"CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)O)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)C4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(=O)OC(C)(C)C)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn... | [
"12c27105c007917cff2ebd11e226323c375c085138c6533cc9ddcb5e8df06690",
"bdbd6268811ce52cbb434f0e9b82d588c16f515d7439eff5c7483a577ad04cd8",
"c620e76b66d6c72ebb2d8736ced1608e64aa4a0d4cb2d85c6a0cd65d955b9de8",
"e158d42502c523830c1cbd79e783a48f31b2f04e3a2118f23de7127ed4e3cf6f",
"6ea52cfa63702579beee3ed12514f1e4412... | 1.547 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnccn5)CC4)cc3n2)cc1Cl | f2140e6391ef75b5c9ed5955d606296ff47ff583c4343db92428b188d0573a42 | [
"CCOP(=O)(CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3cc(NCCNC(C)=O)c(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CC... | [
"42ae013b1ba821cbe33f0fa44ea8c388f22764e006a53d25f2fce301e733acf2",
"cd10e82c1bbde6ab01bbc53b93d9bdcbb49399c5ce600b3c21acf5f329e52644",
"4ee017e6fd322870eca69c52683c04772cc8caa2e75fef9b1e06c32e02fa99d2",
"4b161fe31f4c96d30ae805ada07fdb7623ee54e2b6993c0592fa541758cd9fe4",
"9ed2604275f12abfadd9eaf2cd68df1d566... | 1.547 |
chembl:1931474 | CCCCCNC1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 | b5c6dc9378a392500635c28fdae87dc47c6b5cbd816fdf9c00a07ad9c1405543 | [
"CCOP(=O)(CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3cc(NCCNC(C)=O)c(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CC... | [
"42ae013b1ba821cbe33f0fa44ea8c388f22764e006a53d25f2fce301e733acf2",
"cd10e82c1bbde6ab01bbc53b93d9bdcbb49399c5ce600b3c21acf5f329e52644",
"4ee017e6fd322870eca69c52683c04772cc8caa2e75fef9b1e06c32e02fa99d2",
"4b161fe31f4c96d30ae805ada07fdb7623ee54e2b6993c0592fa541758cd9fe4",
"9ed2604275f12abfadd9eaf2cd68df1d566... | 1.547 |
chembl:1931474 | CCCCCNC1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 | b5c6dc9378a392500635c28fdae87dc47c6b5cbd816fdf9c00a07ad9c1405543 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(=O)OC(C)(C)C)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCNCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC(O)CN)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl",
"COc1cc(OCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-... | [
"9d90ce337072589d68461389c86254f99efabac7532f76d69672c07a257f677c",
"12d1e90ae2bde0f3d97c738976ccff289cfc006fbc0f81182d0441fa1fbc6a4a",
"0cd8bb7aad4584cd5691cf4a918355b5308db78d3de5a444ba689ae01939c0bd",
"928e7cb64ff175caf65ef0570107291e72d53321a79b0ce6ac2f77eae1aee5e0",
"a2cda0cf95832d7308fc26a5ea73dfebec3... | 1.547 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc([N+](=O)[O-])cc5)C4)cc3n2)cc1Cl | 435ee48bc544d241ea76813a27631b12a4205e9d823b0f900b49c094409349a6 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(=O)OC(C)(C)C)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCNCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC(O)CN)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl",
"COc1cc(OCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-... | [
"9d90ce337072589d68461389c86254f99efabac7532f76d69672c07a257f677c",
"12d1e90ae2bde0f3d97c738976ccff289cfc006fbc0f81182d0441fa1fbc6a4a",
"0cd8bb7aad4584cd5691cf4a918355b5308db78d3de5a444ba689ae01939c0bd",
"928e7cb64ff175caf65ef0570107291e72d53321a79b0ce6ac2f77eae1aee5e0",
"a2cda0cf95832d7308fc26a5ea73dfebec3... | 1.547 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc([N+](=O)[O-])cc5)C4)cc3n2)cc1Cl | 435ee48bc544d241ea76813a27631b12a4205e9d823b0f900b49c094409349a6 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)cc3n2)cc1Cl",
"CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)n... | [
"c81a24cbb905db9096549e007325b8643e286e21c220493cfe241fbee72e1266",
"4a6a8b65b9e05280c5f29f72c35499e22972f05765755e73bf8d1981fa20d33a",
"a5a455fcb0a5bb8c1cf317300b4bff03c9d1a90a0127a9738cdd1b8dac147ede",
"95d703fca2eab6d447795b3f20f5cb638923895f173f2413ea7f2ad16b119676",
"f839e12de7bc28860b376f1e4daca4ec8de... | 1.547 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ncccc5C#N)CC4)cc3n2)cc1Cl | a3f099cf41e7e62942b23956d8e42e47ba388de558c3ac22e3d5eaab3c605e6a | [
"COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)cc3n2)cc1Cl",
"CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)n... | [
"c81a24cbb905db9096549e007325b8643e286e21c220493cfe241fbee72e1266",
"4a6a8b65b9e05280c5f29f72c35499e22972f05765755e73bf8d1981fa20d33a",
"a5a455fcb0a5bb8c1cf317300b4bff03c9d1a90a0127a9738cdd1b8dac147ede",
"95d703fca2eab6d447795b3f20f5cb638923895f173f2413ea7f2ad16b119676",
"f839e12de7bc28860b376f1e4daca4ec8de... | 1.547 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ncccc5C#N)CC4)cc3n2)cc1Cl | a3f099cf41e7e62942b23956d8e42e47ba388de558c3ac22e3d5eaab3c605e6a | [
"COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(C)=O)cc3n2)cc1Cl",
"CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)O)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)C4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC... | [
"138bec12390ebbda4259a917c1c473e8502441e8c5fdc240607f31b9239cee3e",
"12c27105c007917cff2ebd11e226323c375c085138c6533cc9ddcb5e8df06690",
"bdbd6268811ce52cbb434f0e9b82d588c16f515d7439eff5c7483a577ad04cd8",
"c620e76b66d6c72ebb2d8736ced1608e64aa4a0d4cb2d85c6a0cd65d955b9de8",
"e158d42502c523830c1cbd79e783a48f31b... | 1.547 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccccn5)CC4)cc3n2)cc1Cl | 3f81125caf660ce4e1132dc024ca67b5b93192fc01cf79273243f490fa7593c9 | [
"COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(C)=O)cc3n2)cc1Cl",
"CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)O)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)C4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC... | [
"138bec12390ebbda4259a917c1c473e8502441e8c5fdc240607f31b9239cee3e",
"12c27105c007917cff2ebd11e226323c375c085138c6533cc9ddcb5e8df06690",
"bdbd6268811ce52cbb434f0e9b82d588c16f515d7439eff5c7483a577ad04cd8",
"c620e76b66d6c72ebb2d8736ced1608e64aa4a0d4cb2d85c6a0cd65d955b9de8",
"e158d42502c523830c1cbd79e783a48f31b... | 1.547 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccccn5)CC4)cc3n2)cc1Cl | 3f81125caf660ce4e1132dc024ca67b5b93192fc01cf79273243f490fa7593c9 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CC5)CC4)nc3n2)cc1Cl",
"CCOP(=O)(CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3cc(NCCNC(C)=O)c(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3... | [
"5125fc59b492cba934ffa7f3754e4da3a32e91c50b58198dacf53c3f5aa2c719",
"42ae013b1ba821cbe33f0fa44ea8c388f22764e006a53d25f2fce301e733acf2",
"cd10e82c1bbde6ab01bbc53b93d9bdcbb49399c5ce600b3c21acf5f329e52644",
"4ee017e6fd322870eca69c52683c04772cc8caa2e75fef9b1e06c32e02fa99d2",
"4b161fe31f4c96d30ae805ada07fdb7623e... | 1.547 |
chembl:1931474 | COC(=O)N[C@H]1CC[C@H](Nc2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 | cf058d3f409d83c9a2786692e19a101b944d2f245be3763eeeca5622a2e6246b | [
"COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CC5)CC4)nc3n2)cc1Cl",
"CCOP(=O)(CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3cc(NCCNC(C)=O)c(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3... | [
"5125fc59b492cba934ffa7f3754e4da3a32e91c50b58198dacf53c3f5aa2c719",
"42ae013b1ba821cbe33f0fa44ea8c388f22764e006a53d25f2fce301e733acf2",
"cd10e82c1bbde6ab01bbc53b93d9bdcbb49399c5ce600b3c21acf5f329e52644",
"4ee017e6fd322870eca69c52683c04772cc8caa2e75fef9b1e06c32e02fa99d2",
"4b161fe31f4c96d30ae805ada07fdb7623e... | 1.547 |
chembl:1931474 | COC(=O)N[C@H]1CC[C@H](Nc2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 | cf058d3f409d83c9a2786692e19a101b944d2f245be3763eeeca5622a2e6246b | [
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(=O)OC(C)(C)C)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCNCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC(O)CN)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl",
"COc1c... | [
"6f2a78efda238a8479c61a0ad28f9482d0b3132a67f02799bc90e04c4340fbe5",
"9d90ce337072589d68461389c86254f99efabac7532f76d69672c07a257f677c",
"12d1e90ae2bde0f3d97c738976ccff289cfc006fbc0f81182d0441fa1fbc6a4a",
"0cd8bb7aad4584cd5691cf4a918355b5308db78d3de5a444ba689ae01939c0bd",
"928e7cb64ff175caf65ef0570107291e72d... | 1.547 |
chembl:1931474 | COc1ccc(CN[C@H]2CCN(c3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)C2)cc1 | ee708f0fa46b2a1a998523b6c71fb0c96c3fe57cb149944e1995f51068f635aa | [
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(=O)OC(C)(C)C)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCNCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC(O)CN)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl",
"COc1c... | [
"6f2a78efda238a8479c61a0ad28f9482d0b3132a67f02799bc90e04c4340fbe5",
"9d90ce337072589d68461389c86254f99efabac7532f76d69672c07a257f677c",
"12d1e90ae2bde0f3d97c738976ccff289cfc006fbc0f81182d0441fa1fbc6a4a",
"0cd8bb7aad4584cd5691cf4a918355b5308db78d3de5a444ba689ae01939c0bd",
"928e7cb64ff175caf65ef0570107291e72d... | 1.546333 |
chembl:1931474 | COc1ccc(CN[C@H]2CCN(c3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)C2)cc1 | ee708f0fa46b2a1a998523b6c71fb0c96c3fe57cb149944e1995f51068f635aa | [
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)cc3n2)cc1Cl",
"CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(O... | [
"b41fd4567e4d5641ec2ad73d5d4cd0f20e90791371727328b91cd09f52d9ec4f",
"c81a24cbb905db9096549e007325b8643e286e21c220493cfe241fbee72e1266",
"4a6a8b65b9e05280c5f29f72c35499e22972f05765755e73bf8d1981fa20d33a",
"a5a455fcb0a5bb8c1cf317300b4bff03c9d1a90a0127a9738cdd1b8dac147ede",
"95d703fca2eab6d447795b3f20f5cb63892... | 1.546333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](CN5CCN(Cc6ccccc6)CC5)CC4)cc3n2)cc1Cl | a90b3b72325241bb1d8a1ba4139730ca1fd5dfa7f331803e798f65a530136c15 | [
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)cc3n2)cc1Cl",
"CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(O... | [
"b41fd4567e4d5641ec2ad73d5d4cd0f20e90791371727328b91cd09f52d9ec4f",
"c81a24cbb905db9096549e007325b8643e286e21c220493cfe241fbee72e1266",
"4a6a8b65b9e05280c5f29f72c35499e22972f05765755e73bf8d1981fa20d33a",
"a5a455fcb0a5bb8c1cf317300b4bff03c9d1a90a0127a9738cdd1b8dac147ede",
"95d703fca2eab6d447795b3f20f5cb63892... | 1.546333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](CN5CCN(Cc6ccccc6)CC5)CC4)cc3n2)cc1Cl | a90b3b72325241bb1d8a1ba4139730ca1fd5dfa7f331803e798f65a530136c15 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC(=O)O)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(C)=O)cc3n2)cc1Cl",
"CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)O)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(... | [
"6b77570d97bc968963c4d82024bc9e430cb655f50b081a689c4fab85b5c5e63f",
"138bec12390ebbda4259a917c1c473e8502441e8c5fdc240607f31b9239cee3e",
"12c27105c007917cff2ebd11e226323c375c085138c6533cc9ddcb5e8df06690",
"bdbd6268811ce52cbb434f0e9b82d588c16f515d7439eff5c7483a577ad04cd8",
"c620e76b66d6c72ebb2d8736ced1608e64a... | 1.546333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cccnc5)CC4)cc3n2)cc1Cl | 70c0d4b6f41b0c2c4985355cf2987de9d6dd388648249f9da0d42578f59146db | [
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC(=O)O)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(C)=O)cc3n2)cc1Cl",
"CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)O)cc4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(... | [
"6b77570d97bc968963c4d82024bc9e430cb655f50b081a689c4fab85b5c5e63f",
"138bec12390ebbda4259a917c1c473e8502441e8c5fdc240607f31b9239cee3e",
"12c27105c007917cff2ebd11e226323c375c085138c6533cc9ddcb5e8df06690",
"bdbd6268811ce52cbb434f0e9b82d588c16f515d7439eff5c7483a577ad04cd8",
"c620e76b66d6c72ebb2d8736ced1608e64a... | 1.546333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cccnc5)CC4)cc3n2)cc1Cl | 70c0d4b6f41b0c2c4985355cf2987de9d6dd388648249f9da0d42578f59146db | [
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CC5)CC4)nc3n2)cc1Cl",
"CCOP(=O)(CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3cc(NCCNC(C)=O)c(N4CCOCC4)cc3n2)cc1Cl",
"COc... | [
"f3508a58354dcfa99bddbeafd176e3608f15418a5467477ca632b14c5bd04947",
"5125fc59b492cba934ffa7f3754e4da3a32e91c50b58198dacf53c3f5aa2c719",
"42ae013b1ba821cbe33f0fa44ea8c388f22764e006a53d25f2fce301e733acf2",
"cd10e82c1bbde6ab01bbc53b93d9bdcbb49399c5ce600b3c21acf5f329e52644",
"4ee017e6fd322870eca69c52683c04772cc... | 1.546333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(F)cc5)C4)cc3n2)cc1Cl | b088d183bee82304946ac3c72a6d72e4f0695fe38ed76be8691f95dfd5b1ed6f | [
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CC5)CC4)nc3n2)cc1Cl",
"CCOP(=O)(CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3cc(NCCNC(C)=O)c(N4CCOCC4)cc3n2)cc1Cl",
"COc... | [
"f3508a58354dcfa99bddbeafd176e3608f15418a5467477ca632b14c5bd04947",
"5125fc59b492cba934ffa7f3754e4da3a32e91c50b58198dacf53c3f5aa2c719",
"42ae013b1ba821cbe33f0fa44ea8c388f22764e006a53d25f2fce301e733acf2",
"cd10e82c1bbde6ab01bbc53b93d9bdcbb49399c5ce600b3c21acf5f329e52644",
"4ee017e6fd322870eca69c52683c04772cc... | 1.546333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(F)cc5)C4)cc3n2)cc1Cl | b088d183bee82304946ac3c72a6d72e4f0695fe38ed76be8691f95dfd5b1ed6f | [
"COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl",
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(=O)OC(C)(C)C)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCNCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC(O)CN)cc4)cc3n2)cc1Cl",
"CO... | [
"8a6499b298c828d454a2f32c042895f7032ecbaed3c4eea4f91c0144c4da0fdc",
"6f2a78efda238a8479c61a0ad28f9482d0b3132a67f02799bc90e04c4340fbe5",
"9d90ce337072589d68461389c86254f99efabac7532f76d69672c07a257f677c",
"12d1e90ae2bde0f3d97c738976ccff289cfc006fbc0f81182d0441fa1fbc6a4a",
"0cd8bb7aad4584cd5691cf4a918355b5308... | 1.546333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](CN5CCN(S(C)(=O)=O)CC5)CC4)cc3n2)cc1Cl | de64ad94ffbcd15d0aa36d8b1b728a8e06f09a8858fa43567a6f1a27aa5b911c | [
"COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl",
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(=O)OC(C)(C)C)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCNCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC(O)CN)cc4)cc3n2)cc1Cl",
"CO... | [
"8a6499b298c828d454a2f32c042895f7032ecbaed3c4eea4f91c0144c4da0fdc",
"6f2a78efda238a8479c61a0ad28f9482d0b3132a67f02799bc90e04c4340fbe5",
"9d90ce337072589d68461389c86254f99efabac7532f76d69672c07a257f677c",
"12d1e90ae2bde0f3d97c738976ccff289cfc006fbc0f81182d0441fa1fbc6a4a",
"0cd8bb7aad4584cd5691cf4a918355b5308... | 1.546 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](CN5CCN(S(C)(=O)=O)CC5)CC4)cc3n2)cc1Cl | de64ad94ffbcd15d0aa36d8b1b728a8e06f09a8858fa43567a6f1a27aa5b911c | [
"COc1cc(OC)c(-c2cn3ccc(NC(=O)C(N)CCCCN)cc3n2)cc1Cl",
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)... | [
"9728dd22e7a899dc8a016a05d5f8350aecab55c4d59ffe241e15212e341eac86",
"b41fd4567e4d5641ec2ad73d5d4cd0f20e90791371727328b91cd09f52d9ec4f",
"c81a24cbb905db9096549e007325b8643e286e21c220493cfe241fbee72e1266",
"4a6a8b65b9e05280c5f29f72c35499e22972f05765755e73bf8d1981fa20d33a",
"a5a455fcb0a5bb8c1cf317300b4bff03c9d... | 1.546 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cccc(F)n5)CC4)cc3n2)cc1Cl | 1db0520238fb96249b1a81bf57c713aa2b03ea0c7385bc9558a1f25e21d8f59d | [
"COc1cc(OC)c(-c2cn3ccc(NC(=O)C(N)CCCCN)cc3n2)cc1Cl",
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)... | [
"9728dd22e7a899dc8a016a05d5f8350aecab55c4d59ffe241e15212e341eac86",
"b41fd4567e4d5641ec2ad73d5d4cd0f20e90791371727328b91cd09f52d9ec4f",
"c81a24cbb905db9096549e007325b8643e286e21c220493cfe241fbee72e1266",
"4a6a8b65b9e05280c5f29f72c35499e22972f05765755e73bf8d1981fa20d33a",
"a5a455fcb0a5bb8c1cf317300b4bff03c9d... | 1.545667 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cccc(F)n5)CC4)cc3n2)cc1Cl | 1db0520238fb96249b1a81bf57c713aa2b03ea0c7385bc9558a1f25e21d8f59d | [
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC(=O)O)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(C)=O)cc3n2)cc1Cl",
"CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=... | [
"e8af03baaf161ed23304808042767b41498d1d4f1f9e111a1ccfe67280e50494",
"6b77570d97bc968963c4d82024bc9e430cb655f50b081a689c4fab85b5c5e63f",
"138bec12390ebbda4259a917c1c473e8502441e8c5fdc240607f31b9239cee3e",
"12c27105c007917cff2ebd11e226323c375c085138c6533cc9ddcb5e8df06690",
"bdbd6268811ce52cbb434f0e9b82d588c16... | 1.545667 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](Nc5ccccn5)CC4)cc3n2)cc1Cl | 2c3b836d411e12154c79d7b333897c64f77e5bcb36ce92679b457aaf6f4397a0 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC(=O)O)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(C)=O)cc3n2)cc1Cl",
"CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=... | [
"e8af03baaf161ed23304808042767b41498d1d4f1f9e111a1ccfe67280e50494",
"6b77570d97bc968963c4d82024bc9e430cb655f50b081a689c4fab85b5c5e63f",
"138bec12390ebbda4259a917c1c473e8502441e8c5fdc240607f31b9239cee3e",
"12c27105c007917cff2ebd11e226323c375c085138c6533cc9ddcb5e8df06690",
"bdbd6268811ce52cbb434f0e9b82d588c16... | 1.545333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](Nc5ccccn5)CC4)cc3n2)cc1Cl | 2c3b836d411e12154c79d7b333897c64f77e5bcb36ce92679b457aaf6f4397a0 | [
"COc1cc(OC)c(-c2cn3ccc(NCCNC(=O)OC(C)(C)C)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CC5)CC4)nc3n2)cc1Cl",
"CCOP(=O)(CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl",
"COc1c... | [
"6ea52cfa63702579beee3ed12514f1e44126848f180f92612c15ce52f19ff8c3",
"f3508a58354dcfa99bddbeafd176e3608f15418a5467477ca632b14c5bd04947",
"5125fc59b492cba934ffa7f3754e4da3a32e91c50b58198dacf53c3f5aa2c719",
"42ae013b1ba821cbe33f0fa44ea8c388f22764e006a53d25f2fce301e733acf2",
"cd10e82c1bbde6ab01bbc53b93d9bdcbb49... | 1.545333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1C#N | 24c0e889abad4a782ae9ee1a349d2c3e155e8af5f0ae58a4c3a576918fa0d917 | [
"COc1cc(OC)c(-c2cn3ccc(NCCNC(=O)OC(C)(C)C)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CC5)CC4)nc3n2)cc1Cl",
"CCOP(=O)(CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl",
"COc1c... | [
"6ea52cfa63702579beee3ed12514f1e44126848f180f92612c15ce52f19ff8c3",
"f3508a58354dcfa99bddbeafd176e3608f15418a5467477ca632b14c5bd04947",
"5125fc59b492cba934ffa7f3754e4da3a32e91c50b58198dacf53c3f5aa2c719",
"42ae013b1ba821cbe33f0fa44ea8c388f22764e006a53d25f2fce301e733acf2",
"cd10e82c1bbde6ab01bbc53b93d9bdcbb49... | 1.545 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1C#N | 24c0e889abad4a782ae9ee1a349d2c3e155e8af5f0ae58a4c3a576918fa0d917 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl",
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(=O)OC(C)(C)C)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCNCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c... | [
"9ed2604275f12abfadd9eaf2cd68df1d566589fb8e77103aabad8f1808ed65e7",
"8a6499b298c828d454a2f32c042895f7032ecbaed3c4eea4f91c0144c4da0fdc",
"6f2a78efda238a8479c61a0ad28f9482d0b3132a67f02799bc90e04c4340fbe5",
"9d90ce337072589d68461389c86254f99efabac7532f76d69672c07a257f677c",
"12d1e90ae2bde0f3d97c738976ccff289cf... | 1.545 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl | 48e4438c729a7e2590acb7382c9c7f1947e330f74749c3b5d4a6e73823ad7ce6 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl",
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(=O)OC(C)(C)C)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCNCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c... | [
"9ed2604275f12abfadd9eaf2cd68df1d566589fb8e77103aabad8f1808ed65e7",
"8a6499b298c828d454a2f32c042895f7032ecbaed3c4eea4f91c0144c4da0fdc",
"6f2a78efda238a8479c61a0ad28f9482d0b3132a67f02799bc90e04c4340fbe5",
"9d90ce337072589d68461389c86254f99efabac7532f76d69672c07a257f677c",
"12d1e90ae2bde0f3d97c738976ccff289cf... | 1.544333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl | 48e4438c729a7e2590acb7382c9c7f1947e330f74749c3b5d4a6e73823ad7ce6 | [
"COc1cc(OCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)C(N)CCCCN)cc3n2)cc1Cl",
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Cl"... | [
"a2cda0cf95832d7308fc26a5ea73dfebec36d62776b4d5bf3013160768575163",
"9728dd22e7a899dc8a016a05d5f8350aecab55c4d59ffe241e15212e341eac86",
"b41fd4567e4d5641ec2ad73d5d4cd0f20e90791371727328b91cd09f52d9ec4f",
"c81a24cbb905db9096549e007325b8643e286e21c220493cfe241fbee72e1266",
"4a6a8b65b9e05280c5f29f72c35499e2297... | 1.544333 |
chembl:1931474 | COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCC(N)CC4)cc3n2)cc1Cl | b4e20d02040cdfb85d62a333c4c5c96d0b20922dc3f0d6d3127435f9565df1a9 | [
"COc1cc(OCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)C(N)CCCCN)cc3n2)cc1Cl",
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Cl"... | [
"a2cda0cf95832d7308fc26a5ea73dfebec36d62776b4d5bf3013160768575163",
"9728dd22e7a899dc8a016a05d5f8350aecab55c4d59ffe241e15212e341eac86",
"b41fd4567e4d5641ec2ad73d5d4cd0f20e90791371727328b91cd09f52d9ec4f",
"c81a24cbb905db9096549e007325b8643e286e21c220493cfe241fbee72e1266",
"4a6a8b65b9e05280c5f29f72c35499e2297... | 1.544 |
chembl:1931474 | COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCC(N)CC4)cc3n2)cc1Cl | b4e20d02040cdfb85d62a333c4c5c96d0b20922dc3f0d6d3127435f9565df1a9 | [
"CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC(=O)O)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(C)=O)cc3n2)cc1Cl",
"CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4... | [
"f839e12de7bc28860b376f1e4daca4ec8de90ef4b13fd11273157a0c87c41c55",
"e8af03baaf161ed23304808042767b41498d1d4f1f9e111a1ccfe67280e50494",
"6b77570d97bc968963c4d82024bc9e430cb655f50b081a689c4fab85b5c5e63f",
"138bec12390ebbda4259a917c1c473e8502441e8c5fdc240607f31b9239cee3e",
"12c27105c007917cff2ebd11e226323c375... | 1.544 |
chembl:1931474 | COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1Cl | 1941bf535cf38afaee06307defdb7e7d12f4f89c1d21fe7ac998ca3ba2a91914 | [
"CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC(=O)O)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(C)=O)cc3n2)cc1Cl",
"CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4... | [
"f839e12de7bc28860b376f1e4daca4ec8de90ef4b13fd11273157a0c87c41c55",
"e8af03baaf161ed23304808042767b41498d1d4f1f9e111a1ccfe67280e50494",
"6b77570d97bc968963c4d82024bc9e430cb655f50b081a689c4fab85b5c5e63f",
"138bec12390ebbda4259a917c1c473e8502441e8c5fdc240607f31b9239cee3e",
"12c27105c007917cff2ebd11e226323c375... | 1.544 |
chembl:1931474 | COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1Cl | 1941bf535cf38afaee06307defdb7e7d12f4f89c1d21fe7ac998ca3ba2a91914 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)C4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(=O)OC(C)(C)C)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CC5)CC4)nc3n2)cc1Cl",
"CCOP(=O)(CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2... | [
"e158d42502c523830c1cbd79e783a48f31b2f04e3a2118f23de7127ed4e3cf6f",
"6ea52cfa63702579beee3ed12514f1e44126848f180f92612c15ce52f19ff8c3",
"f3508a58354dcfa99bddbeafd176e3608f15418a5467477ca632b14c5bd04947",
"5125fc59b492cba934ffa7f3754e4da3a32e91c50b58198dacf53c3f5aa2c719",
"42ae013b1ba821cbe33f0fa44ea8c388f22... | 1.544 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(-c4ccc(NCc5ncc[nH]5)cc4)cc3n2)cc1Cl | e34c06af8a9ed20e744d0fd9dc44a65854ffedc2082e6394c91635af1f7ba7a8 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)C4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NCCNC(=O)OC(C)(C)C)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CC5)CC4)nc3n2)cc1Cl",
"CCOP(=O)(CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC",
"COc1cc(OC)c(-c2... | [
"e158d42502c523830c1cbd79e783a48f31b2f04e3a2118f23de7127ed4e3cf6f",
"6ea52cfa63702579beee3ed12514f1e44126848f180f92612c15ce52f19ff8c3",
"f3508a58354dcfa99bddbeafd176e3608f15418a5467477ca632b14c5bd04947",
"5125fc59b492cba934ffa7f3754e4da3a32e91c50b58198dacf53c3f5aa2c719",
"42ae013b1ba821cbe33f0fa44ea8c388f22... | 1.543333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(-c4ccc(NCc5ncc[nH]5)cc4)cc3n2)cc1Cl | e34c06af8a9ed20e744d0fd9dc44a65854ffedc2082e6394c91635af1f7ba7a8 | [
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl",
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(=O)OC(C)(C)C)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3cc(NCCN)c... | [
"4b161fe31f4c96d30ae805ada07fdb7623ee54e2b6993c0592fa541758cd9fe4",
"9ed2604275f12abfadd9eaf2cd68df1d566589fb8e77103aabad8f1808ed65e7",
"8a6499b298c828d454a2f32c042895f7032ecbaed3c4eea4f91c0144c4da0fdc",
"6f2a78efda238a8479c61a0ad28f9482d0b3132a67f02799bc90e04c4340fbe5",
"9d90ce337072589d68461389c86254f99ef... | 1.543333 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](NCc5ccccc5)CC4)cc3n2)cc1Cl | 442274868234c9356a79cbcb1122553b919d7ab71cfdfd78530eb408d8e1ad59 | [
"COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl",
"CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCNC(=O)OC(C)(C)C)C4)nc3n2)cc1Br",
"COc1cc(OC)c(-c2cn3cc(NCCN)c... | [
"4b161fe31f4c96d30ae805ada07fdb7623ee54e2b6993c0592fa541758cd9fe4",
"9ed2604275f12abfadd9eaf2cd68df1d566589fb8e77103aabad8f1808ed65e7",
"8a6499b298c828d454a2f32c042895f7032ecbaed3c4eea4f91c0144c4da0fdc",
"6f2a78efda238a8479c61a0ad28f9482d0b3132a67f02799bc90e04c4340fbe5",
"9d90ce337072589d68461389c86254f99ef... | 1.542667 |
chembl:1931474 | COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](NCc5ccccc5)CC4)cc3n2)cc1Cl | 442274868234c9356a79cbcb1122553b919d7ab71cfdfd78530eb408d8e1ad59 | [
"COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl",
"COc1cc(OCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(NC(=O)C(N)CCCCN)cc3n2)cc1Cl",
"COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1",
"COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)nc3n2)cc1Cl",
"COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC... | [
"928e7cb64ff175caf65ef0570107291e72d53321a79b0ce6ac2f77eae1aee5e0",
"a2cda0cf95832d7308fc26a5ea73dfebec36d62776b4d5bf3013160768575163",
"9728dd22e7a899dc8a016a05d5f8350aecab55c4d59ffe241e15212e341eac86",
"b41fd4567e4d5641ec2ad73d5d4cd0f20e90791371727328b91cd09f52d9ec4f",
"c81a24cbb905db9096549e007325b8643e2... | 1.542667 |
chembl:1932424 | COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(F)cc1)CC2 | 239c14eb134ebefbe788f1e3753001ebe7e6efc00185360ae69389e987bb98ce | [
"COc1ccc(Cc2nc(O)c3n(c2=O)[C@H](c2ccccc2Cl)c2cc(OC)c(OC)cc2C3)cc1OC",
"COc1ccc(Cc2nc(O)c3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)c2cc(OC)c(OC)cc2C3)cc1OC",
"COc1cc2c(cc1OC)C(c1cccc(-c3cccc([N+](=O)[O-])c3)n1)=NCC2",
"COc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccc(Cl)cc2)cc1OC",
"COc1cc2c(cc1OC)[C@@H](c1ccc(C(F)(F)... | [
"13f1c3f5d008d1d7d158d0d4ef39dba156f6025c34b2d75e8f95ec66b6632e60",
"14d91f0295a2e80592d741e92543b7c9c83fda582c54e8ff2b1dc0411d2ad94c",
"3e551564782496edb1b4a18c5321c61ba09b1d6b234219d8bda3d2d172d149e8",
"caf4d35ac2621214452556c7a60c7d709c3c46c362700e3771fa50f30eb10b69",
"9c54b558e6b7382c9eeda30a97739d482d6... | 1.646333 |
chembl:1932424 | COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(F)cc1)CC2 | 239c14eb134ebefbe788f1e3753001ebe7e6efc00185360ae69389e987bb98ce | [
"COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1cccc([N+](=O)[O-])c1)CC2",
"COc1ccc(OC)c(CC2NC(=O)C3Cc4c(OC)ccc(OC)c4[C@@H](/C=C/c4ccccc4)N3C2=O)c1",
"COc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2Cl)cc1OC",
"COc1ccc(Cc2nc(O)c3n(c2=O)[C@H](c2ccccc2)c2cc(OC)c(OC)cc2C3)cc1OC",
... | [
"430b6f9368279d09f187a17dae729d5f59ebffece371080605cc6b86d7f33818",
"9651080089d99760d2d00b6ed9041e9dfc464623f74a1df1a19e977fc3639616",
"5b314c6ce181d98e90e2c027fab455289476b4fa5b0bb8662cd15e4c567d4e59",
"eedb7f26b57787dbfdb584fd58ebfb7d8519ed93bfd213a261491425bc275534",
"69b0389e4bc9f385b862f9211622713c730... | 1.646333 |
chembl:1932424 | COc1cc2c(cc1OC)[C@H](c1ccc(C(F)(F)F)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(C(F)(F)F)cc1)CC2 | 34ce11472ed9e6a8ed21aaf5cac2244ae83f7ae937ffa7162cb71239fef3f9ad | [
"COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1cccc([N+](=O)[O-])c1)CC2",
"COc1ccc(OC)c(CC2NC(=O)C3Cc4c(OC)ccc(OC)c4[C@@H](/C=C/c4ccccc4)N3C2=O)c1",
"COc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2Cl)cc1OC",
"COc1ccc(Cc2nc(O)c3n(c2=O)[C@H](c2ccccc2)c2cc(OC)c(OC)cc2C3)cc1OC",
... | [
"430b6f9368279d09f187a17dae729d5f59ebffece371080605cc6b86d7f33818",
"9651080089d99760d2d00b6ed9041e9dfc464623f74a1df1a19e977fc3639616",
"5b314c6ce181d98e90e2c027fab455289476b4fa5b0bb8662cd15e4c567d4e59",
"eedb7f26b57787dbfdb584fd58ebfb7d8519ed93bfd213a261491425bc275534",
"69b0389e4bc9f385b862f9211622713c730... | 1.633333 |
chembl:1932424 | COc1cc2c(cc1OC)[C@H](c1ccc(C(F)(F)F)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(C(F)(F)F)cc1)CC2 | 34ce11472ed9e6a8ed21aaf5cac2244ae83f7ae937ffa7162cb71239fef3f9ad | [
"CCCC1c2cc(OC)c(OC)cc2CCN1C(=O)NCCc1ccc(OC)c(OC)c1",
"COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc([N+](=O)[O-])cc1)CC2",
"COc1cc2c(cc1OC)[C@H](c1ccc3ccccc3c1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc3ccccc3c1)CC2",
"CCC1c2cc(OC)c(OC)cc2CCN1C(=O)NCCc1ccc(OC)c(OC)c1",
"CO... | [
"722001655964e1d04b9c216d70b9cb4f39b93add2772dfc31c602fdbffd1506a",
"0c897359c39e04826e7caca2c24bdaf7d308171c461318193aa106c9df7ffebb",
"67e13217aab1f48cc6adae11a0523560f0e147d3bdb9f8c926972cea3fb85e4b",
"09a3467d5cb8c3ee57100508ff0f81bf3ecf37f2987fe90065eafead4a5cb56c",
"f7d40d9dab8eed8406fe7d8677e0f498fef... | 1.633333 |
chembl:1932424 | COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Cl)cc1)CC2 | 405aed4c04fd6a54021a49cc4567eb2abee6dfeb03bd07bbedba8abef8217c8e | [
"CCCC1c2cc(OC)c(OC)cc2CCN1C(=O)NCCc1ccc(OC)c(OC)c1",
"COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc([N+](=O)[O-])cc1)CC2",
"COc1cc2c(cc1OC)[C@H](c1ccc3ccccc3c1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc3ccccc3c1)CC2",
"CCC1c2cc(OC)c(OC)cc2CCN1C(=O)NCCc1ccc(OC)c(OC)c1",
"CO... | [
"722001655964e1d04b9c216d70b9cb4f39b93add2772dfc31c602fdbffd1506a",
"0c897359c39e04826e7caca2c24bdaf7d308171c461318193aa106c9df7ffebb",
"67e13217aab1f48cc6adae11a0523560f0e147d3bdb9f8c926972cea3fb85e4b",
"09a3467d5cb8c3ee57100508ff0f81bf3ecf37f2987fe90065eafead4a5cb56c",
"f7d40d9dab8eed8406fe7d8677e0f498fef... | 1.620667 |
chembl:1932424 | COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Cl)cc1)CC2 | 405aed4c04fd6a54021a49cc4567eb2abee6dfeb03bd07bbedba8abef8217c8e | [
"COc1cc(CC2NC(=O)C(Cc3cc(OC)c(OC)c(C)c3OC)NC2=O)c(OC)c(C)c1OC",
"COc1cc2c(cc1OC)C(c1cccc(-c3cccc([N+](=O)[O-])c3)n1)NCC2",
"COc1cc2c(cc1OC)[C@H](c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)CC2",
"COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCC2... | [
"262b3f5f4a350548b564ee3fac404530df4b922c9a8b188680e150001a3273fb",
"f863571aff326c03e9c61bfd2743444b2caeea3ee58e2e2acd1b954f0ca31ccf",
"e14b7797db15fc80527ef0fd51b8e15026de584d519a914d642e7c41dd68133f",
"14514ee609c1f7d3d3465e12ecabc600c3efa00578eaadc7bc5052c752ffacca",
"f6adfae65aeb21614f7eb5b52e4f3cb7a42... | 1.620667 |
chembl:1932424 | COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccccc1)CC2 | cfea2bc090ab60a62511d7abd9ab274647d4ce5ebcd1f6e831ff77e218186e36 | [
"COc1cc(CC2NC(=O)C(Cc3cc(OC)c(OC)c(C)c3OC)NC2=O)c(OC)c(C)c1OC",
"COc1cc2c(cc1OC)C(c1cccc(-c3cccc([N+](=O)[O-])c3)n1)NCC2",
"COc1cc2c(cc1OC)[C@H](c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)CC2",
"COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCC2... | [
"262b3f5f4a350548b564ee3fac404530df4b922c9a8b188680e150001a3273fb",
"f863571aff326c03e9c61bfd2743444b2caeea3ee58e2e2acd1b954f0ca31ccf",
"e14b7797db15fc80527ef0fd51b8e15026de584d519a914d642e7c41dd68133f",
"14514ee609c1f7d3d3465e12ecabc600c3efa00578eaadc7bc5052c752ffacca",
"f6adfae65aeb21614f7eb5b52e4f3cb7a42... | 1.618333 |
chembl:1932424 | COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccccc1)CC2 | cfea2bc090ab60a62511d7abd9ab274647d4ce5ebcd1f6e831ff77e218186e36 | [
"COc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccc([N+](=O)[O-])c2)cc1OC",
"COc1ccc(Cc2nc(O)c3n(c2=O)[C@H](c2ccccc2Cl)c2cc(OC)c(OC)cc2C3)cc1OC",
"COc1ccc(Cc2nc(O)c3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)c2cc(OC)c(OC)cc2C3)cc1OC",
"COc1cc2c(cc1OC)C(c1cccc(-c3cccc([N+](=O)[O-])c3)n1)=NCC2",
"COc1ccc(CCNC(=O)N2CCc3cc(... | [
"028407585fb7a39d1fb4c0d55c312a4412ac0c3d07755855dee32714cbed2e3b",
"13f1c3f5d008d1d7d158d0d4ef39dba156f6025c34b2d75e8f95ec66b6632e60",
"14d91f0295a2e80592d741e92543b7c9c83fda582c54e8ff2b1dc0411d2ad94c",
"3e551564782496edb1b4a18c5321c61ba09b1d6b234219d8bda3d2d172d149e8",
"caf4d35ac2621214452556c7a60c7d709c3... | 1.618333 |
chembl:1932424 | COc1cc(Cc2nc(O)c3n(c2=O)[C@H](c2ccccc2)c2c(c(OC)c(C)c(OC)c2OC)C3)c(OC)c(C)c1OC | 3ee10c929aa6c2a7f3b944e9cb03e5e7a058d1453678e3aac28cf4bd8e1c6cf7 | [
"COc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccc([N+](=O)[O-])c2)cc1OC",
"COc1ccc(Cc2nc(O)c3n(c2=O)[C@H](c2ccccc2Cl)c2cc(OC)c(OC)cc2C3)cc1OC",
"COc1ccc(Cc2nc(O)c3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)c2cc(OC)c(OC)cc2C3)cc1OC",
"COc1cc2c(cc1OC)C(c1cccc(-c3cccc([N+](=O)[O-])c3)n1)=NCC2",
"COc1ccc(CCNC(=O)N2CCc3cc(... | [
"028407585fb7a39d1fb4c0d55c312a4412ac0c3d07755855dee32714cbed2e3b",
"13f1c3f5d008d1d7d158d0d4ef39dba156f6025c34b2d75e8f95ec66b6632e60",
"14d91f0295a2e80592d741e92543b7c9c83fda582c54e8ff2b1dc0411d2ad94c",
"3e551564782496edb1b4a18c5321c61ba09b1d6b234219d8bda3d2d172d149e8",
"caf4d35ac2621214452556c7a60c7d709c3... | 1.615333 |
chembl:1932424 | COc1cc(Cc2nc(O)c3n(c2=O)[C@H](c2ccccc2)c2c(c(OC)c(C)c(OC)c2OC)C3)c(OC)c(C)c1OC | 3ee10c929aa6c2a7f3b944e9cb03e5e7a058d1453678e3aac28cf4bd8e1c6cf7 | [
"COc1cc2c(cc1OC)[C@H](c1cccc(-c3cccc([N+](=O)[O-])c3)n1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1cccc(-c3cccc([N+](=O)[O-])c3)n1)CC2",
"COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1cccc([N+](=O)[O-])c1)CC2",
"COc1ccc(OC)c(CC2NC(=O)C3Cc4c(OC)ccc(OC)c4[C@@H](/C=C/c4ccccc4)N3C2=O)c1",... | [
"7154926b12ad2305ad6e176b8c668441f109590f31b60bc07cd20a6554000968",
"430b6f9368279d09f187a17dae729d5f59ebffece371080605cc6b86d7f33818",
"9651080089d99760d2d00b6ed9041e9dfc464623f74a1df1a19e977fc3639616",
"5b314c6ce181d98e90e2c027fab455289476b4fa5b0bb8662cd15e4c567d4e59",
"eedb7f26b57787dbfdb584fd58ebfb7d851... | 1.615333 |
chembl:1933832 | Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1C | a3ba6471e8df55a9439bc2420364a9d7da760d90c0ab1359f8429183e3108aac | [
"Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C",
"Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3",
"Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl",
"Cc1cc(C)c2c(N)c(C(O)c3ccccc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1",
"COc1ccc(C(O)c2sc3nc(C)cc(C)c3c2N)cc1",
"Cc1nnc2sc(C(O)c3cccnc3)c(N)c2c1C"
] | [
"3afffd43dee31926e753d7c9d455fef351b2e162caf8fd2de2873d96d4c22e94",
"dce0cb0de000aa9ce6e8373c72134f0d9311b92f8cbc6242189bbbeb58fa92cd",
"6796df2b3c6e0800d5b630262398d750d779cb75a9463b3317692e17204c6062",
"70d85049e90a0ecdcac4ab1b5da25e13761a518bf0b7980ed0dd374cba4ce3c0",
"4bf339cc1f10d60b1d7035566936ca10b4e... | 1.645667 |
chembl:1933832 | Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1C | a3ba6471e8df55a9439bc2420364a9d7da760d90c0ab1359f8429183e3108aac | [
"Cc1cc(C)c2c(N)c(C(O)c3ccc(O)cc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3",
"Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1",
"COc1ccc(C(O)c2sc3nnc(C)c(C)c3c2N)cc1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3",
"Cc1nnc2sc(C(O)c3ccccc3)c(N)c2c1C"
] | [
"58ce76ea1a2790080545f9d3155d784e2db7b7f8c963129c6e41f93fe77a7da7",
"d89d1d01b462d907de43e59f8b9707aa922509a67a5b82ec7c4e23595304ccff",
"7f8096e791defec6d1d833955137738d590f735ab54c7d6e9fe75ae0818713a4",
"2d6d796cdb1ea9ec8bcef81e3861921aecc5f09db920c51007740588842848ba",
"222e79679a46c94ee87aaff1529b4367f7b... | 1.645667 |
chembl:1933832 | Cc1nnc2sc(C(=O)c3ccccc3)c(N)c2c1C | 486f0c22fa2303387992f66ab49e0197af93b7da71ad7847aa659961596c895c | [
"Cc1cc(C)c2c(N)c(C(O)c3ccc(O)cc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3",
"Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1",
"COc1ccc(C(O)c2sc3nnc(C)c(C)c3c2N)cc1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3",
"Cc1nnc2sc(C(O)c3ccccc3)c(N)c2c1C"
] | [
"58ce76ea1a2790080545f9d3155d784e2db7b7f8c963129c6e41f93fe77a7da7",
"d89d1d01b462d907de43e59f8b9707aa922509a67a5b82ec7c4e23595304ccff",
"7f8096e791defec6d1d833955137738d590f735ab54c7d6e9fe75ae0818713a4",
"2d6d796cdb1ea9ec8bcef81e3861921aecc5f09db920c51007740588842848ba",
"222e79679a46c94ee87aaff1529b4367f7b... | 1.634333 |
chembl:1933832 | Cc1nnc2sc(C(=O)c3ccccc3)c(N)c2c1C | 486f0c22fa2303387992f66ab49e0197af93b7da71ad7847aa659961596c895c | [
"Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl",
"Cc1nnc2sc(C(O)c3ccncc3)c(N)c2c1C",
"Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C",
"Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3",
"Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl",
"Cc1cc(C)c2c(N)c(C(O)c3ccccc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1"
] | [
"d2da2d81554a979bd91623eff0714d5e6d358bafb04d716005fd8b80fc38ee34",
"81b58cb0117ff6dfada06e67f4eb2113e58f665d97126fd2513ffc325fff2edf",
"3afffd43dee31926e753d7c9d455fef351b2e162caf8fd2de2873d96d4c22e94",
"dce0cb0de000aa9ce6e8373c72134f0d9311b92f8cbc6242189bbbeb58fa92cd",
"6796df2b3c6e0800d5b630262398d750d77... | 1.634333 |
chembl:1933832 | Nc1c(C(=O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3 | 56720780a575a0fd8d7d37fd1da84964ed863aef5770bc2f21ab6f50f361cc37 | [
"Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl",
"Cc1nnc2sc(C(O)c3ccncc3)c(N)c2c1C",
"Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C",
"Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3",
"Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl",
"Cc1cc(C)c2c(N)c(C(O)c3ccccc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1"
] | [
"d2da2d81554a979bd91623eff0714d5e6d358bafb04d716005fd8b80fc38ee34",
"81b58cb0117ff6dfada06e67f4eb2113e58f665d97126fd2513ffc325fff2edf",
"3afffd43dee31926e753d7c9d455fef351b2e162caf8fd2de2873d96d4c22e94",
"dce0cb0de000aa9ce6e8373c72134f0d9311b92f8cbc6242189bbbeb58fa92cd",
"6796df2b3c6e0800d5b630262398d750d77... | 1.633 |
chembl:1933832 | Nc1c(C(=O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3 | 56720780a575a0fd8d7d37fd1da84964ed863aef5770bc2f21ab6f50f361cc37 | [
"COc1ccc(C(O)c2sc3nc(C)cc(C)c3c2N)cc1",
"Cc1nnc2sc(C(O)c3cccnc3)c(N)c2c1C",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(O)cc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3",
"Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1",
"COc1ccc(C(O)c2sc3nnc(C)c(C)c3c2N)cc1"
] | [
"46f7b4e66c82c6e51df0c490c041b8ef51e8e210212a4b2de5a5c81757fe5f56",
"c8969bb12d0141082b4e46a83cf6251da9f759e962d1dcacb96358449427a72a",
"58ce76ea1a2790080545f9d3155d784e2db7b7f8c963129c6e41f93fe77a7da7",
"d89d1d01b462d907de43e59f8b9707aa922509a67a5b82ec7c4e23595304ccff",
"7f8096e791defec6d1d833955137738d590... | 1.633 |
chembl:1933832 | Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)c(Cl)c3)sc2n1 | bc3e2909c1a85ac8fbeb0a10569f2856dc55371fcc9ff5bf16a330cc2afd9797 | [
"COc1ccc(C(O)c2sc3nc(C)cc(C)c3c2N)cc1",
"Cc1nnc2sc(C(O)c3cccnc3)c(N)c2c1C",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(O)cc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3",
"Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1",
"COc1ccc(C(O)c2sc3nnc(C)c(C)c3c2N)cc1"
] | [
"46f7b4e66c82c6e51df0c490c041b8ef51e8e210212a4b2de5a5c81757fe5f56",
"c8969bb12d0141082b4e46a83cf6251da9f759e962d1dcacb96358449427a72a",
"58ce76ea1a2790080545f9d3155d784e2db7b7f8c963129c6e41f93fe77a7da7",
"d89d1d01b462d907de43e59f8b9707aa922509a67a5b82ec7c4e23595304ccff",
"7f8096e791defec6d1d833955137738d590... | 1.632 |
chembl:1933832 | Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)c(Cl)c3)sc2n1 | bc3e2909c1a85ac8fbeb0a10569f2856dc55371fcc9ff5bf16a330cc2afd9797 | [
"Nc1c(C(O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3",
"Cc1nnc2sc(C(O)c3ccccc3)c(N)c2c1C",
"Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl",
"Cc1nnc2sc(C(O)c3ccncc3)c(N)c2c1C",
"Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C",
"Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3",
"Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl"
] | [
"fa2641275077b18c3212091ec48f810c2ecf3c51c19b970000436bffae125b07",
"ca0ed69fa8c753553d55651e976af4895a4bbbf518f13da956c2d53eb978b8d8",
"d2da2d81554a979bd91623eff0714d5e6d358bafb04d716005fd8b80fc38ee34",
"81b58cb0117ff6dfada06e67f4eb2113e58f665d97126fd2513ffc325fff2edf",
"3afffd43dee31926e753d7c9d455fef351b... | 1.632 |
chembl:1933832 | COc1ccc(CCC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F | 93bec8b58161b171f803c7921f7afcf7f90fb8594f25f24507e0c94c227ee223 | [
"Nc1c(C(O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3",
"Cc1nnc2sc(C(O)c3ccccc3)c(N)c2c1C",
"Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl",
"Cc1nnc2sc(C(O)c3ccncc3)c(N)c2c1C",
"Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C",
"Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3",
"Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl"
] | [
"fa2641275077b18c3212091ec48f810c2ecf3c51c19b970000436bffae125b07",
"ca0ed69fa8c753553d55651e976af4895a4bbbf518f13da956c2d53eb978b8d8",
"d2da2d81554a979bd91623eff0714d5e6d358bafb04d716005fd8b80fc38ee34",
"81b58cb0117ff6dfada06e67f4eb2113e58f665d97126fd2513ffc325fff2edf",
"3afffd43dee31926e753d7c9d455fef351b... | 1.628333 |
chembl:1933832 | COc1ccc(CCC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F | 93bec8b58161b171f803c7921f7afcf7f90fb8594f25f24507e0c94c227ee223 | [
"Cc1cc(C)c2c(N)c(C(O)c3ccccc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1",
"COc1ccc(C(O)c2sc3nc(C)cc(C)c3c2N)cc1",
"Cc1nnc2sc(C(O)c3cccnc3)c(N)c2c1C",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(O)cc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3"
] | [
"70d85049e90a0ecdcac4ab1b5da25e13761a518bf0b7980ed0dd374cba4ce3c0",
"4bf339cc1f10d60b1d7035566936ca10b4edf0035c30f487c255e1794627e7ff",
"46f7b4e66c82c6e51df0c490c041b8ef51e8e210212a4b2de5a5c81757fe5f56",
"c8969bb12d0141082b4e46a83cf6251da9f759e962d1dcacb96358449427a72a",
"58ce76ea1a2790080545f9d3155d784e2db... | 1.628333 |
chembl:1933832 | Cc1nnc2sc(C(=O)c3ccc(F)cc3F)c(N)c2c1C | 25ad0bcfb48bdc4f43b31505f6831284f0beb4d99fd9b240b57a8d231a4a1a5f | [
"Cc1cc(C)c2c(N)c(C(O)c3ccccc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1",
"COc1ccc(C(O)c2sc3nc(C)cc(C)c3c2N)cc1",
"Cc1nnc2sc(C(O)c3cccnc3)c(N)c2c1C",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(O)cc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3"
] | [
"70d85049e90a0ecdcac4ab1b5da25e13761a518bf0b7980ed0dd374cba4ce3c0",
"4bf339cc1f10d60b1d7035566936ca10b4edf0035c30f487c255e1794627e7ff",
"46f7b4e66c82c6e51df0c490c041b8ef51e8e210212a4b2de5a5c81757fe5f56",
"c8969bb12d0141082b4e46a83cf6251da9f759e962d1dcacb96358449427a72a",
"58ce76ea1a2790080545f9d3155d784e2db... | 1.622333 |
chembl:1933832 | Cc1nnc2sc(C(=O)c3ccc(F)cc3F)c(N)c2c1C | 25ad0bcfb48bdc4f43b31505f6831284f0beb4d99fd9b240b57a8d231a4a1a5f | [
"Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1",
"COc1ccc(C(O)c2sc3nnc(C)c(C)c3c2N)cc1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3",
"Cc1nnc2sc(C(O)c3ccccc3)c(N)c2c1C",
"Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl",
"Cc1nnc2sc(C(O)c3ccncc3)c(N)c2c1C",
"Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C"
] | [
"2d6d796cdb1ea9ec8bcef81e3861921aecc5f09db920c51007740588842848ba",
"222e79679a46c94ee87aaff1529b4367f7b95566b75aa97b571730375d8a9a5e",
"fa2641275077b18c3212091ec48f810c2ecf3c51c19b970000436bffae125b07",
"ca0ed69fa8c753553d55651e976af4895a4bbbf518f13da956c2d53eb978b8d8",
"d2da2d81554a979bd91623eff0714d5e6d3... | 1.622333 |
chembl:1933832 | Cc1cc(C)c2c(N)c(C(=O)c3ccc(O)cc3)sc2n1 | 65f47b0d5e5c1a6031926184d991129fa5351f47610f65734a40741b93ba7a35 | [
"Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1",
"COc1ccc(C(O)c2sc3nnc(C)c(C)c3c2N)cc1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3",
"Cc1nnc2sc(C(O)c3ccccc3)c(N)c2c1C",
"Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl",
"Cc1nnc2sc(C(O)c3ccncc3)c(N)c2c1C",
"Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C"
] | [
"2d6d796cdb1ea9ec8bcef81e3861921aecc5f09db920c51007740588842848ba",
"222e79679a46c94ee87aaff1529b4367f7b95566b75aa97b571730375d8a9a5e",
"fa2641275077b18c3212091ec48f810c2ecf3c51c19b970000436bffae125b07",
"ca0ed69fa8c753553d55651e976af4895a4bbbf518f13da956c2d53eb978b8d8",
"d2da2d81554a979bd91623eff0714d5e6d3... | 1.622333 |
chembl:1933832 | Cc1cc(C)c2c(N)c(C(=O)c3ccc(O)cc3)sc2n1 | 65f47b0d5e5c1a6031926184d991129fa5351f47610f65734a40741b93ba7a35 | [
"Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3",
"Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl",
"Cc1cc(C)c2c(N)c(C(O)c3ccccc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1",
"COc1ccc(C(O)c2sc3nc(C)cc(C)c3c2N)cc1",
"Cc1nnc2sc(C(O)c3cccnc3)c(N)c2c1C",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(O)cc3)sc2n1"
] | [
"dce0cb0de000aa9ce6e8373c72134f0d9311b92f8cbc6242189bbbeb58fa92cd",
"6796df2b3c6e0800d5b630262398d750d779cb75a9463b3317692e17204c6062",
"70d85049e90a0ecdcac4ab1b5da25e13761a518bf0b7980ed0dd374cba4ce3c0",
"4bf339cc1f10d60b1d7035566936ca10b4edf0035c30f487c255e1794627e7ff",
"46f7b4e66c82c6e51df0c490c041b8ef51e... | 1.622333 |
chembl:1933832 | Nc1c(C(=O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3 | a00185c9c4f8ac412f0e41a71f058e661556a39495ce499a279928ceae84ef1c | [
"Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3",
"Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl",
"Cc1cc(C)c2c(N)c(C(O)c3ccccc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1",
"COc1ccc(C(O)c2sc3nc(C)cc(C)c3c2N)cc1",
"Cc1nnc2sc(C(O)c3cccnc3)c(N)c2c1C",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(O)cc3)sc2n1"
] | [
"dce0cb0de000aa9ce6e8373c72134f0d9311b92f8cbc6242189bbbeb58fa92cd",
"6796df2b3c6e0800d5b630262398d750d779cb75a9463b3317692e17204c6062",
"70d85049e90a0ecdcac4ab1b5da25e13761a518bf0b7980ed0dd374cba4ce3c0",
"4bf339cc1f10d60b1d7035566936ca10b4edf0035c30f487c255e1794627e7ff",
"46f7b4e66c82c6e51df0c490c041b8ef51e... | 1.621 |
chembl:1933832 | Nc1c(C(=O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3 | a00185c9c4f8ac412f0e41a71f058e661556a39495ce499a279928ceae84ef1c | [
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3",
"Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1",
"COc1ccc(C(O)c2sc3nnc(C)c(C)c3c2N)cc1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3",
"Cc1nnc2sc(C(O)c3ccccc3)c(N)c2c1C",
"Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl"
] | [
"d89d1d01b462d907de43e59f8b9707aa922509a67a5b82ec7c4e23595304ccff",
"7f8096e791defec6d1d833955137738d590f735ab54c7d6e9fe75ae0818713a4",
"2d6d796cdb1ea9ec8bcef81e3861921aecc5f09db920c51007740588842848ba",
"222e79679a46c94ee87aaff1529b4367f7b95566b75aa97b571730375d8a9a5e",
"fa2641275077b18c3212091ec48f810c2ec... | 1.621 |
chembl:1933832 | Cc1nnc2sc(C(=O)c3cccnc3)c(N)c2c1C | 02f1a7bf70783249d33d8399c5d74569966aa7d477815a1c285929fea560b43e | [
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3",
"Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1",
"COc1ccc(C(O)c2sc3nnc(C)c(C)c3c2N)cc1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3",
"Cc1nnc2sc(C(O)c3ccccc3)c(N)c2c1C",
"Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl"
] | [
"d89d1d01b462d907de43e59f8b9707aa922509a67a5b82ec7c4e23595304ccff",
"7f8096e791defec6d1d833955137738d590f735ab54c7d6e9fe75ae0818713a4",
"2d6d796cdb1ea9ec8bcef81e3861921aecc5f09db920c51007740588842848ba",
"222e79679a46c94ee87aaff1529b4367f7b95566b75aa97b571730375d8a9a5e",
"fa2641275077b18c3212091ec48f810c2ec... | 1.621 |
chembl:1933832 | Cc1nnc2sc(C(=O)c3cccnc3)c(N)c2c1C | 02f1a7bf70783249d33d8399c5d74569966aa7d477815a1c285929fea560b43e | [
"Cc1nnc2sc(C(O)c3ccncc3)c(N)c2c1C",
"Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C",
"Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3",
"Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl",
"Cc1cc(C)c2c(N)c(C(O)c3ccccc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1",
"COc1ccc(C(O)c2sc3nc(C)cc(C)c3c2N)cc1"
] | [
"81b58cb0117ff6dfada06e67f4eb2113e58f665d97126fd2513ffc325fff2edf",
"3afffd43dee31926e753d7c9d455fef351b2e162caf8fd2de2873d96d4c22e94",
"dce0cb0de000aa9ce6e8373c72134f0d9311b92f8cbc6242189bbbeb58fa92cd",
"6796df2b3c6e0800d5b630262398d750d779cb75a9463b3317692e17204c6062",
"70d85049e90a0ecdcac4ab1b5da25e13761... | 1.621 |
chembl:1933832 | Cc1nc2sc(C(=O)c3cccnc3)c(N)c2c(C)c1Cl | cdb25cd301e867fdfa843444e32b898c54835f8cce8d4b8b190cd2773f8008b1 | [
"Cc1nnc2sc(C(O)c3ccncc3)c(N)c2c1C",
"Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C",
"Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3",
"Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl",
"Cc1cc(C)c2c(N)c(C(O)c3ccccc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1",
"COc1ccc(C(O)c2sc3nc(C)cc(C)c3c2N)cc1"
] | [
"81b58cb0117ff6dfada06e67f4eb2113e58f665d97126fd2513ffc325fff2edf",
"3afffd43dee31926e753d7c9d455fef351b2e162caf8fd2de2873d96d4c22e94",
"dce0cb0de000aa9ce6e8373c72134f0d9311b92f8cbc6242189bbbeb58fa92cd",
"6796df2b3c6e0800d5b630262398d750d779cb75a9463b3317692e17204c6062",
"70d85049e90a0ecdcac4ab1b5da25e13761... | 1.621 |
chembl:1933832 | Cc1nc2sc(C(=O)c3cccnc3)c(N)c2c(C)c1Cl | cdb25cd301e867fdfa843444e32b898c54835f8cce8d4b8b190cd2773f8008b1 | [
"Cc1nnc2sc(C(O)c3cccnc3)c(N)c2c1C",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(O)cc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3",
"Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1",
"COc1ccc(C(O)c2sc3nnc(C)c(C)c3c2N)cc1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3"
] | [
"c8969bb12d0141082b4e46a83cf6251da9f759e962d1dcacb96358449427a72a",
"58ce76ea1a2790080545f9d3155d784e2db7b7f8c963129c6e41f93fe77a7da7",
"d89d1d01b462d907de43e59f8b9707aa922509a67a5b82ec7c4e23595304ccff",
"7f8096e791defec6d1d833955137738d590f735ab54c7d6e9fe75ae0818713a4",
"2d6d796cdb1ea9ec8bcef81e3861921aecc... | 1.621 |
chembl:1933832 | COc1ccc(C(=O)c2sc3nc(C)cc(C)c3c2N)cc1 | 1f63720f3a6ffb532a11a958f0fc9d683daf788ac1b059f28ce3982af0e26a6a | [
"Cc1nnc2sc(C(O)c3cccnc3)c(N)c2c1C",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(O)cc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3",
"Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1",
"COc1ccc(C(O)c2sc3nnc(C)c(C)c3c2N)cc1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3"
] | [
"c8969bb12d0141082b4e46a83cf6251da9f759e962d1dcacb96358449427a72a",
"58ce76ea1a2790080545f9d3155d784e2db7b7f8c963129c6e41f93fe77a7da7",
"d89d1d01b462d907de43e59f8b9707aa922509a67a5b82ec7c4e23595304ccff",
"7f8096e791defec6d1d833955137738d590f735ab54c7d6e9fe75ae0818713a4",
"2d6d796cdb1ea9ec8bcef81e3861921aecc... | 1.618667 |
chembl:1933832 | COc1ccc(C(=O)c2sc3nc(C)cc(C)c3c2N)cc1 | 1f63720f3a6ffb532a11a958f0fc9d683daf788ac1b059f28ce3982af0e26a6a | [
"Cc1nnc2sc(C(O)c3ccccc3)c(N)c2c1C",
"Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl",
"Cc1nnc2sc(C(O)c3ccncc3)c(N)c2c1C",
"Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C",
"Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3",
"Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl",
"Cc1cc(C)c2c(N)c(C(O)c3ccccc3)sc2n1"
] | [
"ca0ed69fa8c753553d55651e976af4895a4bbbf518f13da956c2d53eb978b8d8",
"d2da2d81554a979bd91623eff0714d5e6d358bafb04d716005fd8b80fc38ee34",
"81b58cb0117ff6dfada06e67f4eb2113e58f665d97126fd2513ffc325fff2edf",
"3afffd43dee31926e753d7c9d455fef351b2e162caf8fd2de2873d96d4c22e94",
"dce0cb0de000aa9ce6e8373c72134f0d931... | 1.618667 |
chembl:1933832 | Cc1cc(C)c2c(N)c(C(=O)CCc3ccncc3)sc2n1 | 6f07024f64af264b3d618f03bc0b2780ec0f64af84c9747ed1d55fb346cbfd6d | [
"Cc1nnc2sc(C(O)c3ccccc3)c(N)c2c1C",
"Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl",
"Cc1nnc2sc(C(O)c3ccncc3)c(N)c2c1C",
"Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C",
"Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3",
"Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl",
"Cc1cc(C)c2c(N)c(C(O)c3ccccc3)sc2n1"
] | [
"ca0ed69fa8c753553d55651e976af4895a4bbbf518f13da956c2d53eb978b8d8",
"d2da2d81554a979bd91623eff0714d5e6d358bafb04d716005fd8b80fc38ee34",
"81b58cb0117ff6dfada06e67f4eb2113e58f665d97126fd2513ffc325fff2edf",
"3afffd43dee31926e753d7c9d455fef351b2e162caf8fd2de2873d96d4c22e94",
"dce0cb0de000aa9ce6e8373c72134f0d931... | 1.617333 |
chembl:1933832 | Cc1cc(C)c2c(N)c(C(=O)CCc3ccncc3)sc2n1 | 6f07024f64af264b3d618f03bc0b2780ec0f64af84c9747ed1d55fb346cbfd6d | [
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1",
"COc1ccc(C(O)c2sc3nc(C)cc(C)c3c2N)cc1",
"Cc1nnc2sc(C(O)c3cccnc3)c(N)c2c1C",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(O)cc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3",
"Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1"
] | [
"4bf339cc1f10d60b1d7035566936ca10b4edf0035c30f487c255e1794627e7ff",
"46f7b4e66c82c6e51df0c490c041b8ef51e8e210212a4b2de5a5c81757fe5f56",
"c8969bb12d0141082b4e46a83cf6251da9f759e962d1dcacb96358449427a72a",
"58ce76ea1a2790080545f9d3155d784e2db7b7f8c963129c6e41f93fe77a7da7",
"d89d1d01b462d907de43e59f8b9707aa922... | 1.617333 |
chembl:1933832 | Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1Cl | ce3af8685199aa23469e93aab1e2760757fec1747ae094d2a21f699f8b01a086 | [
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1",
"COc1ccc(C(O)c2sc3nc(C)cc(C)c3c2N)cc1",
"Cc1nnc2sc(C(O)c3cccnc3)c(N)c2c1C",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(O)cc3)sc2n1",
"Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3",
"Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1"
] | [
"4bf339cc1f10d60b1d7035566936ca10b4edf0035c30f487c255e1794627e7ff",
"46f7b4e66c82c6e51df0c490c041b8ef51e8e210212a4b2de5a5c81757fe5f56",
"c8969bb12d0141082b4e46a83cf6251da9f759e962d1dcacb96358449427a72a",
"58ce76ea1a2790080545f9d3155d784e2db7b7f8c963129c6e41f93fe77a7da7",
"d89d1d01b462d907de43e59f8b9707aa922... | 1.613667 |
chembl:1933832 | Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1Cl | ce3af8685199aa23469e93aab1e2760757fec1747ae094d2a21f699f8b01a086 | [
"COc1ccc(C(O)c2sc3nnc(C)c(C)c3c2N)cc1",
"Nc1c(C(O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3",
"Cc1nnc2sc(C(O)c3ccccc3)c(N)c2c1C",
"Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl",
"Cc1nnc2sc(C(O)c3ccncc3)c(N)c2c1C",
"Cc1nnc2sc(C(O)c3ccc(F)cc3F)c(N)c2c1C",
"Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3"
] | [
"222e79679a46c94ee87aaff1529b4367f7b95566b75aa97b571730375d8a9a5e",
"fa2641275077b18c3212091ec48f810c2ecf3c51c19b970000436bffae125b07",
"ca0ed69fa8c753553d55651e976af4895a4bbbf518f13da956c2d53eb978b8d8",
"d2da2d81554a979bd91623eff0714d5e6d358bafb04d716005fd8b80fc38ee34",
"81b58cb0117ff6dfada06e67f4eb2113e58... | 1.613667 |
chembl:1935724 | O=C(O)CCC(O)c1ccc(OCc2ccccc2)cc1 | 56db4d8fb7e4c3e090e7eb630a25edab023ea8638ae1d15662fc94f45e4f37a4 | [
"COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1",
"N=c1ccc(-c2cccc(Cl)c2)nn1CCCC(=O)O",
"N=c1ccc(-c2ccccc2)nn1CCCC(=O)O",
"O=C(O)CC1CN2N=C(c3ccc(Cl)cc3)C=CC2=N1",
"N=c1ccc(-c2ccc(O)cc2)nn1CCCC(=O)O",
"O=C(O)CC1CN2N=C(c3ccccc3)C=CC2=N1",
"N=c1ccc(-c2ccc([N+](=O)[O-])cc2)nn1CCCC(=O)O"
] | [
"92f0a4f107a552356165a80e8be858e72b7823a60b12bc2eb782b5def19a53bf",
"ccc2717627e522d0fa20187d5046c5d7250f0b4583bdab2538e67bfcf615169e",
"c0b27f85b08426a0685a708d5d16e1bad86f8a22b9b24930508c43fdbb3e7db4",
"bfc968e32864db965b851a9abda7bccbebe624fd25f21e86aaca89aa3f46a1d8",
"b437f2c26de2f2e5d7a6dfbbe812879c7f2... | 1.605667 |
chembl:1935724 | O=C(O)CCC(O)c1ccc(OCc2ccccc2)cc1 | 56db4d8fb7e4c3e090e7eb630a25edab023ea8638ae1d15662fc94f45e4f37a4 | [
"N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc(O)c2)nn1CCCC(=O)O",
"O=C(O)Cc1cn2ccccc2n1",
"NCCCC(=O)O",
"COc1ccc(C2=NN3CC(CC(=O)O)N=C3C=C2)cc1",
"N=c1ccc(-c2ccc(Cl)cc2)nn1CCCC(=O)O"
] | [
"80e37277224732d8c0da75f19984c096f292a2c93ae9f5dc97d95ee725b3273a",
"f4834d1aca48dd7ef80dc796c0d00d068eeeb6292af8573ffa907d608dec7c30",
"4df3e4e99f33dbe41fbd4c394d795428a9aa9dd4ffa0112eb6e9ecc618008cfa",
"0bf4a95bc6d0084995804c1615cb6b9331ca278f7a57a4a8b4b14642a30afb69",
"27b4ab76df9e47a44493de80500c8bd7328... | 1.605667 |
chembl:1935724 | O=C(O)Cc1cn2nc(-c3ccc(Cl)c(Cl)c3)ccc2n1 | de9f7373754a68e8232e302e61d0f21002543777b7fc7b726f1a1f95d0760bb1 | [
"N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc(O)c2)nn1CCCC(=O)O",
"O=C(O)Cc1cn2ccccc2n1",
"NCCCC(=O)O",
"COc1ccc(C2=NN3CC(CC(=O)O)N=C3C=C2)cc1",
"N=c1ccc(-c2ccc(Cl)cc2)nn1CCCC(=O)O"
] | [
"80e37277224732d8c0da75f19984c096f292a2c93ae9f5dc97d95ee725b3273a",
"f4834d1aca48dd7ef80dc796c0d00d068eeeb6292af8573ffa907d608dec7c30",
"4df3e4e99f33dbe41fbd4c394d795428a9aa9dd4ffa0112eb6e9ecc618008cfa",
"0bf4a95bc6d0084995804c1615cb6b9331ca278f7a57a4a8b4b14642a30afb69",
"27b4ab76df9e47a44493de80500c8bd7328... | 1.600667 |
chembl:1935724 | O=C(O)Cc1cn2nc(-c3ccc(Cl)c(Cl)c3)ccc2n1 | de9f7373754a68e8232e302e61d0f21002543777b7fc7b726f1a1f95d0760bb1 | [
"O=C(O)CC1CN2N=C(c3cccc(Cl)c3)C=CC2=N1",
"On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1",
"On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1",
"COc1cccc(C2=NN3CC(CC(=O)O)N=C3C=C2)c1",
"COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1",
"N=c1ccc(-c2cccc(Cl)c2)nn1CCCC(=O)O",
"N=c1ccc(-c2ccccc2)nn1CCCC(=O)O"
] | [
"141feefcae95de29b5bcd07c0d0c184948e296328149e160e923e683d6734fcc",
"b65a03f63b17e9d14d1b4aee69b97a559aa052854faf0184c5c4a72b00beb3a0",
"737850a65196886c4ffe3b79f32581bce413eed313313e9362608f92e79671d7",
"f8de42d7a83fac3f531439bc0a97e4a754cb7c5a5d2705412d734fe7259e5d79",
"92f0a4f107a552356165a80e8be858e72b7... | 1.600667 |
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