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:1642834 | CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C | eee15828363811a66dd744f1d606be9db76779057fb6107c64b09410bc3ab13d | [
"Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1",
"COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1",
"Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1",
"NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",
"COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1",
"CC[C@H](C... | [
"caa227bf8d0a8a8629b86970db1d664cbbe0a9e9ce16dd41e4a9668bdea15ec8",
"04258b4774504a7d39952738818a4edd3a80ee1faa106f501403d6f63d9e3749",
"4497b2e5dfa4f8cf9d1a32ed7569ebf4de2201161031a355f7e9caabff7231fa",
"6e4b41ac6b38c0250286f0f3a6b8469a3d0ea8ee1b0aa284360af04d116d9821",
"1ed2cc75731577a1c419bd159d6c817aff9... | 1.62 |
chembl:1642834 | CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C | eee15828363811a66dd744f1d606be9db76779057fb6107c64b09410bc3ab13d | [
"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21",
"CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1",
"Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1",
"C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1",
"Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cc... | [
"e3a60af5332b098c16636bf11c80e33857d1c032afbc88074743ea5aa7dcaeba",
"0b8812ce0a20104ad347ea2b78d6ceabe9676382b413574330cb8f9c8f6723b3",
"38473a55bfaa1008409388eda9efcc05678ac67b0e7b18483cfaee6840eea960",
"0ecdb8b7eab6be166f8020847cb420e2bbc4be6eb649118fd9f01b51a58469e1",
"298a3f18b411f4554372e33c7d129486813... | 1.62 |
chembl:1642834 | CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 | eef31bd87bb1148e6c19540b9cb7f11d6ec421fafdc843c30ea24c90f1a015fd | [
"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21",
"CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1",
"Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1",
"C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1",
"Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cc... | [
"e3a60af5332b098c16636bf11c80e33857d1c032afbc88074743ea5aa7dcaeba",
"0b8812ce0a20104ad347ea2b78d6ceabe9676382b413574330cb8f9c8f6723b3",
"38473a55bfaa1008409388eda9efcc05678ac67b0e7b18483cfaee6840eea960",
"0ecdb8b7eab6be166f8020847cb420e2bbc4be6eb649118fd9f01b51a58469e1",
"298a3f18b411f4554372e33c7d129486813... | 1.617667 |
chembl:1642834 | CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 | eef31bd87bb1148e6c19540b9cb7f11d6ec421fafdc843c30ea24c90f1a015fd | [
"COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC",
"Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1",
"CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1",
"Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1",
"CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1",
"COc1cc2c(Nc3ccc(Br)cc3F... | [
"9aac825cf1f445268982343930bc363f68a3d3e8135bd531e7951e294823f984",
"3d8e04ad95f9430f5310b505f085698123af87cee559391f4deef18375f0dde4",
"2b5d9a2ae8c3bf95ef873fb5d8c7be01e4b5f38d4ea0f83df7ceac3f48328a69",
"5d857b555410e09405462b22051d0ead436fd32c4be90d670f505f26cb378512",
"a9325e575826982cdad1e5652f171a72867... | 1.617667 |
chembl:1642846 | Cn1cc(-c2[nH]c3cc(NC(=O)C(N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1 | ae92b35a4c0177563faa4b61bdf774958dd017cfaeb97f1dbba8a0faa1a03c79 | [
"CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)[nH]nc2c1",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1",
"CN(C)C[C@@H]1CCn... | [
"0564fd0d5d9225f5a285ebc421d7fc545a49a119036ecc5376d1b52eeecbc852",
"1f1d730b28314bc87648c06f2ad80d0be85bef0fdd6068ec9732c96f56855423",
"0064fb85c4bad02fcc1054d3d2e2216b01a3c2266905ba8dc1e12b09dbb6ab0c",
"d27a8048b4ce88ed3d33c34bc71ceb4627f2f7170bb1f6ebc866e2a7c78156c7",
"39a2d9f0b845c9544cc866011679de14f64... | 1.708333 |
chembl:1642846 | Cn1cc(-c2[nH]c3cc(NC(=O)C(N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1 | ae92b35a4c0177563faa4b61bdf774958dd017cfaeb97f1dbba8a0faa1a03c79 | [
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1",
"CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)C... | [
"fd3b197a2b1ee170e8f0ec94fbf0a6b1b497675291453c887746251d07066c56",
"6eda6ea18bff3743886e52dd38e5525aa4b31ceb856a71550be3061967e81185",
"fc5c5fbea502d61b5458d3e2b220d9b46b358ba908e1c3edc3bd1766bf0c4641",
"3646c03f649da415d1f86c386c12bb60a2d48889901995a94dfbcf3b7ce07441",
"31d8e48aa9e90f8af0a255ca93fbdf36478... | 1.708333 |
chembl:1642846 | NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1 | 2cbb584f86f9beebae3b8025fd4eb80a195c2e8af2cb27f24b5d519601ec7d57 | [
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1",
"CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)C... | [
"fd3b197a2b1ee170e8f0ec94fbf0a6b1b497675291453c887746251d07066c56",
"6eda6ea18bff3743886e52dd38e5525aa4b31ceb856a71550be3061967e81185",
"fc5c5fbea502d61b5458d3e2b220d9b46b358ba908e1c3edc3bd1766bf0c4641",
"3646c03f649da415d1f86c386c12bb60a2d48889901995a94dfbcf3b7ce07441",
"31d8e48aa9e90f8af0a255ca93fbdf36478... | 1.685 |
chembl:1642846 | NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1 | 2cbb584f86f9beebae3b8025fd4eb80a195c2e8af2cb27f24b5d519601ec7d57 | [
"CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1",
"Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1",
"C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1",
"CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21",
"Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)C(C)N)c(C)c34)ccc2[nH]1",
"... | [
"74d361edad70d9242799fbb83407b6448440ce11c4dd776ce9ce3eacabc13c51",
"6faf05ec86db44848a324d5e277335d017ac2a720ec4ad336a29223ae634ea11",
"c22939ab18570145052de9626fe495e21ae6b8767b875678e95f1ff65b99db21",
"07f5f90c70f6c7507f21c0ca2c8f5ece7d273037232c2d023e715bb6e5695588",
"759e51f21daff69e70bc80e3b7ad85e18b3... | 1.685 |
chembl:1642846 | Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1 | 57481718b1a62d5dac7f91adc9c37a981f2349cab8315bb04ef18b11d02b979b | [
"CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1",
"Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1",
"C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1",
"CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21",
"Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)C(C)N)c(C)c34)ccc2[nH]1",
"... | [
"74d361edad70d9242799fbb83407b6448440ce11c4dd776ce9ce3eacabc13c51",
"6faf05ec86db44848a324d5e277335d017ac2a720ec4ad336a29223ae634ea11",
"c22939ab18570145052de9626fe495e21ae6b8767b875678e95f1ff65b99db21",
"07f5f90c70f6c7507f21c0ca2c8f5ece7d273037232c2d023e715bb6e5695588",
"759e51f21daff69e70bc80e3b7ad85e18b3... | 1.673667 |
chembl:1642846 | Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1 | 57481718b1a62d5dac7f91adc9c37a981f2349cab8315bb04ef18b11d02b979b | [
"COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1",
"NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",
"Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1",
"CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1",
"O=c1[nH]ccc2cc(OC3CCNCC3)ccc12",
"CCc1nc(C(N)=O)c(Nc2c... | [
"b1977853e258094c0499bb0cbdef5c49fa1062c1b0d5c103ef2f8f2426e9309b",
"6e4b41ac6b38c0250286f0f3a6b8469a3d0ea8ee1b0aa284360af04d116d9821",
"3c8cd88ba5eb968ec990d8a302a891fee3fe9ac6c1d26cdf0a56bb300104c26f",
"55369569bacbb12a5f9d78a101a113a088f5ba9e040d63b7cb0bdb0fce252872",
"77cd11460fdc58617f30c743c04d15beeda... | 1.673667 |
chembl:1642846 | CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O | d04e68c50a597e37f2bb5324dc5621c0fe5f88ab962f6754f96229016046a116 | [
"COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1",
"NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",
"Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1",
"CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1",
"O=c1[nH]ccc2cc(OC3CCNCC3)ccc12",
"CCc1nc(C(N)=O)c(Nc2c... | [
"b1977853e258094c0499bb0cbdef5c49fa1062c1b0d5c103ef2f8f2426e9309b",
"6e4b41ac6b38c0250286f0f3a6b8469a3d0ea8ee1b0aa284360af04d116d9821",
"3c8cd88ba5eb968ec990d8a302a891fee3fe9ac6c1d26cdf0a56bb300104c26f",
"55369569bacbb12a5f9d78a101a113a088f5ba9e040d63b7cb0bdb0fce252872",
"77cd11460fdc58617f30c743c04d15beeda... | 1.657667 |
chembl:1642846 | CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O | d04e68c50a597e37f2bb5324dc5621c0fe5f88ab962f6754f96229016046a116 | [
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1",
"COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3",
"O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1",
"c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1",
"Nc1cc(C(F)(F)F)c(-c2c... | [
"d3cd41e66be72a4a6e3340d7dcc959252701159bc80fd2fada43adc2f29d9930",
"7938ccd3b1a1dba34ddceeacd785f4ecc6086f57b2e372c5cdda461e885e84ef",
"118093e651f90395eb81cda12408cc824059a282d758fa720e19ffa40bbf2f15",
"6ead4426c81de5378f711e2cab74f8651f07afcf7ecef1dfb8cea6f594e600ca",
"bce5eec733576f6d52d5fb3ee2faf9ba18b... | 1.657667 |
chembl:1642846 | Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 | e96e3ca4a56152b24e497c309657f84bd89f59a5fd2691d5131a77e8e0f874dd | [
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1",
"COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3",
"O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1",
"c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1",
"Nc1cc(C(F)(F)F)c(-c2c... | [
"d3cd41e66be72a4a6e3340d7dcc959252701159bc80fd2fada43adc2f29d9930",
"7938ccd3b1a1dba34ddceeacd785f4ecc6086f57b2e372c5cdda461e885e84ef",
"118093e651f90395eb81cda12408cc824059a282d758fa720e19ffa40bbf2f15",
"6ead4426c81de5378f711e2cab74f8651f07afcf7ecef1dfb8cea6f594e600ca",
"bce5eec733576f6d52d5fb3ee2faf9ba18b... | 1.654 |
chembl:1642846 | Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 | e96e3ca4a56152b24e497c309657f84bd89f59a5fd2691d5131a77e8e0f874dd | [
"O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1",
"CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1",
"COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2",
"CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1",
"CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
"CC(C)(C)c1nc(-c2cccc... | [
"93022e917944a7f47e429a16473e7a866f85b1c638c808adc9514c2474ae439e",
"e243fcfb02649539140ec21c05d25ab734fbc39a03400d61fc127ae68927a70f",
"bb7279aa345488768cd246f7d2d02b588df89d1ed20892bfe315d2ae0d4c3f77",
"a83ba8a661a6bbff0f426f80ca3cce67450bd4516f8dec99a7b91f2ce2495102",
"7de00beb16803c4b299ce715ddbf7c55679... | 1.654 |
chembl:1642846 | C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O | c243b2eb5a6d7512158ddf42d48d861032e97928a3630280dcd6d600ca7c918d | [
"O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1",
"CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1",
"COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2",
"CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1",
"CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
"CC(C)(C)c1nc(-c2cccc... | [
"93022e917944a7f47e429a16473e7a866f85b1c638c808adc9514c2474ae439e",
"e243fcfb02649539140ec21c05d25ab734fbc39a03400d61fc127ae68927a70f",
"bb7279aa345488768cd246f7d2d02b588df89d1ed20892bfe315d2ae0d4c3f77",
"a83ba8a661a6bbff0f426f80ca3cce67450bd4516f8dec99a7b91f2ce2495102",
"7de00beb16803c4b299ce715ddbf7c55679... | 1.646333 |
chembl:1642846 | C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O | c243b2eb5a6d7512158ddf42d48d861032e97928a3630280dcd6d600ca7c918d | [
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1",
"FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1",
"CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F",
"CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1",
"COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1",
... | [
"b70b3c6d889496a88223dfde2d67caf51cdedd95244e9e82bdb1bf947507ff0f",
"4017b39ec954c7e6412ac2f048b9bd94a3c44e8fa782a7d4d58f8b943f034f32",
"4d55ada65156446dd886e89d935369f1c580d509436316797576957f4f721a51",
"fb7e16c22e458b38d672e095297ea2f9603c93db5259005eb524659854c599a9",
"fd20e652dd0ac0e4006d8fc0fbaecd7a14f... | 1.646333 |
chembl:1642846 | O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 | 417657c8cffebb6cd7f4c0ab42ef1461fba567069f097bb0972c7a538445d5d7 | [
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1",
"FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1",
"CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F",
"CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1",
"COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1",
... | [
"b70b3c6d889496a88223dfde2d67caf51cdedd95244e9e82bdb1bf947507ff0f",
"4017b39ec954c7e6412ac2f048b9bd94a3c44e8fa782a7d4d58f8b943f034f32",
"4d55ada65156446dd886e89d935369f1c580d509436316797576957f4f721a51",
"fb7e16c22e458b38d672e095297ea2f9603c93db5259005eb524659854c599a9",
"fd20e652dd0ac0e4006d8fc0fbaecd7a14f... | 1.644333 |
chembl:1642846 | O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 | 417657c8cffebb6cd7f4c0ab42ef1461fba567069f097bb0972c7a538445d5d7 | [
"CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1",
"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)[nH]n1",
"Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1",
"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1",
"C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(... | [
"0b8812ce0a20104ad347ea2b78d6ceabe9676382b413574330cb8f9c8f6723b3",
"1fb3a88091e53eae4b31cda4ad4c391d830ba2196a5a6b33724402c135889e8f",
"f8052eb260de76149309ebeef3b9ca180111bd11a09628b39e905c0f75d2245b",
"b01f9bea480bd3babc79627678e39baa6be106da47b247499d9b74bc69337792",
"3f42f90ef4e5f5539dcdb4ed1c34b9f2476... | 1.644333 |
chembl:1642846 | COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 288e34d297f3a5a8ac171cc8f2f8e70ffbd6c066da30dcdc52ebaa349bcf8dc4 | [
"CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1",
"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)[nH]n1",
"Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1",
"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1",
"C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(... | [
"0b8812ce0a20104ad347ea2b78d6ceabe9676382b413574330cb8f9c8f6723b3",
"1fb3a88091e53eae4b31cda4ad4c391d830ba2196a5a6b33724402c135889e8f",
"f8052eb260de76149309ebeef3b9ca180111bd11a09628b39e905c0f75d2245b",
"b01f9bea480bd3babc79627678e39baa6be106da47b247499d9b74bc69337792",
"3f42f90ef4e5f5539dcdb4ed1c34b9f2476... | 1.638667 |
chembl:1642846 | COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 288e34d297f3a5a8ac171cc8f2f8e70ffbd6c066da30dcdc52ebaa349bcf8dc4 | [
"Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F",
"Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1",
"N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1",
"CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1",
"O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",
"CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3... | [
"298a3f18b411f4554372e33c7d1294868130e807e051c3573ef9d84c061cd698",
"f082ef663240efd9578ea7315ed11a4d8604057256ed73cc0fcd80559972ee0a",
"deb94f70bf805723479ef1c30f752d9562dbcaaf42e144faef17fe817473fef9",
"58e7e4c2f557623295b986a55ad45029eb784ace530cf3881de3d49c0d1a32b7",
"01a36158aa9d89703cadaa098b8a35a4597... | 1.638667 |
chembl:1642846 | Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 | 23ad09becad3d5cae8c26776af7586a9bd51490303670902f9b304e088304bb0 | [
"Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F",
"Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1",
"N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1",
"CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1",
"O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",
"CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3... | [
"298a3f18b411f4554372e33c7d1294868130e807e051c3573ef9d84c061cd698",
"f082ef663240efd9578ea7315ed11a4d8604057256ed73cc0fcd80559972ee0a",
"deb94f70bf805723479ef1c30f752d9562dbcaaf42e144faef17fe817473fef9",
"58e7e4c2f557623295b986a55ad45029eb784ace530cf3881de3d49c0d1a32b7",
"01a36158aa9d89703cadaa098b8a35a4597... | 1.631 |
chembl:1642846 | Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 | 23ad09becad3d5cae8c26776af7586a9bd51490303670902f9b304e088304bb0 | [
"CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F",
"CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1",
"CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccc... | [
"076becfcf89f317a77e2e17ca2a09b919a113ce844bd7035ff6e504b56a036e1",
"c88c3ffa8b8677fe68e47ec214b37102ad6af60028a0f7508550f00aae392dc5",
"76003f2212a5de6157ea8a8a92024a61a7b3b368a2b855bc88f6a631cdec4bba",
"c9459e1d15d16dab36df68198280a76cd57947756c1ceaa1770dc036a3381a8f",
"c17be51a7eda448ae709df9b5c292944900... | 1.631 |
chembl:1642846 | CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 | 0d477b3a60bf416a725a0ccf871135b516bc0cde449d8b7d20c7d416623d8678 | [
"CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F",
"CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1",
"CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccc... | [
"076becfcf89f317a77e2e17ca2a09b919a113ce844bd7035ff6e504b56a036e1",
"c88c3ffa8b8677fe68e47ec214b37102ad6af60028a0f7508550f00aae392dc5",
"76003f2212a5de6157ea8a8a92024a61a7b3b368a2b855bc88f6a631cdec4bba",
"c9459e1d15d16dab36df68198280a76cd57947756c1ceaa1770dc036a3381a8f",
"c17be51a7eda448ae709df9b5c292944900... | 1.621 |
chembl:1642846 | CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 | 0d477b3a60bf416a725a0ccf871135b516bc0cde449d8b7d20c7d416623d8678 | [
"COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1",
"O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F",
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12",
"CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O",
"COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1",
"O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)... | [
"fc97d4677cd8c3d3e8afc33f61834573776a73a1e46aa9d5afe88a88e82f4d48",
"3ce02b646a88a2d9cc5d4a90327a61751515cd44b9705493f0373511f924d67e",
"4f7f46325c78b6ff449005760453237aa5dd720c7a0284afed7d6f15bb7d6c93",
"c45f96a7b8f86f13e57155f59f4462e826e38b4946bf579ce4b37ca64face68e",
"0ce58e2ed33eed0f400bd7365e128577c74... | 1.621 |
chembl:1642846 | COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 | 7351c9ee2f00c2cbee9b64d184f2cf19eb8f77cfef72f12550cb01ad89bd2937 | [
"COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1",
"O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F",
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12",
"CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O",
"COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1",
"O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)... | [
"fc97d4677cd8c3d3e8afc33f61834573776a73a1e46aa9d5afe88a88e82f4d48",
"3ce02b646a88a2d9cc5d4a90327a61751515cd44b9705493f0373511f924d67e",
"4f7f46325c78b6ff449005760453237aa5dd720c7a0284afed7d6f15bb7d6c93",
"c45f96a7b8f86f13e57155f59f4462e826e38b4946bf579ce4b37ca64face68e",
"0ce58e2ed33eed0f400bd7365e128577c74... | 1.620333 |
chembl:1642846 | COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 | 7351c9ee2f00c2cbee9b64d184f2cf19eb8f77cfef72f12550cb01ad89bd2937 | [
"N[C@@H]1CCCN(c2c(/C=C3\\SC(=O)NC3=O)cccc2-c2ccccc2)C1",
"C=c1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12",
"C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12",
"COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC",
"COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1"... | [
"b41af2cd1487de6046fd7f9d2bea3a1db3caed233851f05ba0cf0df5abcd55f0",
"f1641964c85019c2a256947ac458b0c5f36bfb12927a6e4e88c3309cbf3b0ad2",
"f4b6a1ae5d0a82aa371d4f296e71d27da8acb337e1ea61d51770b9584462d6a6",
"73cc2d2bf358a33628086620eb9378319a32bcd90abd24d5d60e757c55d38486",
"1d622a6751f828a8f5dfa943ae09921de2d... | 1.620333 |
chembl:1642846 | CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 | b594a282542aefb212d7582ee3b921d29698a9515d7dc59286112ef153fe12db | [
"N[C@@H]1CCCN(c2c(/C=C3\\SC(=O)NC3=O)cccc2-c2ccccc2)C1",
"C=c1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12",
"C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12",
"COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC",
"COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1"... | [
"b41af2cd1487de6046fd7f9d2bea3a1db3caed233851f05ba0cf0df5abcd55f0",
"f1641964c85019c2a256947ac458b0c5f36bfb12927a6e4e88c3309cbf3b0ad2",
"f4b6a1ae5d0a82aa371d4f296e71d27da8acb337e1ea61d51770b9584462d6a6",
"73cc2d2bf358a33628086620eb9378319a32bcd90abd24d5d60e757c55d38486",
"1d622a6751f828a8f5dfa943ae09921de2d... | 1.613333 |
chembl:1642846 | CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 | b594a282542aefb212d7582ee3b921d29698a9515d7dc59286112ef153fe12db | [
"O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1",
"C[C@@H]1COC(=Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)N1",
"CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1",
"CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21",
"OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)c... | [
"bfbf1776bf429fafdbe56808824fe6f3ca75027465f19b126ec22f9de7bbad2e",
"2b64511d8e96af89ce4c501019f1d25bdfb75b6c0e9069286191faa3b97d9edb",
"2cb138f77a02a21bac98414f3f17f5e92004a4ce2b7fa8d52f014816663f4b6d",
"06daa516d1e637eafebbfd69981dbe9cc0113ffc339816a2ad31d8345d4fc972",
"88196eba8798dd758852f7b814dff81a0fe... | 1.613333 |
chembl:1642856 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1 | 55369569bacbb12a5f9d78a101a113a088f5ba9e040d63b7cb0bdb0fce252872 | [
"CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1",
"Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1",
"FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1",
"COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1",
"C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12",
"CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc... | [
"2c90557854a835d4912e3c9af8a457246f2d8e606cd41d7730724f22ade79125",
"0895d27b917bba1e858d59350475da1ab8a9ded4242f210bd3d787279b4fc82b",
"b2548bb7b832ba7f5ab21de6d35576cce68caca0f96de8c96bde23d8217f1808",
"0446ee22aa2bf19292774fa710252f95dd85ba5a227aeb3b37c9b57a6dda4644",
"9cd1307f59bf1aa508c7df63529593a0bfd... | 1.635 |
chembl:1642856 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1 | 55369569bacbb12a5f9d78a101a113a088f5ba9e040d63b7cb0bdb0fce252872 | [
"COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1",
"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O",
"CN(c1ncccc1CNc1nc(Nc2ccc3[nH]c(O)cc3c2)ncc1C(F)(F)F)S(C)(=O)=O",
"Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C",
"CCCS(=O)(=O)Nc1ccc(F)c(C(=O... | [
"ceb53c73cf534312484c673029887f2b8e67debe8972c29222715b65eb67bb6c",
"d04e68c50a597e37f2bb5324dc5621c0fe5f88ab962f6754f96229016046a116",
"b7b62b3daf88c2e4c867e705adedea1e42845e7fe83b28e911f63ad716e38a20",
"651ecc70ce060187e7f38be070dbcfadcedbe737f25e0cd33389fc8f528303e9",
"3df96f47f0d2d7fe81d52bfc46845311d1d... | 1.635 |
chembl:1642856 | Cc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2o1 | c941d15e9f4c172cc14efe5e3c3fcae80ec4d0c5bb125fc9c83058751f0afd67 | [
"COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1",
"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O",
"CN(c1ncccc1CNc1nc(Nc2ccc3[nH]c(O)cc3c2)ncc1C(F)(F)F)S(C)(=O)=O",
"Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C",
"CCCS(=O)(=O)Nc1ccc(F)c(C(=O... | [
"ceb53c73cf534312484c673029887f2b8e67debe8972c29222715b65eb67bb6c",
"d04e68c50a597e37f2bb5324dc5621c0fe5f88ab962f6754f96229016046a116",
"b7b62b3daf88c2e4c867e705adedea1e42845e7fe83b28e911f63ad716e38a20",
"651ecc70ce060187e7f38be070dbcfadcedbe737f25e0cd33389fc8f528303e9",
"3df96f47f0d2d7fe81d52bfc46845311d1d... | 1.635 |
chembl:1642856 | Cc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2o1 | c941d15e9f4c172cc14efe5e3c3fcae80ec4d0c5bb125fc9c83058751f0afd67 | [
"CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1",
"FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1",
"CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1",
"Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1",
"Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F... | [
"e31f067ccb4627d856327e2ceba8e8768aa0ddab81f76b22985ba8a2b85567dc",
"4017b39ec954c7e6412ac2f048b9bd94a3c44e8fa782a7d4d58f8b943f034f32",
"516c31050db245af40c021cff5903866904bceadcbfdbf12fc0fd87492f6a282",
"6faf05ec86db44848a324d5e277335d017ac2a720ec4ad336a29223ae634ea11",
"38473a55bfaa1008409388eda9efcc05678... | 1.635 |
chembl:1642856 | c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1 | bce5eec733576f6d52d5fb3ee2faf9ba18ba793a87668b35fd4b8a5fa309515c | [
"CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1",
"FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1",
"CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1",
"Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1",
"Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F... | [
"e31f067ccb4627d856327e2ceba8e8768aa0ddab81f76b22985ba8a2b85567dc",
"4017b39ec954c7e6412ac2f048b9bd94a3c44e8fa782a7d4d58f8b943f034f32",
"516c31050db245af40c021cff5903866904bceadcbfdbf12fc0fd87492f6a282",
"6faf05ec86db44848a324d5e277335d017ac2a720ec4ad336a29223ae634ea11",
"38473a55bfaa1008409388eda9efcc05678... | 1.626333 |
chembl:1642856 | c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1 | bce5eec733576f6d52d5fb3ee2faf9ba18ba793a87668b35fd4b8a5fa309515c | [
"Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1",
"Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21",
"CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21",
"Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"O=C1NC(=O)/C(=C/c2ccc3nccc(-... | [
"f082ef663240efd9578ea7315ed11a4d8604057256ed73cc0fcd80559972ee0a",
"31d8e48aa9e90f8af0a255ca93fbdf36478b02c3fdbcc377895cb0b717e7a8fb",
"f194b19c7a463e2d7705dbbfc51804612a923c75e8196f25b00af05e04c0e558",
"5d857b555410e09405462b22051d0ead436fd32c4be90d670f505f26cb378512",
"d3cd41e66be72a4a6e3340d7dcc95925270... | 1.626333 |
chembl:1642856 | CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 | eef31bd87bb1148e6c19540b9cb7f11d6ec421fafdc843c30ea24c90f1a015fd | [
"Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1",
"Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21",
"CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21",
"Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"O=C1NC(=O)/C(=C/c2ccc3nccc(-... | [
"f082ef663240efd9578ea7315ed11a4d8604057256ed73cc0fcd80559972ee0a",
"31d8e48aa9e90f8af0a255ca93fbdf36478b02c3fdbcc377895cb0b717e7a8fb",
"f194b19c7a463e2d7705dbbfc51804612a923c75e8196f25b00af05e04c0e558",
"5d857b555410e09405462b22051d0ead436fd32c4be90d670f505f26cb378512",
"d3cd41e66be72a4a6e3340d7dcc95925270... | 1.623 |
chembl:1642856 | CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 | eef31bd87bb1148e6c19540b9cb7f11d6ec421fafdc843c30ea24c90f1a015fd | [
"Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1",
"Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1",
"N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1",
"Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21",
"CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12",
"CCN(CCCOc1ccc2... | [
"7938ccd3b1a1dba34ddceeacd785f4ecc6086f57b2e372c5cdda461e885e84ef",
"72ea1e66d781a0f079496e3bef986a5e1183db427fede5d1317eeafc10e08771",
"f76a559c2d3bf524ca98a9da3549b969280bf3b5325f72aacb6ac3c86278a16a",
"39a2d9f0b845c9544cc866011679de14f64bf3afd0650dfc301e1e4eaaf89672",
"7c916271a0240a463e485f84d780db548f3... | 1.623 |
chembl:1642856 | Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1 | 9c876a8dfffb00926fec229a590923a1f4fa16cf7b67f77039edb1637a94718f | [
"Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1",
"Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1",
"N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1",
"Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21",
"CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12",
"CCN(CCCOc1ccc2... | [
"7938ccd3b1a1dba34ddceeacd785f4ecc6086f57b2e372c5cdda461e885e84ef",
"72ea1e66d781a0f079496e3bef986a5e1183db427fede5d1317eeafc10e08771",
"f76a559c2d3bf524ca98a9da3549b969280bf3b5325f72aacb6ac3c86278a16a",
"39a2d9f0b845c9544cc866011679de14f64bf3afd0650dfc301e1e4eaaf89672",
"7c916271a0240a463e485f84d780db548f3... | 1.611 |
chembl:1642856 | Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1 | 9c876a8dfffb00926fec229a590923a1f4fa16cf7b67f77039edb1637a94718f | [
"CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1",
"Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21",
"N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1",
"CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1",
"O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1",
"Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)... | [
"904bdfdbea406de4e5158a994f06176e8fcd69191a25886a2980d177c20676ba",
"b4c752bdd2683d0f2a90a18457df060d4f7d17a8e6ce62a736ad83208735ce8a",
"deb94f70bf805723479ef1c30f752d9562dbcaaf42e144faef17fe817473fef9",
"aad8471d5cb45a7060caa5b5e6f1485dc49012291f65a2c526fe3c66cd6fa1be",
"417657c8cffebb6cd7f4c0ab42ef1461fba... | 1.611 |
chembl:1642856 | C=c1c(C(=O)NCCN(CC)CC)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12 | 6dfe90a05e6dc1e79bcaf2a3f8e5a56a802f9b7288c530effb45ca321189df63 | [
"CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1",
"Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21",
"N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1",
"CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1",
"O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1",
"Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)... | [
"904bdfdbea406de4e5158a994f06176e8fcd69191a25886a2980d177c20676ba",
"b4c752bdd2683d0f2a90a18457df060d4f7d17a8e6ce62a736ad83208735ce8a",
"deb94f70bf805723479ef1c30f752d9562dbcaaf42e144faef17fe817473fef9",
"aad8471d5cb45a7060caa5b5e6f1485dc49012291f65a2c526fe3c66cd6fa1be",
"417657c8cffebb6cd7f4c0ab42ef1461fba... | 1.610667 |
chembl:1642856 | C=c1c(C(=O)NCCN(CC)CC)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12 | 6dfe90a05e6dc1e79bcaf2a3f8e5a56a802f9b7288c530effb45ca321189df63 | [
"CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1",
"C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1",
"CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C",
"O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12",
"NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",
"COCC(=O)NCC=... | [
"d27a8048b4ce88ed3d33c34bc71ceb4627f2f7170bb1f6ebc866e2a7c78156c7",
"f99cb62860a4576f9af9481798e68a5b3b7ab84b56b907711c93140992961586",
"e945688cb6e6a3a79330181dc6d529a23bbac3a72be07b7a944a272db5201944",
"81fba5fec3671d22a2a31ead8935cdc9254ff5fd74d7904e681422e500e29b88",
"6e4b41ac6b38c0250286f0f3a6b8469a3d0... | 1.610667 |
chembl:1642857 | Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1 | 9c876a8dfffb00926fec229a590923a1f4fa16cf7b67f77039edb1637a94718f | [
"O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
"C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1",
"COc1... | [
"b1428b1becab0566bafeccb22bc84268e8438b91e83970ba38fd0fddbaa1ecf5",
"7c03935472a7b29925a0fc13aa463b741aeda6e3bf53f3d3ec8f1ed7d5fc0b36",
"d3cd41e66be72a4a6e3340d7dcc959252701159bc80fd2fada43adc2f29d9930",
"7de00beb16803c4b299ce715ddbf7c55679280c26de06047ed702a1ef3f25bd9",
"6eda6ea18bff3743886e52dd38e5525aa4b... | 1.651 |
chembl:1642857 | Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1 | 9c876a8dfffb00926fec229a590923a1f4fa16cf7b67f77039edb1637a94718f | [
"O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F",
"C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1",
"C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21",
"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O",
"Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)C(C)N)c(C)c34)ccc2... | [
"5655e778953bfeb416932f662f913bd2e2bdd192aae41eade5e4b1f87ee9e906",
"daa9e868e2336c0b73aa246cb652789711929013f94f78efc1fcab215dff40f3",
"aa1cec78f6efacb261c763c7335039975b360dfb03c618ceefa5fafe04cb0ca9",
"d04e68c50a597e37f2bb5324dc5621c0fe5f88ab962f6754f96229016046a116",
"759e51f21daff69e70bc80e3b7ad85e18b3... | 1.651 |
chembl:1642857 | c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1 | bce5eec733576f6d52d5fb3ee2faf9ba18ba793a87668b35fd4b8a5fa309515c | [
"O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F",
"C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1",
"C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21",
"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O",
"Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)C(C)N)c(C)c34)ccc2... | [
"5655e778953bfeb416932f662f913bd2e2bdd192aae41eade5e4b1f87ee9e906",
"daa9e868e2336c0b73aa246cb652789711929013f94f78efc1fcab215dff40f3",
"aa1cec78f6efacb261c763c7335039975b360dfb03c618ceefa5fafe04cb0ca9",
"d04e68c50a597e37f2bb5324dc5621c0fe5f88ab962f6754f96229016046a116",
"759e51f21daff69e70bc80e3b7ad85e18b3... | 1.626667 |
chembl:1642857 | c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1 | bce5eec733576f6d52d5fb3ee2faf9ba18ba793a87668b35fd4b8a5fa309515c | [
"C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1",
"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1",
"NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",
"Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1",
"Cc1nc2cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)ccc2[n... | [
"0064fb85c4bad02fcc1054d3d2e2216b01a3c2266905ba8dc1e12b09dbb6ab0c",
"4db7482027ec6a510ebe7663e2a232518e089de5e2ff1c37b3beb2385674a92f",
"6e4b41ac6b38c0250286f0f3a6b8469a3d0ea8ee1b0aa284360af04d116d9821",
"0895d27b917bba1e858d59350475da1ab8a9ded4242f210bd3d787279b4fc82b",
"8567eb71b04a387ca36cd888f4670d47e3d... | 1.626667 |
chembl:1642857 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1 | 55369569bacbb12a5f9d78a101a113a088f5ba9e040d63b7cb0bdb0fce252872 | [
"C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1",
"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1",
"NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",
"Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1",
"Cc1nc2cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)ccc2[n... | [
"0064fb85c4bad02fcc1054d3d2e2216b01a3c2266905ba8dc1e12b09dbb6ab0c",
"4db7482027ec6a510ebe7663e2a232518e089de5e2ff1c37b3beb2385674a92f",
"6e4b41ac6b38c0250286f0f3a6b8469a3d0ea8ee1b0aa284360af04d116d9821",
"0895d27b917bba1e858d59350475da1ab8a9ded4242f210bd3d787279b4fc82b",
"8567eb71b04a387ca36cd888f4670d47e3d... | 1.614333 |
chembl:1642857 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1 | 55369569bacbb12a5f9d78a101a113a088f5ba9e040d63b7cb0bdb0fce252872 | [
"COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1",
"C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12",
"COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1",
"Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O",
"COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",... | [
"f44b148714198c1e19ae7e4b7357895c8f9347276ef4b4f810c7ba66a0f8b17b",
"9cd1307f59bf1aa508c7df63529593a0bfd6670f30fbf7ff20c9b36279242f90",
"0ce58e2ed33eed0f400bd7365e128577c746f01fa62cf5cbccd77a064dcb2fde",
"a0c0bbc74b7e1c19cb73a2dfa336b4cf75180c5e34418c3fdf01becdb56e168d",
"288e34d297f3a5a8ac171cc8f2f8e70ffbd... | 1.614333 |
chembl:1642857 | N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | f76a559c2d3bf524ca98a9da3549b969280bf3b5325f72aacb6ac3c86278a16a | [
"COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1",
"C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12",
"COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1",
"Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O",
"COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",... | [
"f44b148714198c1e19ae7e4b7357895c8f9347276ef4b4f810c7ba66a0f8b17b",
"9cd1307f59bf1aa508c7df63529593a0bfd6670f30fbf7ff20c9b36279242f90",
"0ce58e2ed33eed0f400bd7365e128577c746f01fa62cf5cbccd77a064dcb2fde",
"a0c0bbc74b7e1c19cb73a2dfa336b4cf75180c5e34418c3fdf01becdb56e168d",
"288e34d297f3a5a8ac171cc8f2f8e70ffbd... | 1.610667 |
chembl:1642857 | N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | f76a559c2d3bf524ca98a9da3549b969280bf3b5325f72aacb6ac3c86278a16a | [
"COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1",
"CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C",
"COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"Cc1ccc(C(=O)Nc2ccc(Oc3cc4... | [
"aeda1bbeff6cc937d905f06bfbfc685034fa705951f292e66795a43e3e5782e4",
"e945688cb6e6a3a79330181dc6d529a23bbac3a72be07b7a944a272db5201944",
"0e08714f9f9c9618c308726bc75748b3ec0d4102e127c8e583a058c085c44642",
"76003f2212a5de6157ea8a8a92024a61a7b3b368a2b855bc88f6a631cdec4bba",
"38473a55bfaa1008409388eda9efcc05678... | 1.610667 |
chembl:1642889 | Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 | 23ad09becad3d5cae8c26776af7586a9bd51490303670902f9b304e088304bb0 | [
"CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1",
"CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1",
"Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1",
"Cc1c(CN2CCN(C(=O)C(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12",
"Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1",
"COc1cc(CCc2c... | [
"2c90557854a835d4912e3c9af8a457246f2d8e606cd41d7730724f22ade79125",
"4df55a745854449f43bd22ad84d774a004314c3b14a4b2e601844c26782cfa61",
"f8052eb260de76149309ebeef3b9ca180111bd11a09628b39e905c0f75d2245b",
"c25edc5b9d3cb62ed7720b755865127ee1482130a36881699dfac3fb2491b159",
"4497b2e5dfa4f8cf9d1a32ed7569ebf4de2... | 1.698333 |
chembl:1642889 | Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 | 23ad09becad3d5cae8c26776af7586a9bd51490303670902f9b304e088304bb0 | [
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",
"NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F",
"O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12",
"CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1",
"Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1",
"NC(=O)c1c(OCc2c(F)cc(Br)cc2F... | [
"714d8abb0e50edc4e2143ae9129a6ca280d6fda7c69c211a2e5a593246288ae0",
"7d599c93a6a9b2b5f672a7239df27caa75c430a7a0ebb86315edc4eabc03f654",
"81fba5fec3671d22a2a31ead8935cdc9254ff5fd74d7904e681422e500e29b88",
"03fe31dd192cbdbd88f074c7fe225ca564c08113b62bfbad7853d3a4128b7e5e",
"e96e3ca4a56152b24e497c309657f84bd89... | 1.698333 |
chembl:1642889 | CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C | eee15828363811a66dd744f1d606be9db76779057fb6107c64b09410bc3ab13d | [
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",
"NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F",
"O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12",
"CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1",
"Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1",
"NC(=O)c1c(OCc2c(F)cc(Br)cc2F... | [
"714d8abb0e50edc4e2143ae9129a6ca280d6fda7c69c211a2e5a593246288ae0",
"7d599c93a6a9b2b5f672a7239df27caa75c430a7a0ebb86315edc4eabc03f654",
"81fba5fec3671d22a2a31ead8935cdc9254ff5fd74d7904e681422e500e29b88",
"03fe31dd192cbdbd88f074c7fe225ca564c08113b62bfbad7853d3a4128b7e5e",
"e96e3ca4a56152b24e497c309657f84bd89... | 1.675 |
chembl:1642889 | CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C | eee15828363811a66dd744f1d606be9db76779057fb6107c64b09410bc3ab13d | [
"Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12",
"Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4nc(C(F)(F)F)c[nH]4)c3)ccc21",
"C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1",
"C=c1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12",
"C[C@@H]1COC(=Nc2ccc3ncnc(Nc4ccc(OCc5nc... | [
"50da9161b89711ac9472b61e4d18d09b68b8b07bdda67c48fa4e3694dde4a1ce",
"374ae8e42f53831a821378625b3a702787ce0f141ea3647ae8dbdcadc635e8ad",
"6eda6ea18bff3743886e52dd38e5525aa4b31ceb856a71550be3061967e81185",
"f1641964c85019c2a256947ac458b0c5f36bfb12927a6e4e88c3309cbf3b0ad2",
"2b64511d8e96af89ce4c501019f1d25bdfb... | 1.675 |
chembl:1642889 | COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1 | fd20e652dd0ac0e4006d8fc0fbaecd7a14f73ee6741a3d41e427c8716231049b | [
"Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12",
"Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4nc(C(F)(F)F)c[nH]4)c3)ccc21",
"C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1",
"C=c1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12",
"C[C@@H]1COC(=Nc2ccc3ncnc(Nc4ccc(OCc5nc... | [
"50da9161b89711ac9472b61e4d18d09b68b8b07bdda67c48fa4e3694dde4a1ce",
"374ae8e42f53831a821378625b3a702787ce0f141ea3647ae8dbdcadc635e8ad",
"6eda6ea18bff3743886e52dd38e5525aa4b31ceb856a71550be3061967e81185",
"f1641964c85019c2a256947ac458b0c5f36bfb12927a6e4e88c3309cbf3b0ad2",
"2b64511d8e96af89ce4c501019f1d25bdfb... | 1.637333 |
chembl:1642889 | COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1 | fd20e652dd0ac0e4006d8fc0fbaecd7a14f73ee6741a3d41e427c8716231049b | [
"O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1",
"Cc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1",
"C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1",
"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1",
"COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2",
"COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(... | [
"93022e917944a7f47e429a16473e7a866f85b1c638c808adc9514c2474ae439e",
"44743e921599b1b330701532a536a37f10dd6a94be2a2cd01014c3829c2f63f5",
"0ecdb8b7eab6be166f8020847cb420e2bbc4be6eb649118fd9f01b51a58469e1",
"01e35897bcf86c19b6a0d2554734bf7bcd0cf2e39dfc520e1f3ae274204d8b23",
"bb7279aa345488768cd246f7d2d02b588df... | 1.637333 |
chembl:1642889 | CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1 | 08427e2fb6b299310c137a4b18ba1160c3203e5cb7ed5849b4b9154f583d6b98 | [
"O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1",
"Cc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1",
"C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1",
"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1",
"COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2",
"COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(... | [
"93022e917944a7f47e429a16473e7a866f85b1c638c808adc9514c2474ae439e",
"44743e921599b1b330701532a536a37f10dd6a94be2a2cd01014c3829c2f63f5",
"0ecdb8b7eab6be166f8020847cb420e2bbc4be6eb649118fd9f01b51a58469e1",
"01e35897bcf86c19b6a0d2554734bf7bcd0cf2e39dfc520e1f3ae274204d8b23",
"bb7279aa345488768cd246f7d2d02b588df... | 1.628667 |
chembl:1642889 | CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1 | 08427e2fb6b299310c137a4b18ba1160c3203e5cb7ed5849b4b9154f583d6b98 | [
"C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1",
"CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1",
"CN1CCN(c2ccc3[nH]c(-c4c(N)c5c(F)cccc5[nH]c4=O)nc3c2)CC1",
"COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1",
"Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOC... | [
"672e7a067acfdfe13bc5ac62d7dbb50ffee862f4d02f1ea8a347e88aa4858ccb",
"58e7e4c2f557623295b986a55ad45029eb784ace530cf3881de3d49c0d1a32b7",
"77bbd8611043cf75f296ac175c828903a241ca651347f97323e7048f0f287026",
"3646c03f649da415d1f86c386c12bb60a2d48889901995a94dfbcf3b7ce07441",
"3c8cd88ba5eb968ec990d8a302a891fee3f... | 1.628667 |
chembl:1642889 | CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1 | b35563c00c903da2a0bc49fe285a8e17c21e7243e2c7ccb0feefc921936cfdba | [
"C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1",
"CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1",
"CN1CCN(c2ccc3[nH]c(-c4c(N)c5c(F)cccc5[nH]c4=O)nc3c2)CC1",
"COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1",
"Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOC... | [
"672e7a067acfdfe13bc5ac62d7dbb50ffee862f4d02f1ea8a347e88aa4858ccb",
"58e7e4c2f557623295b986a55ad45029eb784ace530cf3881de3d49c0d1a32b7",
"77bbd8611043cf75f296ac175c828903a241ca651347f97323e7048f0f287026",
"3646c03f649da415d1f86c386c12bb60a2d48889901995a94dfbcf3b7ce07441",
"3c8cd88ba5eb968ec990d8a302a891fee3f... | 1.625 |
chembl:1642889 | CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1 | b35563c00c903da2a0bc49fe285a8e17c21e7243e2c7ccb0feefc921936cfdba | [
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1",
"COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC",
"CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1",
"Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O",
"CN[C@@H]1C[C@H... | [
"4f537215c7d3537f00773e6e4c6b80c8a9619b82691f70f8753978c2a19a77cd",
"b00b6dcc21c3bf4d9320aacc80832dcff54f2ebe6c71df7ce57edf0f05215b76",
"68723614d6df0a638724863e9a45347e2a26def000bb6fa7c5ae34d4bf81984b",
"bb44ebee361ae294bc6f7f6693c6d1cdd88b91165752839e31ed9f6d243fbf18",
"c8c916d2e6dcddaea1d75b0f6bb5ed59d21... | 1.625 |
chembl:1642889 | CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 | eef31bd87bb1148e6c19540b9cb7f11d6ec421fafdc843c30ea24c90f1a015fd | [
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1",
"COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC",
"CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1",
"Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O",
"CN[C@@H]1C[C@H... | [
"4f537215c7d3537f00773e6e4c6b80c8a9619b82691f70f8753978c2a19a77cd",
"b00b6dcc21c3bf4d9320aacc80832dcff54f2ebe6c71df7ce57edf0f05215b76",
"68723614d6df0a638724863e9a45347e2a26def000bb6fa7c5ae34d4bf81984b",
"bb44ebee361ae294bc6f7f6693c6d1cdd88b91165752839e31ed9f6d243fbf18",
"c8c916d2e6dcddaea1d75b0f6bb5ed59d21... | 1.624333 |
chembl:1642889 | CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 | eef31bd87bb1148e6c19540b9cb7f11d6ec421fafdc843c30ea24c90f1a015fd | [
"O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"O=c1[nH]ccc2cc(OC3CCNCC3)ccc12",
"C=c1c(CCC(=O)O)c(C)[nH]c1=Cc1c(O)[nH]c2ccccc12",
"Nc1cc... | [
"5655e778953bfeb416932f662f913bd2e2bdd192aae41eade5e4b1f87ee9e906",
"1f1d730b28314bc87648c06f2ad80d0be85bef0fdd6068ec9732c96f56855423",
"77cd11460fdc58617f30c743c04d15beeda9c801caf364579db17d837a1e2587",
"3b2de699f428e17094510ed3d6ef9c566dc4910ec9dab529a8379f4ce4900ea6",
"9c7bd6e4a2ecf34764806ad303899ef8abc... | 1.624333 |
chembl:1642889 | COCCN1CCN(Cc2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 | 85f399177c20b548b34af33005a3418c8cfe0218e4afafc0a07e7c8f86496b98 | [
"O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"O=c1[nH]ccc2cc(OC3CCNCC3)ccc12",
"C=c1c(CCC(=O)O)c(C)[nH]c1=Cc1c(O)[nH]c2ccccc12",
"Nc1cc... | [
"5655e778953bfeb416932f662f913bd2e2bdd192aae41eade5e4b1f87ee9e906",
"1f1d730b28314bc87648c06f2ad80d0be85bef0fdd6068ec9732c96f56855423",
"77cd11460fdc58617f30c743c04d15beeda9c801caf364579db17d837a1e2587",
"3b2de699f428e17094510ed3d6ef9c566dc4910ec9dab529a8379f4ce4900ea6",
"9c7bd6e4a2ecf34764806ad303899ef8abc... | 1.619667 |
chembl:1642889 | COCCN1CCN(Cc2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 | 85f399177c20b548b34af33005a3418c8cfe0218e4afafc0a07e7c8f86496b98 | [
"Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12",
"C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl",
"O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1",
"Cc1nc2cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)ccc2[nH]1",
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12",
"Cc1ccc(... | [
"db94a760cc7c82f7cd64a1b5d0cc3c80f41ad44573129ffc68f7e0f2612bb1c9",
"bebdfb480821a2487dd7dc98329a2e728a035125f27834675a393b92373b5556",
"bfbf1776bf429fafdbe56808824fe6f3ca75027465f19b126ec22f9de7bbad2e",
"8567eb71b04a387ca36cd888f4670d47e3d25bb564832fda0bafd54d46918a8c",
"4f7f46325c78b6ff449005760453237aa5d... | 1.619667 |
chembl:1642889 | CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12 | 7c916271a0240a463e485f84d780db548f3f2bae273ece5b744647a45f320a55 | [
"Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12",
"C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl",
"O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1",
"Cc1nc2cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)ccc2[nH]1",
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12",
"Cc1ccc(... | [
"db94a760cc7c82f7cd64a1b5d0cc3c80f41ad44573129ffc68f7e0f2612bb1c9",
"bebdfb480821a2487dd7dc98329a2e728a035125f27834675a393b92373b5556",
"bfbf1776bf429fafdbe56808824fe6f3ca75027465f19b126ec22f9de7bbad2e",
"8567eb71b04a387ca36cd888f4670d47e3d25bb564832fda0bafd54d46918a8c",
"4f7f46325c78b6ff449005760453237aa5d... | 1.616667 |
chembl:1642889 | CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12 | 7c916271a0240a463e485f84d780db548f3f2bae273ece5b744647a45f320a55 | [
"CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F",
"COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1",
"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1",
"O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12",
"Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1",
"S=C(NCc1ccc2c(c1)... | [
"076becfcf89f317a77e2e17ca2a09b919a113ce844bd7035ff6e504b56a036e1",
"ceb53c73cf534312484c673029887f2b8e67debe8972c29222715b65eb67bb6c",
"fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab",
"47e21f0cedb3ca1875b12bc70269a69369bc1e3f367717471e37e56d9f2c4aec",
"f2b4dfe3265cb54850c736b7c9fd0237fa7... | 1.616667 |
chembl:1642889 | CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | 1e08ced9070c1b2111ba72899feb04a5116382b292a5999a80b058e10a1451e1 | [
"CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F",
"COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1",
"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1",
"O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12",
"Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1",
"S=C(NCc1ccc2c(c1)... | [
"076becfcf89f317a77e2e17ca2a09b919a113ce844bd7035ff6e504b56a036e1",
"ceb53c73cf534312484c673029887f2b8e67debe8972c29222715b65eb67bb6c",
"fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab",
"47e21f0cedb3ca1875b12bc70269a69369bc1e3f367717471e37e56d9f2c4aec",
"f2b4dfe3265cb54850c736b7c9fd0237fa7... | 1.609667 |
chembl:1642889 | CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | 1e08ced9070c1b2111ba72899feb04a5116382b292a5999a80b058e10a1451e1 | [
"O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1",
"C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1",
"CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21",
"Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1",
"C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O",
... | [
"6ead4426c81de5378f711e2cab74f8651f07afcf7ecef1dfb8cea6f594e600ca",
"0064fb85c4bad02fcc1054d3d2e2216b01a3c2266905ba8dc1e12b09dbb6ab0c",
"07f5f90c70f6c7507f21c0ca2c8f5ece7d273037232c2d023e715bb6e5695588",
"718c92498da8621bfcec120d2ef2074f6e70a3ef1d8aa458e32f7a1f79df76aa",
"c243b2eb5a6d7512158ddf42d48d861032e... | 1.609667 |
chembl:1642889 | CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1 | cc33824915d223f1f9a743467c8f773f4408a72dcdf9721d790867dbafa4f7e3 | [
"O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1",
"C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1",
"CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21",
"Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1",
"C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O",
... | [
"6ead4426c81de5378f711e2cab74f8651f07afcf7ecef1dfb8cea6f594e600ca",
"0064fb85c4bad02fcc1054d3d2e2216b01a3c2266905ba8dc1e12b09dbb6ab0c",
"07f5f90c70f6c7507f21c0ca2c8f5ece7d273037232c2d023e715bb6e5695588",
"718c92498da8621bfcec120d2ef2074f6e70a3ef1d8aa458e32f7a1f79df76aa",
"c243b2eb5a6d7512158ddf42d48d861032e... | 1.609 |
chembl:1642889 | CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1 | cc33824915d223f1f9a743467c8f773f4408a72dcdf9721d790867dbafa4f7e3 | [
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",
"NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1",
"O=S(=O)(c1cccc2cnccc12)N1CCCNCC1",
"... | [
"a3c16c008ecfc6c8b840e4e47370824e8b9e1760000b0f42dbebddc65b64400d",
"01a36158aa9d89703cadaa098b8a35a4597155cc52ba4f00d4db3202f5d5cc67",
"12c8eac335ed69502e783a79feafd0cf84e0cece2645f5f1875fa1e2f58ce88a",
"79a3928b5394b7457164015a45274993b0681e826f22233c3b3ccd4d6e3429dd",
"4017b39ec954c7e6412ac2f048b9bd94a3c... | 1.609 |
chembl:1642902 | COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1 | 1ed2cc75731577a1c419bd159d6c817aff9ddd9a879e5e029e60bde67a1b0adf | [
"COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC",
"Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1",
"C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl",
"CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23",
"O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1",
"COc1... | [
"9aac825cf1f445268982343930bc363f68a3d3e8135bd531e7951e294823f984",
"d3bc0e1cef57ee6e5a93429868f04f913e9d0c270ffd312c3bc83e0c13d78103",
"9dec7ca64872b014011d9435044d951db8422da05ad2b8a4442e46e61f5b224e",
"27652572c3e12f1ab5ba64d18489e81ea87b1071606d1a7c6f25f3862eada433",
"69cf91a53b75fa5cc609d65d0bce0add507... | 1.708333 |
chembl:1642902 | COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1 | 1ed2cc75731577a1c419bd159d6c817aff9ddd9a879e5e029e60bde67a1b0adf | [
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1",
"CC1(C)CNc2cc(N... | [
"714d8abb0e50edc4e2143ae9129a6ca280d6fda7c69c211a2e5a593246288ae0",
"a3c16c008ecfc6c8b840e4e47370824e8b9e1760000b0f42dbebddc65b64400d",
"6f955a0e57f6ff40617c280083a8cd12ab15af954ffda574ab2290aea49655b6",
"f194b19c7a463e2d7705dbbfc51804612a923c75e8196f25b00af05e04c0e558",
"6eda6ea18bff3743886e52dd38e5525aa4b... | 1.708333 |
chembl:1642902 | Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12 | 50da9161b89711ac9472b61e4d18d09b68b8b07bdda67c48fa4e3694dde4a1ce | [
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1",
"CC1(C)CNc2cc(N... | [
"714d8abb0e50edc4e2143ae9129a6ca280d6fda7c69c211a2e5a593246288ae0",
"a3c16c008ecfc6c8b840e4e47370824e8b9e1760000b0f42dbebddc65b64400d",
"6f955a0e57f6ff40617c280083a8cd12ab15af954ffda574ab2290aea49655b6",
"f194b19c7a463e2d7705dbbfc51804612a923c75e8196f25b00af05e04c0e558",
"6eda6ea18bff3743886e52dd38e5525aa4b... | 1.698333 |
chembl:1642902 | Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12 | 50da9161b89711ac9472b61e4d18d09b68b8b07bdda67c48fa4e3694dde4a1ce | [
"CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1",
"C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1",
"CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",
"COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1",
"CCn1cc(-c2ccnc3[nH]c(-c4cccc(... | [
"fc5c5fbea502d61b5458d3e2b220d9b46b358ba908e1c3edc3bd1766bf0c4641",
"0ecdb8b7eab6be166f8020847cb420e2bbc4be6eb649118fd9f01b51a58469e1",
"09604d4145a7c21c17b5731ec5fcd40526122ed24d8d6ae426e6f65f7ea15536",
"871edc727da783ec628490c6618714ac7e855980b45e1c3e6bc06411c27f038a",
"2cb138f77a02a21bac98414f3f17f5e9200... | 1.698333 |
chembl:1642902 | CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 | eef31bd87bb1148e6c19540b9cb7f11d6ec421fafdc843c30ea24c90f1a015fd | [
"CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1",
"C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1",
"CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",
"COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1",
"CCn1cc(-c2ccnc3[nH]c(-c4cccc(... | [
"fc5c5fbea502d61b5458d3e2b220d9b46b358ba908e1c3edc3bd1766bf0c4641",
"0ecdb8b7eab6be166f8020847cb420e2bbc4be6eb649118fd9f01b51a58469e1",
"09604d4145a7c21c17b5731ec5fcd40526122ed24d8d6ae426e6f65f7ea15536",
"871edc727da783ec628490c6618714ac7e855980b45e1c3e6bc06411c27f038a",
"2cb138f77a02a21bac98414f3f17f5e9200... | 1.692333 |
chembl:1642902 | CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 | eef31bd87bb1148e6c19540b9cb7f11d6ec421fafdc843c30ea24c90f1a015fd | [
"COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1",
"Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1",
"Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1",
"Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C",
"CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O",
"Cn1c(=... | [
"0ce58e2ed33eed0f400bd7365e128577c746f01fa62cf5cbccd77a064dcb2fde",
"5d857b555410e09405462b22051d0ead436fd32c4be90d670f505f26cb378512",
"9aceb7b6e2ab25c1125c2dd8eed73b93d999fe15a2c666ea8ba48e5e74f61c5a",
"651ecc70ce060187e7f38be070dbcfadcedbe737f25e0cd33389fc8f528303e9",
"ea74fa39640c1971d0189c383e6ea726c5b... | 1.692333 |
chembl:1642902 | COCCN1CCN(Cc2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 | 85f399177c20b548b34af33005a3418c8cfe0218e4afafc0a07e7c8f86496b98 | [
"COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1",
"Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1",
"Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1",
"Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C",
"CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O",
"Cn1c(=... | [
"0ce58e2ed33eed0f400bd7365e128577c746f01fa62cf5cbccd77a064dcb2fde",
"5d857b555410e09405462b22051d0ead436fd32c4be90d670f505f26cb378512",
"9aceb7b6e2ab25c1125c2dd8eed73b93d999fe15a2c666ea8ba48e5e74f61c5a",
"651ecc70ce060187e7f38be070dbcfadcedbe737f25e0cd33389fc8f528303e9",
"ea74fa39640c1971d0189c383e6ea726c5b... | 1.688333 |
chembl:1642902 | COCCN1CCN(Cc2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 | 85f399177c20b548b34af33005a3418c8cfe0218e4afafc0a07e7c8f86496b98 | [
"COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1",
"O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F",
"Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21",
"CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21",
"CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1",
"Cc... | [
"04258b4774504a7d39952738818a4edd3a80ee1faa106f501403d6f63d9e3749",
"5655e778953bfeb416932f662f913bd2e2bdd192aae41eade5e4b1f87ee9e906",
"31d8e48aa9e90f8af0a255ca93fbdf36478b02c3fdbcc377895cb0b717e7a8fb",
"b15be1250b16fc1b0d877bd41d8cddb982d87e32d4d6100655847bb6dec9577c",
"930585787ebcca3fde0f71b5b2dddddcaae... | 1.688333 |
chembl:1642902 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1 | 55369569bacbb12a5f9d78a101a113a088f5ba9e040d63b7cb0bdb0fce252872 | [
"COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1",
"O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F",
"Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21",
"CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21",
"CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1",
"Cc... | [
"04258b4774504a7d39952738818a4edd3a80ee1faa106f501403d6f63d9e3749",
"5655e778953bfeb416932f662f913bd2e2bdd192aae41eade5e4b1f87ee9e906",
"31d8e48aa9e90f8af0a255ca93fbdf36478b02c3fdbcc377895cb0b717e7a8fb",
"b15be1250b16fc1b0d877bd41d8cddb982d87e32d4d6100655847bb6dec9577c",
"930585787ebcca3fde0f71b5b2dddddcaae... | 1.685 |
chembl:1642902 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1 | 55369569bacbb12a5f9d78a101a113a088f5ba9e040d63b7cb0bdb0fce252872 | [
"Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O",
"CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C",
"Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1",
"CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21",
"C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c... | [
"a0c0bbc74b7e1c19cb73a2dfa336b4cf75180c5e34418c3fdf01becdb56e168d",
"e945688cb6e6a3a79330181dc6d529a23bbac3a72be07b7a944a272db5201944",
"4386fe7da59fbde78c848c4b22659f1594083c3173ad3dc143634799f7d3b421",
"3d1fc85317cb0d9ff818ddbce69a8ee79a284a566846bf8a230ac819e01a5ea9",
"5ac110db7bda624169102cf161105ee4e5d... | 1.685 |
chembl:1642902 | CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1 | 2b5d9a2ae8c3bf95ef873fb5d8c7be01e4b5f38d4ea0f83df7ceac3f48328a69 | [
"Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O",
"CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C",
"Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1",
"CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21",
"C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c... | [
"a0c0bbc74b7e1c19cb73a2dfa336b4cf75180c5e34418c3fdf01becdb56e168d",
"e945688cb6e6a3a79330181dc6d529a23bbac3a72be07b7a944a272db5201944",
"4386fe7da59fbde78c848c4b22659f1594083c3173ad3dc143634799f7d3b421",
"3d1fc85317cb0d9ff818ddbce69a8ee79a284a566846bf8a230ac819e01a5ea9",
"5ac110db7bda624169102cf161105ee4e5d... | 1.676667 |
chembl:1642902 | CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1 | 2b5d9a2ae8c3bf95ef873fb5d8c7be01e4b5f38d4ea0f83df7ceac3f48328a69 | [
"COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1",
"O=S(=O)(c1cccc2cnccc12)N1CCCNCC1",
"CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1",
"COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2... | [
"fd20e652dd0ac0e4006d8fc0fbaecd7a14f73ee6741a3d41e427c8716231049b",
"79a3928b5394b7457164015a45274993b0681e826f22233c3b3ccd4d6e3429dd",
"3dfce9d8e81d3506b5195458458646846d3f2267c6cb4317755368a9f0771eee",
"b1977853e258094c0499bb0cbdef5c49fa1062c1b0d5c103ef2f8f2426e9309b",
"1f1d730b28314bc87648c06f2ad80d0be85... | 1.676667 |
chembl:1642902 | Cn1cc(-c2[nH]c3cc(NC(=O)C(N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1 | ae92b35a4c0177563faa4b61bdf774958dd017cfaeb97f1dbba8a0faa1a03c79 | [
"COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1",
"O=S(=O)(c1cccc2cnccc12)N1CCCNCC1",
"CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1",
"COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2... | [
"fd20e652dd0ac0e4006d8fc0fbaecd7a14f73ee6741a3d41e427c8716231049b",
"79a3928b5394b7457164015a45274993b0681e826f22233c3b3ccd4d6e3429dd",
"3dfce9d8e81d3506b5195458458646846d3f2267c6cb4317755368a9f0771eee",
"b1977853e258094c0499bb0cbdef5c49fa1062c1b0d5c103ef2f8f2426e9309b",
"1f1d730b28314bc87648c06f2ad80d0be85... | 1.663 |
chembl:1642902 | Cn1cc(-c2[nH]c3cc(NC(=O)C(N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1 | ae92b35a4c0177563faa4b61bdf774958dd017cfaeb97f1dbba8a0faa1a03c79 | [
"Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1",
"Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1",
"CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1",
"COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO",
"Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl",
"... | [
"0fccaa342e3010ef963aae30ca73acb873c028db214eb21932cae6f8de63ea9a",
"b703cdaddcf02796142c05355f6a93525daaa8187389237e1e230d9e207a2ff4",
"d27a8048b4ce88ed3d33c34bc71ceb4627f2f7170bb1f6ebc866e2a7c78156c7",
"5b939c2d471771e14b4e694dc4a8fe158bc44e93386dde9065b6807bf16ad186",
"8fb33c1130c7c89471aa79e6e41c98b99d8... | 1.663 |
chembl:1642902 | COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 921e8c8807fd807f1b1dd5ebc7126467787a4b4a562570559f839a94e8f0c6ab | [
"Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1",
"Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1",
"CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1",
"COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO",
"Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl",
"... | [
"0fccaa342e3010ef963aae30ca73acb873c028db214eb21932cae6f8de63ea9a",
"b703cdaddcf02796142c05355f6a93525daaa8187389237e1e230d9e207a2ff4",
"d27a8048b4ce88ed3d33c34bc71ceb4627f2f7170bb1f6ebc866e2a7c78156c7",
"5b939c2d471771e14b4e694dc4a8fe158bc44e93386dde9065b6807bf16ad186",
"8fb33c1130c7c89471aa79e6e41c98b99d8... | 1.654333 |
chembl:1642902 | COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 921e8c8807fd807f1b1dd5ebc7126467787a4b4a562570559f839a94e8f0c6ab | [
"O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",
"C[C@@H]1COC(=Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)N1",
"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1",
"CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1",
"C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12",
"Cc1ccc(S(=O)(=O)... | [
"01a36158aa9d89703cadaa098b8a35a4597155cc52ba4f00d4db3202f5d5cc67",
"2b64511d8e96af89ce4c501019f1d25bdfb75b6c0e9069286191faa3b97d9edb",
"b01f9bea480bd3babc79627678e39baa6be106da47b247499d9b74bc69337792",
"03aa7c9e48e9ff1b240b0c2b586d1d73083a0fd0fdf06f698073cf7b4905fc8a",
"ec0c107a0b7387af65c8c9cc0ab215bec12... | 1.654333 |
chembl:1642902 | Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | 133e5664b8caeabe6884ea1abf9470a413a8d6aa797a07bc1da587f01cccf0b5 | [
"O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",
"C[C@@H]1COC(=Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)N1",
"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1",
"CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1",
"C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12",
"Cc1ccc(S(=O)(=O)... | [
"01a36158aa9d89703cadaa098b8a35a4597155cc52ba4f00d4db3202f5d5cc67",
"2b64511d8e96af89ce4c501019f1d25bdfb75b6c0e9069286191faa3b97d9edb",
"b01f9bea480bd3babc79627678e39baa6be106da47b247499d9b74bc69337792",
"03aa7c9e48e9ff1b240b0c2b586d1d73083a0fd0fdf06f698073cf7b4905fc8a",
"ec0c107a0b7387af65c8c9cc0ab215bec12... | 1.653 |
chembl:1642902 | Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | 133e5664b8caeabe6884ea1abf9470a413a8d6aa797a07bc1da587f01cccf0b5 | [
"CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1",
"COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1",
"NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F",
"CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F",
"C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1",
"Cn1ncc(Cl)c1-c1cc(C(=O... | [
"c17be51a7eda448ae709df9b5c29294490086f28f8c924dd270f845d1fd8f524",
"1d622a6751f828a8f5dfa943ae09921de2d92c3177678529e10df2ddf98d1e21",
"7d599c93a6a9b2b5f672a7239df27caa75c430a7a0ebb86315edc4eabc03f654",
"4d55ada65156446dd886e89d935369f1c580d509436316797576957f4f721a51",
"d99fc32ad5113b224834186553a3b0c2dca... | 1.653 |
chembl:1642902 | O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1 | 6ead4426c81de5378f711e2cab74f8651f07afcf7ecef1dfb8cea6f594e600ca | [
"CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1",
"COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1",
"NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F",
"CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F",
"C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1",
"Cn1ncc(Cl)c1-c1cc(C(=O... | [
"c17be51a7eda448ae709df9b5c29294490086f28f8c924dd270f845d1fd8f524",
"1d622a6751f828a8f5dfa943ae09921de2d92c3177678529e10df2ddf98d1e21",
"7d599c93a6a9b2b5f672a7239df27caa75c430a7a0ebb86315edc4eabc03f654",
"4d55ada65156446dd886e89d935369f1c580d509436316797576957f4f721a51",
"d99fc32ad5113b224834186553a3b0c2dca... | 1.651667 |
chembl:1642902 | O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1 | 6ead4426c81de5378f711e2cab74f8651f07afcf7ecef1dfb8cea6f594e600ca | [
"OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1",
"COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1",
"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O",
"O=C(c1ccc(C=Cc2[nH]nc3ccccc23)cc1)N1CCNCC1",
"CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(C... | [
"88196eba8798dd758852f7b814dff81a0fe89baf3253818a0abd36085498a2e0",
"f44b148714198c1e19ae7e4b7357895c8f9347276ef4b4f810c7ba66a0f8b17b",
"d04e68c50a597e37f2bb5324dc5621c0fe5f88ab962f6754f96229016046a116",
"3ba6f9ae131e2b102849d03852a3aed60220f326f67692d09cde2ddfb7b129e8",
"04b60419c69a3797009d754604c6fee5285... | 1.651667 |
chembl:1642902 | CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1 | 7de00beb16803c4b299ce715ddbf7c55679280c26de06047ed702a1ef3f25bd9 | [
"OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1",
"COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1",
"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O",
"O=C(c1ccc(C=Cc2[nH]nc3ccccc23)cc1)N1CCNCC1",
"CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(C... | [
"88196eba8798dd758852f7b814dff81a0fe89baf3253818a0abd36085498a2e0",
"f44b148714198c1e19ae7e4b7357895c8f9347276ef4b4f810c7ba66a0f8b17b",
"d04e68c50a597e37f2bb5324dc5621c0fe5f88ab962f6754f96229016046a116",
"3ba6f9ae131e2b102849d03852a3aed60220f326f67692d09cde2ddfb7b129e8",
"04b60419c69a3797009d754604c6fee5285... | 1.640667 |
chembl:1642902 | CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1 | 7de00beb16803c4b299ce715ddbf7c55679280c26de06047ed702a1ef3f25bd9 | [
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1",
"CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F",
"C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1",
"CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2c... | [
"76003f2212a5de6157ea8a8a92024a61a7b3b368a2b855bc88f6a631cdec4bba",
"7c03935472a7b29925a0fc13aa463b741aeda6e3bf53f3d3ec8f1ed7d5fc0b36",
"076becfcf89f317a77e2e17ca2a09b919a113ce844bd7035ff6e504b56a036e1",
"0064fb85c4bad02fcc1054d3d2e2216b01a3c2266905ba8dc1e12b09dbb6ab0c",
"b35563c00c903da2a0bc49fe285a8e17c21... | 1.640667 |
chembl:1642902 | CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C | 016d9f2838af66c0dbd6a047e91a7ab5079f361eb50dbab4cbf9d44312a25880 | [
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1",
"CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F",
"C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1",
"CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2c... | [
"76003f2212a5de6157ea8a8a92024a61a7b3b368a2b855bc88f6a631cdec4bba",
"7c03935472a7b29925a0fc13aa463b741aeda6e3bf53f3d3ec8f1ed7d5fc0b36",
"076becfcf89f317a77e2e17ca2a09b919a113ce844bd7035ff6e504b56a036e1",
"0064fb85c4bad02fcc1054d3d2e2216b01a3c2266905ba8dc1e12b09dbb6ab0c",
"b35563c00c903da2a0bc49fe285a8e17c21... | 1.639333 |
chembl:1642902 | CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C | 016d9f2838af66c0dbd6a047e91a7ab5079f361eb50dbab4cbf9d44312a25880 | [
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"Cc1cc(Nc2ncnc3ccc(N=C4NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1",
"CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(... | [
"5ca2aa51da604d85d793aae662dceeaa7397d6b9365a3841e1c77bf7b2109ff7",
"5c343233eab2205be686ab140da3947b0648d7f0f9506411cca62de3cd4f1a56",
"cc379d9df7af3d9120c003b478a1df94011799beff0cc77bab9954004fdfc90c",
"1fb3a88091e53eae4b31cda4ad4c391d830ba2196a5a6b33724402c135889e8f",
"2963a51a79e92013d5dc8ed046a3a8c1841... | 1.639333 |
chembl:1642902 | COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3 | 118093e651f90395eb81cda12408cc824059a282d758fa720e19ffa40bbf2f15 | [
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"Cc1cc(Nc2ncnc3ccc(N=C4NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1",
"CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(... | [
"5ca2aa51da604d85d793aae662dceeaa7397d6b9365a3841e1c77bf7b2109ff7",
"5c343233eab2205be686ab140da3947b0648d7f0f9506411cca62de3cd4f1a56",
"cc379d9df7af3d9120c003b478a1df94011799beff0cc77bab9954004fdfc90c",
"1fb3a88091e53eae4b31cda4ad4c391d830ba2196a5a6b33724402c135889e8f",
"2963a51a79e92013d5dc8ed046a3a8c1841... | 1.639 |
chembl:1642902 | COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3 | 118093e651f90395eb81cda12408cc824059a282d758fa720e19ffa40bbf2f15 | [
"Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1",
"O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12",
"FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1",
"O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1",
"O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F",
"Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4... | [
"72ea1e66d781a0f079496e3bef986a5e1183db427fede5d1317eeafc10e08771",
"47e21f0cedb3ca1875b12bc70269a69369bc1e3f367717471e37e56d9f2c4aec",
"b2548bb7b832ba7f5ab21de6d35576cce68caca0f96de8c96bde23d8217f1808",
"bfbf1776bf429fafdbe56808824fe6f3ca75027465f19b126ec22f9de7bbad2e",
"3d4319f1f7e5bafbd54bafe2313c98bab4c... | 1.639 |
chembl:1642902 | O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1 | bc0f5103dbe76b5912fa3cbb0ef91b871f0bbce4c89fc713f3c15a726244ed4f | [
"Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1",
"O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12",
"FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1",
"O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1",
"O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F",
"Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4... | [
"72ea1e66d781a0f079496e3bef986a5e1183db427fede5d1317eeafc10e08771",
"47e21f0cedb3ca1875b12bc70269a69369bc1e3f367717471e37e56d9f2c4aec",
"b2548bb7b832ba7f5ab21de6d35576cce68caca0f96de8c96bde23d8217f1808",
"bfbf1776bf429fafdbe56808824fe6f3ca75027465f19b126ec22f9de7bbad2e",
"3d4319f1f7e5bafbd54bafe2313c98bab4c... | 1.635333 |
chembl:1642902 | O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1 | bc0f5103dbe76b5912fa3cbb0ef91b871f0bbce4c89fc713f3c15a726244ed4f | [
"C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1",
"NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1",
"CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12",
"CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1",
"CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1"... | [
"c22939ab18570145052de9626fe495e21ae6b8767b875678e95f1ff65b99db21",
"12c8eac335ed69502e783a79feafd0cf84e0cece2645f5f1875fa1e2f58ce88a",
"2022a9b1d3c17e4bfb69494b7c1bfb5eda5ed65d0d4df21b39e0268bc3dcbc60",
"1861359e091eb5d468cf7ec9b18f28ecefb8b1a79080be3b9ea00290fb81ad3f",
"03fe31dd192cbdbd88f074c7fe225ca564c... | 1.635333 |
chembl:1642902 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab | [
"C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1",
"NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1",
"CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12",
"CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1",
"CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1"... | [
"c22939ab18570145052de9626fe495e21ae6b8767b875678e95f1ff65b99db21",
"12c8eac335ed69502e783a79feafd0cf84e0cece2645f5f1875fa1e2f58ce88a",
"2022a9b1d3c17e4bfb69494b7c1bfb5eda5ed65d0d4df21b39e0268bc3dcbc60",
"1861359e091eb5d468cf7ec9b18f28ecefb8b1a79080be3b9ea00290fb81ad3f",
"03fe31dd192cbdbd88f074c7fe225ca564c... | 1.635 |
chembl:1642902 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab | [
"COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1",
"COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC",
"Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1",
"O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl",
"COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1",
"O=c1[nH]ccc2cc(OC3CCNCC3... | [
"fc97d4677cd8c3d3e8afc33f61834573776a73a1e46aa9d5afe88a88e82f4d48",
"360046e855516eeb5003ca7685ee13fb35f9cc579b60908a2c15eadfff947877",
"e96e3ca4a56152b24e497c309657f84bd89f59a5fd2691d5131a77e8e0f874dd",
"45d50009d6d35720ec218be630fe85cecf36ed8e6372407f35cc3cef6ce702ec",
"dcac9a0357262aca89ad14ee1d2c310cd8c... | 1.635 |
chembl:1642902 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 | 7b3f5e506f9e12223caf73931e476a60e72a7fcf73cb579b0f30fafad33d4192 | [
"COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1",
"COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC",
"Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1",
"O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl",
"COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1",
"O=c1[nH]ccc2cc(OC3CCNCC3... | [
"fc97d4677cd8c3d3e8afc33f61834573776a73a1e46aa9d5afe88a88e82f4d48",
"360046e855516eeb5003ca7685ee13fb35f9cc579b60908a2c15eadfff947877",
"e96e3ca4a56152b24e497c309657f84bd89f59a5fd2691d5131a77e8e0f874dd",
"45d50009d6d35720ec218be630fe85cecf36ed8e6372407f35cc3cef6ce702ec",
"dcac9a0357262aca89ad14ee1d2c310cd8c... | 1.634333 |
chembl:1642902 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 | 7b3f5e506f9e12223caf73931e476a60e72a7fcf73cb579b0f30fafad33d4192 | [
"CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1",
"C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl",
"Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1",
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1",
"CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n... | [
"517f996248978d4c5e464370a00c62158498a5980bc9eef2a6470e38921e1a7f",
"bebdfb480821a2487dd7dc98329a2e728a035125f27834675a393b92373b5556",
"38473a55bfaa1008409388eda9efcc05678ac67b0e7b18483cfaee6840eea960",
"53710bb2062ba4ba39094bde439a027bfd045fb38afb83020543ba84831b6893",
"2c90557854a835d4912e3c9af8a457246f2... | 1.634333 |
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