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:1537646 | Cc1cc(S(=O)(=O)NCc2cccnc2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1 | 62138dcfa6e686fe8a8d0d4d36944e1c2c7a5c171d7c12f4c858cc4fde3e2d03 | [
"CCNc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)ncn1",
"CN(C)C(=O)c1ccc(N(Cc2ccn(C)n2)C(=O)c2cc(Cl)c(O)cc2O)cc1",
"Cc1cc2[nH]c(=O)[nH]c2cc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"NC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1",
"Cc1cc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)nnc1Cl",
... | [
"48d803fc19393c9ccb866f0488b76a6f01376ac84f35f5165b0b9097907677c5",
"48b808c447d5fc965df91b8d8fa375a1f11f86832e53578de2f7df43ae738430",
"79a1c64f531f413e144db0e490c602d4badb844578562c68a0399c66f930d0de",
"45ae5b79fad3f16a0d1547525c136ac58b3a1faa32f354502837bbf017ec4d9d",
"469a2b4a244843ac7a0baf374b749aaaf35... | 1.675 |
chembl:1537646 | Cc1cc(S(=O)(=O)NCc2cccnc2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1 | 62138dcfa6e686fe8a8d0d4d36944e1c2c7a5c171d7c12f4c858cc4fde3e2d03 | [
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2cnc3ccccc3n2)cc1",
"CCOC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc3ccccc3cc2CO)cc1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2ccccc2[nH]1",
"CCOC(=O)c1nc(C)nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)c... | [
"202708943e3940ca2cd084a5d487aa15d868b45327e9846e338339dc9636eb4e",
"755fa9e6ef6a26d40efb7563862ecff49aaf93806adf1828024fda495b51476c",
"15f43d3704ca46c753e5da7b65cc1aee9d602e765a56b5521765a8c4ef197cbb",
"51fe474c78298193c72e38e25dc32c5b52d0accd0b3eb057d5327d788dbaa735",
"ce973f4e0137e95b817d24d24d4b69e339e... | 1.675 |
chembl:1537646 | Cc1cc2ccccc2nc1-c1ccc(N(Cc2cccc(F)c2)C(=O)c2ccc(O)cc2O)cc1 | 6ccdcdb5ed5cf80613e3bd8b13229d4deaca7c069c28a9df42ebb957157e155c | [
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2cnc3ccccc3n2)cc1",
"CCOC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc3ccccc3cc2CO)cc1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2ccccc2[nH]1",
"CCOC(=O)c1nc(C)nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)c... | [
"202708943e3940ca2cd084a5d487aa15d868b45327e9846e338339dc9636eb4e",
"755fa9e6ef6a26d40efb7563862ecff49aaf93806adf1828024fda495b51476c",
"15f43d3704ca46c753e5da7b65cc1aee9d602e765a56b5521765a8c4ef197cbb",
"51fe474c78298193c72e38e25dc32c5b52d0accd0b3eb057d5327d788dbaa735",
"ce973f4e0137e95b817d24d24d4b69e339e... | 1.675 |
chembl:1537646 | Cc1cc2ccccc2nc1-c1ccc(N(Cc2cccc(F)c2)C(=O)c2ccc(O)cc2O)cc1 | 6ccdcdb5ed5cf80613e3bd8b13229d4deaca7c069c28a9df42ebb957157e155c | [
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc(Cl)nc3ccsc23)cc1",
"CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"COc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)cnc1OC",
"CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2c... | [
"6d829fd72caaaafd80d1a672a725e793e4f49aa9d5f63e29eb82cd034c9bc13f",
"6bb9db9622da45164ba5dd8e3c4095c79ed3ad05a7a91e092de852b207257be3",
"529d3a5fc759cff959876bcd967eac99b2b80124dad7e503effc34998350535a",
"411de707c136a787b3b94fc040a97784863ac74ea40a499d4f75b0e26f026409",
"fb3deff1db82914ca7604c90df0c62668c3... | 1.675 |
chembl:1537646 | CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 | de750005f6aaee953da696f9d532cd45b39552e7d31739f6361a6c8f3874cbea | [
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc(Cl)nc3ccsc23)cc1",
"CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"COc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)cnc1OC",
"CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2c... | [
"6d829fd72caaaafd80d1a672a725e793e4f49aa9d5f63e29eb82cd034c9bc13f",
"6bb9db9622da45164ba5dd8e3c4095c79ed3ad05a7a91e092de852b207257be3",
"529d3a5fc759cff959876bcd967eac99b2b80124dad7e503effc34998350535a",
"411de707c136a787b3b94fc040a97784863ac74ea40a499d4f75b0e26f026409",
"fb3deff1db82914ca7604c90df0c62668c3... | 1.675 |
chembl:1537646 | CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 | de750005f6aaee953da696f9d532cd45b39552e7d31739f6361a6c8f3874cbea | [
"CNc1nccc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)n1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)NC1CCCC1",
"Cc1cnc(NC(C)C)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"CCNc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)ncn1",
"CN(C)C(=O)c1ccc(N(Cc2ccn(C)n2)C(=O)c2cc(Cl)c(O)cc2O)cc1",
"Cc1cc2[nH]c(=O)[... | [
"30e93fc206b2a3041c92b54226010a1938589e94e3dd01af40e045bd9a817f22",
"cc90c3c5d89d65ce1093e009d4f03f1a38b5c35d026168926c379f4a479b6114",
"a2a34a801476cb51816eb1664d15e6690c942672c04c4cb6f364de5c41fa56e7",
"48d803fc19393c9ccb866f0488b76a6f01376ac84f35f5165b0b9097907677c5",
"48b808c447d5fc965df91b8d8fa375a1f11... | 1.675 |
chembl:1537646 | COc1ccc(CN(C)C(=O)c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)cc1 | f42baa5753ab6939ebeff09d6b2b75592e872e0a5b51d305fb6fd1bcbe67eb8c | [
"CNc1nccc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)n1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)NC1CCCC1",
"Cc1cnc(NC(C)C)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"CCNc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)ncn1",
"CN(C)C(=O)c1ccc(N(Cc2ccn(C)n2)C(=O)c2cc(Cl)c(O)cc2O)cc1",
"Cc1cc2[nH]c(=O)[... | [
"30e93fc206b2a3041c92b54226010a1938589e94e3dd01af40e045bd9a817f22",
"cc90c3c5d89d65ce1093e009d4f03f1a38b5c35d026168926c379f4a479b6114",
"a2a34a801476cb51816eb1664d15e6690c942672c04c4cb6f364de5c41fa56e7",
"48d803fc19393c9ccb866f0488b76a6f01376ac84f35f5165b0b9097907677c5",
"48b808c447d5fc965df91b8d8fa375a1f11... | 1.675 |
chembl:1537646 | COc1ccc(CN(C)C(=O)c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)cc1 | f42baa5753ab6939ebeff09d6b2b75592e872e0a5b51d305fb6fd1bcbe67eb8c | [
"Cc1cc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)nnc1Cl",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ncnc3ccsc23)cc1",
"N#Cc1cc(Cl)nc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)c1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2cnc3ccccc3n2)cc1",
"CCOC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1",
"O=C(c... | [
"469a2b4a244843ac7a0baf374b749aaaf35b95d5642650942aa21e15be9b4202",
"bd28e393512f5b552e0108f689d4846e3582f716d139ec49ef407f75317c053f",
"86fdd7c512b78463fef83b016259dffc84c8c3cad617507de53653e0bb0302ef",
"202708943e3940ca2cd084a5d487aa15d868b45327e9846e338339dc9636eb4e",
"755fa9e6ef6a26d40efb7563862ecff49aa... | 1.675 |
chembl:1537646 | CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1 | f625cf8c091ea63bd6d099c334dc1cd48b25b3b947b1a304fe8c241155efefe4 | [
"Cc1cc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)nnc1Cl",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ncnc3ccsc23)cc1",
"N#Cc1cc(Cl)nc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)c1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2cnc3ccccc3n2)cc1",
"CCOC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1",
"O=C(c... | [
"469a2b4a244843ac7a0baf374b749aaaf35b95d5642650942aa21e15be9b4202",
"bd28e393512f5b552e0108f689d4846e3582f716d139ec49ef407f75317c053f",
"86fdd7c512b78463fef83b016259dffc84c8c3cad617507de53653e0bb0302ef",
"202708943e3940ca2cd084a5d487aa15d868b45327e9846e338339dc9636eb4e",
"755fa9e6ef6a26d40efb7563862ecff49aa... | 1.675 |
chembl:1537646 | CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1 | f625cf8c091ea63bd6d099c334dc1cd48b25b3b947b1a304fe8c241155efefe4 | [
"CCOC(=O)c1nc(C)nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c1C",
"O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2cnc3ccccc3n2)cc1",
"Cc1cc(C(=O)Nc2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)no1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc(Cl)nc3ccsc23)cc1",
"CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)... | [
"ce973f4e0137e95b817d24d24d4b69e339e3d6836c593aa986e1b559fac3c166",
"4116803977f17d4c9761c310aaf2b4eb96aa2de5b2790f835e0ceb4e1ceafd82",
"0ceba0d882f4798be3abb5ef459801973c278ed6628ffea3d3a3cd478c796dfb",
"6d829fd72caaaafd80d1a672a725e793e4f49aa9d5f63e29eb82cd034c9bc13f",
"6bb9db9622da45164ba5dd8e3c4095c79ed... | 1.675 |
chembl:1537646 | Cc1nccn1-c1ccc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)nn1 | f94f738ea3673bb2d802ebd9466d4d8bfe510653af7931207eeadbb77a14aa82 | [
"CCOC(=O)c1nc(C)nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c1C",
"O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2cnc3ccccc3n2)cc1",
"Cc1cc(C(=O)Nc2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)no1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc(Cl)nc3ccsc23)cc1",
"CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)... | [
"ce973f4e0137e95b817d24d24d4b69e339e3d6836c593aa986e1b559fac3c166",
"4116803977f17d4c9761c310aaf2b4eb96aa2de5b2790f835e0ceb4e1ceafd82",
"0ceba0d882f4798be3abb5ef459801973c278ed6628ffea3d3a3cd478c796dfb",
"6d829fd72caaaafd80d1a672a725e793e4f49aa9d5f63e29eb82cd034c9bc13f",
"6bb9db9622da45164ba5dd8e3c4095c79ed... | 1.675 |
chembl:1537646 | Cc1nccn1-c1ccc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)nn1 | f94f738ea3673bb2d802ebd9466d4d8bfe510653af7931207eeadbb77a14aa82 | [
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2ccccc2s1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)NC1CCNCC1",
"COc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)ncn1",
"CNc1nccc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)n1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)NC1CCCC1",
"Cc1cnc(NC(C)C)nc1... | [
"fb3deff1db82914ca7604c90df0c62668c3f56a998d56b0169da82042ae320eb",
"5909bc3219237d1ccef00eb86cab6172321cf63220a795d81c23773cdc98ed12",
"80ea1c0e2285518427f53b745b57d6fe4bbb8250667c003b2a7cd9a8a62042ed",
"30e93fc206b2a3041c92b54226010a1938589e94e3dd01af40e045bd9a817f22",
"cc90c3c5d89d65ce1093e009d4f03f1a38b... | 1.675 |
chembl:1537646 | CN(Cc1cccc2cnccc12)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1 | b9596a34ff119a4850854f28bf252185ad4ced07e5f91a40467fdb60c35f4d4f | [
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2ccccc2s1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)NC1CCNCC1",
"COc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)ncn1",
"CNc1nccc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)n1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)NC1CCCC1",
"Cc1cnc(NC(C)C)nc1... | [
"fb3deff1db82914ca7604c90df0c62668c3f56a998d56b0169da82042ae320eb",
"5909bc3219237d1ccef00eb86cab6172321cf63220a795d81c23773cdc98ed12",
"80ea1c0e2285518427f53b745b57d6fe4bbb8250667c003b2a7cd9a8a62042ed",
"30e93fc206b2a3041c92b54226010a1938589e94e3dd01af40e045bd9a817f22",
"cc90c3c5d89d65ce1093e009d4f03f1a38b... | 1.675 |
chembl:1537646 | CN(Cc1cccc2cnccc12)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1 | b9596a34ff119a4850854f28bf252185ad4ced07e5f91a40467fdb60c35f4d4f | [
"CN(C)C(=O)c1ccc(N(Cc2ccn(C)n2)C(=O)c2cc(Cl)c(O)cc2O)cc1",
"Cc1cc2[nH]c(=O)[nH]c2cc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"NC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1",
"Cc1cc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)nnc1Cl",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ncnc3ccsc23)cc1",
... | [
"48b808c447d5fc965df91b8d8fa375a1f11f86832e53578de2f7df43ae738430",
"79a1c64f531f413e144db0e490c602d4badb844578562c68a0399c66f930d0de",
"45ae5b79fad3f16a0d1547525c136ac58b3a1faa32f354502837bbf017ec4d9d",
"469a2b4a244843ac7a0baf374b749aaaf35b95d5642650942aa21e15be9b4202",
"bd28e393512f5b552e0108f689d4846e358... | 1.675 |
chembl:1537646 | CN(C)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc(Cl)c(O)cc2O)cc1 | 88e8e0dca62534167cc1bc9bc8fd19098b634974b3726c8addc0d9e7c47ed0e0 | [
"CN(C)C(=O)c1ccc(N(Cc2ccn(C)n2)C(=O)c2cc(Cl)c(O)cc2O)cc1",
"Cc1cc2[nH]c(=O)[nH]c2cc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"NC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1",
"Cc1cc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)nnc1Cl",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ncnc3ccsc23)cc1",
... | [
"48b808c447d5fc965df91b8d8fa375a1f11f86832e53578de2f7df43ae738430",
"79a1c64f531f413e144db0e490c602d4badb844578562c68a0399c66f930d0de",
"45ae5b79fad3f16a0d1547525c136ac58b3a1faa32f354502837bbf017ec4d9d",
"469a2b4a244843ac7a0baf374b749aaaf35b95d5642650942aa21e15be9b4202",
"bd28e393512f5b552e0108f689d4846e358... | 1.675 |
chembl:1537646 | CN(C)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc(Cl)c(O)cc2O)cc1 | 88e8e0dca62534167cc1bc9bc8fd19098b634974b3726c8addc0d9e7c47ed0e0 | [
"CCOC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc3ccccc3cc2CO)cc1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2ccccc2[nH]1",
"CCOC(=O)c1nc(C)nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c1C",
"O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2cnc3ccccc3n... | [
"755fa9e6ef6a26d40efb7563862ecff49aaf93806adf1828024fda495b51476c",
"15f43d3704ca46c753e5da7b65cc1aee9d602e765a56b5521765a8c4ef197cbb",
"51fe474c78298193c72e38e25dc32c5b52d0accd0b3eb057d5327d788dbaa735",
"ce973f4e0137e95b817d24d24d4b69e339e3d6836c593aa986e1b559fac3c166",
"4116803977f17d4c9761c310aaf2b4eb96a... | 1.675 |
chembl:1537646 | Cc1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(C)n1 | a3ea49dfb2694fc1711fc48f7c2efca607884f48f9b289233e4193c4e43390f7 | [
"CCOC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc3ccccc3cc2CO)cc1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2ccccc2[nH]1",
"CCOC(=O)c1nc(C)nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c1C",
"O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2cnc3ccccc3n... | [
"755fa9e6ef6a26d40efb7563862ecff49aaf93806adf1828024fda495b51476c",
"15f43d3704ca46c753e5da7b65cc1aee9d602e765a56b5521765a8c4ef197cbb",
"51fe474c78298193c72e38e25dc32c5b52d0accd0b3eb057d5327d788dbaa735",
"ce973f4e0137e95b817d24d24d4b69e339e3d6836c593aa986e1b559fac3c166",
"4116803977f17d4c9761c310aaf2b4eb96a... | 1.675 |
chembl:1537646 | Cc1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(C)n1 | a3ea49dfb2694fc1711fc48f7c2efca607884f48f9b289233e4193c4e43390f7 | [
"CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"COc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)cnc1OC",
"CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2ccccc2s1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)NC1CC... | [
"6bb9db9622da45164ba5dd8e3c4095c79ed3ad05a7a91e092de852b207257be3",
"529d3a5fc759cff959876bcd967eac99b2b80124dad7e503effc34998350535a",
"411de707c136a787b3b94fc040a97784863ac74ea40a499d4f75b0e26f026409",
"fb3deff1db82914ca7604c90df0c62668c3f56a998d56b0169da82042ae320eb",
"5909bc3219237d1ccef00eb86cab6172321... | 1.675 |
chembl:1537646 | CN(C)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2cc(Cl)c(O)cc2O)cc1 | 443392a140fce6d0ba53db8022fd7236d22daa1028083be3ce22b92fec6e0613 | [
"CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"COc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)cnc1OC",
"CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2ccccc2s1",
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)NC1CC... | [
"6bb9db9622da45164ba5dd8e3c4095c79ed3ad05a7a91e092de852b207257be3",
"529d3a5fc759cff959876bcd967eac99b2b80124dad7e503effc34998350535a",
"411de707c136a787b3b94fc040a97784863ac74ea40a499d4f75b0e26f026409",
"fb3deff1db82914ca7604c90df0c62668c3f56a998d56b0169da82042ae320eb",
"5909bc3219237d1ccef00eb86cab6172321... | 1.675 |
chembl:1537646 | CN(C)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2cc(Cl)c(O)cc2O)cc1 | 443392a140fce6d0ba53db8022fd7236d22daa1028083be3ce22b92fec6e0613 | [
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)NC1CCCC1",
"Cc1cnc(NC(C)C)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"CCNc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)ncn1",
"CN(C)C(=O)c1ccc(N(Cc2ccn(C)n2)C(=O)c2cc(Cl)c(O)cc2O)cc1",
"Cc1cc2[nH]c(=O)[nH]c2cc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"NC(=... | [
"cc90c3c5d89d65ce1093e009d4f03f1a38b5c35d026168926c379f4a479b6114",
"a2a34a801476cb51816eb1664d15e6690c942672c04c4cb6f364de5c41fa56e7",
"48d803fc19393c9ccb866f0488b76a6f01376ac84f35f5165b0b9097907677c5",
"48b808c447d5fc965df91b8d8fa375a1f11f86832e53578de2f7df43ae738430",
"79a1c64f531f413e144db0e490c602d4bad... | 1.675 |
chembl:1537646 | Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 | 3ef9d115f835cc472815e84bbfcafc212a2dc92f7e899239964d689d8f1cc885 | [
"O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)NC1CCCC1",
"Cc1cnc(NC(C)C)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"CCNc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)ncn1",
"CN(C)C(=O)c1ccc(N(Cc2ccn(C)n2)C(=O)c2cc(Cl)c(O)cc2O)cc1",
"Cc1cc2[nH]c(=O)[nH]c2cc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"NC(=... | [
"cc90c3c5d89d65ce1093e009d4f03f1a38b5c35d026168926c379f4a479b6114",
"a2a34a801476cb51816eb1664d15e6690c942672c04c4cb6f364de5c41fa56e7",
"48d803fc19393c9ccb866f0488b76a6f01376ac84f35f5165b0b9097907677c5",
"48b808c447d5fc965df91b8d8fa375a1f11f86832e53578de2f7df43ae738430",
"79a1c64f531f413e144db0e490c602d4bad... | 1.675 |
chembl:1537646 | Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 | 3ef9d115f835cc472815e84bbfcafc212a2dc92f7e899239964d689d8f1cc885 | [
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ncnc3ccsc23)cc1",
"N#Cc1cc(Cl)nc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)c1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2cnc3ccccc3n2)cc1",
"CCOC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc3ccccc3cc2CO)cc1",
"O=... | [
"bd28e393512f5b552e0108f689d4846e3582f716d139ec49ef407f75317c053f",
"86fdd7c512b78463fef83b016259dffc84c8c3cad617507de53653e0bb0302ef",
"202708943e3940ca2cd084a5d487aa15d868b45327e9846e338339dc9636eb4e",
"755fa9e6ef6a26d40efb7563862ecff49aaf93806adf1828024fda495b51476c",
"15f43d3704ca46c753e5da7b65cc1aee9d6... | 1.675 |
chembl:1537646 | CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 | af88981603ab46b718d4f040018dd935408dc9a5a34ca6c7b3b500bfe9db79b2 | [
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ncnc3ccsc23)cc1",
"N#Cc1cc(Cl)nc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)c1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2cnc3ccccc3n2)cc1",
"CCOC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc3ccccc3cc2CO)cc1",
"O=... | [
"bd28e393512f5b552e0108f689d4846e3582f716d139ec49ef407f75317c053f",
"86fdd7c512b78463fef83b016259dffc84c8c3cad617507de53653e0bb0302ef",
"202708943e3940ca2cd084a5d487aa15d868b45327e9846e338339dc9636eb4e",
"755fa9e6ef6a26d40efb7563862ecff49aaf93806adf1828024fda495b51476c",
"15f43d3704ca46c753e5da7b65cc1aee9d6... | 1.675 |
chembl:1537646 | CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 | af88981603ab46b718d4f040018dd935408dc9a5a34ca6c7b3b500bfe9db79b2 | [
"O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2cnc3ccccc3n2)cc1",
"Cc1cc(C(=O)Nc2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)no1",
"O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc(Cl)nc3ccsc23)cc1",
"CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1",
"COc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)cnc1OC",
"... | [
"4116803977f17d4c9761c310aaf2b4eb96aa2de5b2790f835e0ceb4e1ceafd82",
"0ceba0d882f4798be3abb5ef459801973c278ed6628ffea3d3a3cd478c796dfb",
"6d829fd72caaaafd80d1a672a725e793e4f49aa9d5f63e29eb82cd034c9bc13f",
"6bb9db9622da45164ba5dd8e3c4095c79ed3ad05a7a91e092de852b207257be3",
"529d3a5fc759cff959876bcd967eac99b2b... | 1.675 |
chembl:1539490 | CC[C@@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)CN(Cc2ccc(-c3cn(CCCCCCC(O)=NO)nn3)cc2)[C@H](C)[C@H](O)[C@@]1(C)O | 3ef8edb7d2bc96d411e08afeb763619dd60173186c4ab9ad25d31dd7bdbbe9bf | [
"CC[C@H]1OC(=O)C(C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CN(C)Cc3ccc(-c4cn(CC(O)=NO)nn4)cc3)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O",
"CC[C@@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)Cc3ccc(-c4cn(CCC(O)=NO)nn4)cc3)[C@H](C)O2)[C... | [
"47bb2ee224c035adbc158ce5998ad45de7a31602b06d1f0c749da4c25da2d3b8",
"8224ce29eefcc60d1963af770828997c19dbaf9558b9f1e894d9887761a9f8dc",
"ca38d12cad37bf3d09b31b36ee5307b6e171d5d44c35ff7f7dd8ed53eecb1d7f",
"504c53769ac183c808b61e7565c9f1359d65b7201522300f1cde98162202e919",
"3a80489735070ce686ebb09e25ed33090f2... | 1.668 |
chembl:1539490 | CC[C@@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)CN(Cc2ccc(-c3cn(CCCCCCC(O)=NO)nn3)cc2)[C@H](C)[C@H](O)[C@@]1(C)O | 3ef8edb7d2bc96d411e08afeb763619dd60173186c4ab9ad25d31dd7bdbbe9bf | [
"CC[C@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccc(-c4cn(CCC(O)=NO)nn4)cc3)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O",
"CC[C@@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3... | [
"71e90e60375fc16d973ea63354c60de97e44491e975c3e885bc7466817d93ece",
"284f7d8ab114cf6c46ab252382afbd9fa1bd5f9e315a479c3148469c4ed13025",
"498623d696299aa2ab85dc49335d382e28f6082bf0c75a013d7960dce94c2f0f",
"4e5cba5cdbf5d8562de0f8057c1185342365effc9374b38ebe76399e8d128c24",
"421b9d3bc3a70f2dfe6e944f73e06273531... | 1.668 |
chembl:1539490 | CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C | 2b4992a26d69272b1b6af8a575e037360db72965f6c96f2671b68540c91eee3e | [
"CC[C@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccc(-c4cn(CCC(O)=NO)nn4)cc3)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O",
"CC[C@@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3... | [
"71e90e60375fc16d973ea63354c60de97e44491e975c3e885bc7466817d93ece",
"284f7d8ab114cf6c46ab252382afbd9fa1bd5f9e315a479c3148469c4ed13025",
"498623d696299aa2ab85dc49335d382e28f6082bf0c75a013d7960dce94c2f0f",
"4e5cba5cdbf5d8562de0f8057c1185342365effc9374b38ebe76399e8d128c24",
"421b9d3bc3a70f2dfe6e944f73e06273531... | 1.664333 |
chembl:1539490 | CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C | 2b4992a26d69272b1b6af8a575e037360db72965f6c96f2671b68540c91eee3e | [
"CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C",
"CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]... | [
"d22d0e413b1c91b6868788e66669169c1f0f94ea4204386ab3783243af87461d",
"c6d5d3865dbafb6f4525b955842399433b416dbd3924af8043889b5051df3cb1",
"0158d243ef85d38411c78b509a27acd658fe9273452fd694cdf28013713e3775",
"052a4858be497e065842949bc1ca991a805f8869878bd4d878dd75d4c911e2bd",
"206e00554d99c498695d2fe3ceb33893d3c... | 1.664333 |
chembl:1539490 | CC[C@@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)Cc3ccc(-c4cn(CCCCCCC(O)=NO)nn4)cc3)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)CC(C)C(=O)C(C)[C@@H](O)[C@@]1(C)O | 89ee3204480da5d1c6c0018ff0f48933a79832cc1697e957eb06574f3ffd98ca | [
"CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C",
"CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]... | [
"d22d0e413b1c91b6868788e66669169c1f0f94ea4204386ab3783243af87461d",
"c6d5d3865dbafb6f4525b955842399433b416dbd3924af8043889b5051df3cb1",
"0158d243ef85d38411c78b509a27acd658fe9273452fd694cdf28013713e3775",
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"206e00554d99c498695d2fe3ceb33893d3c... | 1.662333 |
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"CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]... | [
"d22d0e413b1c91b6868788e66669169c1f0f94ea4204386ab3783243af87461d",
"c6d5d3865dbafb6f4525b955842399433b416dbd3924af8043889b5051df3cb1",
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"052a4858be497e065842949bc1ca991a805f8869878bd4d878dd75d4c911e2bd",
"206e00554d99c498695d2fe3ceb33893d3c... | 1.617333 |
chembl:1539490 | CC[C@@H]1OC(=O)C(C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3-c3cn(CCCCCC(O)=NO)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O | 292052d08d1f09609bd8a232014900169076af3cbdc88193ce99e17833a826c9 | [
"CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C",
"CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]... | [
"d22d0e413b1c91b6868788e66669169c1f0f94ea4204386ab3783243af87461d",
"c6d5d3865dbafb6f4525b955842399433b416dbd3924af8043889b5051df3cb1",
"0158d243ef85d38411c78b509a27acd658fe9273452fd694cdf28013713e3775",
"052a4858be497e065842949bc1ca991a805f8869878bd4d878dd75d4c911e2bd",
"206e00554d99c498695d2fe3ceb33893d3c... | 1.615333 |
chembl:1539490 | CC[C@@H]1OC(=O)C(C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3-c3cn(CCCCCC(O)=NO)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O | 292052d08d1f09609bd8a232014900169076af3cbdc88193ce99e17833a826c9 | [
"CC[C@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccc(-c4cn(CC(O)=NO)nn4)cc3)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O",
"CC[C@@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)Cc3ccc(-c4cn(CCC(O)=NO)nn4)cc3)[C@H](C)O2)[C@H](C)[C@... | [
"ca38d12cad37bf3d09b31b36ee5307b6e171d5d44c35ff7f7dd8ed53eecb1d7f",
"504c53769ac183c808b61e7565c9f1359d65b7201522300f1cde98162202e919",
"3a80489735070ce686ebb09e25ed33090f246f752ba9f437b1af3988f2a7501b",
"b1af890a4ec8a1999b89b0d70eb0a5083f1438220ff7e9feee1843b88ea54f44",
"efe4dd1ef936a9f048f341291a01c3cb9bd... | 1.615333 |
chembl:1539490 | CC[C@H]1OC(=O)C(C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CN(C)Cc3ccc(-c4cn(CCCCCC(O)=NO)nn4)cc3)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)CC(C)C(=O)C(C)[C@H](O)[C@]1(C)O | 8038cf5613dab6bdf6a4f719a5b7d08c0c123ec49dfdcfe44d4d9a21086f9ca6 | [
"CC[C@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccc(-c4cn(CC(O)=NO)nn4)cc3)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O",
"CC[C@@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)Cc3ccc(-c4cn(CCC(O)=NO)nn4)cc3)[C@H](C)O2)[C@H](C)[C@... | [
"ca38d12cad37bf3d09b31b36ee5307b6e171d5d44c35ff7f7dd8ed53eecb1d7f",
"504c53769ac183c808b61e7565c9f1359d65b7201522300f1cde98162202e919",
"3a80489735070ce686ebb09e25ed33090f246f752ba9f437b1af3988f2a7501b",
"b1af890a4ec8a1999b89b0d70eb0a5083f1438220ff7e9feee1843b88ea54f44",
"efe4dd1ef936a9f048f341291a01c3cb9bd... | 1.614667 |
chembl:1539490 | CC[C@H]1OC(=O)C(C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CN(C)Cc3ccc(-c4cn(CCCCCC(O)=NO)nn4)cc3)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)CC(C)C(=O)C(C)[C@H](O)[C@]1(C)O | 8038cf5613dab6bdf6a4f719a5b7d08c0c123ec49dfdcfe44d4d9a21086f9ca6 | [
"CC[C@@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)CC(C)C(=O)C(C)[C@@H](O)[C@@]1(C)O",
"CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@... | [
"498623d696299aa2ab85dc49335d382e28f6082bf0c75a013d7960dce94c2f0f",
"4e5cba5cdbf5d8562de0f8057c1185342365effc9374b38ebe76399e8d128c24",
"421b9d3bc3a70f2dfe6e944f73e062735315b5137b96f7826abf36ffcc5a5e5d",
"87f484098ac2e73302f388b9dab2dab0f4ddaecafe52123f68ec318c85ba8a50",
"ff0549b2887a295003e30e02fc8562bb3cb... | 1.614667 |
chembl:1539490 | CC[C@@H]1OC(=O)C(C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3-c3cn(CCCCCCC(O)=NO)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O | 0d8e4715f965d5055fd3271ab9a79cfea6c8a5ee6dbcb6de96c94090be7ff233 | [
"CC[C@@H]1OC(=O)C(C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)CC(C)C(=O)C(C)[C@@H](O)[C@@]1(C)O",
"CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCC(O)=NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@... | [
"498623d696299aa2ab85dc49335d382e28f6082bf0c75a013d7960dce94c2f0f",
"4e5cba5cdbf5d8562de0f8057c1185342365effc9374b38ebe76399e8d128c24",
"421b9d3bc3a70f2dfe6e944f73e062735315b5137b96f7826abf36ffcc5a5e5d",
"87f484098ac2e73302f388b9dab2dab0f4ddaecafe52123f68ec318c85ba8a50",
"ff0549b2887a295003e30e02fc8562bb3cb... | 1.609667 |
chembl:1539490 | CC[C@@H]1OC(=O)C(C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3-c3cn(CCCCCCC(O)=NO)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O | 0d8e4715f965d5055fd3271ab9a79cfea6c8a5ee6dbcb6de96c94090be7ff233 | [
"CC[C@@H]1OC(=O)C(C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CN(C)Cc3ccc(-c4cn(CCCC(O)=NO)nn4)cc3)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O",
"CC[C@H]1OC(=O)C(C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C... | [
"0158d243ef85d38411c78b509a27acd658fe9273452fd694cdf28013713e3775",
"052a4858be497e065842949bc1ca991a805f8869878bd4d878dd75d4c911e2bd",
"206e00554d99c498695d2fe3ceb33893d3c90eb64cf3f5ac68b2e9d32ad50967",
"47bb2ee224c035adbc158ce5998ad45de7a31602b06d1f0c749da4c25da2d3b8",
"8224ce29eefcc60d1963af770828997c19d... | 1.609667 |
chembl:1556022 | COc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1 | 74f72e404ba122a705acd9a069cdac8dcf3c6aa4cc0f8b5e45871c9ab8a521ff | [
"O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1",
"COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1",
"O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1"
] | [
"a84094c1129f016b9c73ecdb14dae19c49dc51292b40316c28e1272d26013471",
"e334d6d685d3908e2ee98f4f9b9c3dcfe39acfd9b8a33764e0f050145d6262b3",
"53471b077ce0f161e9380fbd03889e3aa0cc183021efc4aacfd1074262d95945",
"6461209f9c47e79ea1db8af5f9caff45955a9fde03850f73845b4e3201edb64e",
"c27d604b9bf69da3c2f43500ef2ecd258ef... | 1.708333 |
chembl:1556022 | COc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1 | 74f72e404ba122a705acd9a069cdac8dcf3c6aa4cc0f8b5e45871c9ab8a521ff | [
"O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"CCOc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1"
] | [
"8dab64b26820fea4e434a38fbf9b98fb61d577c46ddc5b27c7818dc554e6ea64",
"d9530a934b22f584305dd254a9f828aa301d1e0c05df15aca56681bb5d16781c",
"206798a4b15d21d911eae54e59c309c1f94191238df5ec5f39be949b7e683b0d",
"bdedc75ccdc2d0dd96c8d039e938d6e4a3ffdca8f7ec9b0b12d6aece3a8329b4",
"f819fcb0a9a83b6c4fb6ee6564a65fd45ee... | 1.708333 |
chembl:1556022 | O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1 | 4b8bd49f136ed827f4a61ff0b747995f6a0c5d75a740ab2bf039f54019b92b71 | [
"O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"CCOc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1"
] | [
"8dab64b26820fea4e434a38fbf9b98fb61d577c46ddc5b27c7818dc554e6ea64",
"d9530a934b22f584305dd254a9f828aa301d1e0c05df15aca56681bb5d16781c",
"206798a4b15d21d911eae54e59c309c1f94191238df5ec5f39be949b7e683b0d",
"bdedc75ccdc2d0dd96c8d039e938d6e4a3ffdca8f7ec9b0b12d6aece3a8329b4",
"f819fcb0a9a83b6c4fb6ee6564a65fd45ee... | 1.708333 |
chembl:1556022 | O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1 | 4b8bd49f136ed827f4a61ff0b747995f6a0c5d75a740ab2bf039f54019b92b71 | [
"Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C",
"O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccccc2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"N#Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2... | [
"3a2d656480b6a226a215cfc5b52a9218013468a9d59908118d3226e790b85372",
"6b4cde7216a2bf1a294bdf5947af74bda629f92ff2ef5a2557d704157dca9dc5",
"5e36f749f8b4e61b4c7b0b43611edaff81fb8b1fa2549f662a2a594212f9a9ec",
"10d01ac834ca0d24522f1fa3e9d68a727dbb99677e0d4787c262e4bb53b3a734",
"5dd198bbc11c839c5aa9ec70384940d58e1... | 1.708333 |
chembl:1556022 | CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 | 4a5dce1a0b99472f4ffbfcf03ecdbcb1413ab509849f787538486de4c3a446a9 | [
"Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C",
"O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccccc2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"N#Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2... | [
"3a2d656480b6a226a215cfc5b52a9218013468a9d59908118d3226e790b85372",
"6b4cde7216a2bf1a294bdf5947af74bda629f92ff2ef5a2557d704157dca9dc5",
"5e36f749f8b4e61b4c7b0b43611edaff81fb8b1fa2549f662a2a594212f9a9ec",
"10d01ac834ca0d24522f1fa3e9d68a727dbb99677e0d4787c262e4bb53b3a734",
"5dd198bbc11c839c5aa9ec70384940d58e1... | 1.699 |
chembl:1556022 | CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 | 4a5dce1a0b99472f4ffbfcf03ecdbcb1413ab509849f787538486de4c3a446a9 | [
"O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"COc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1",
"O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1",
"COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1"
] | [
"d344c0230d5ce11b287136992ccaff844a8d3eaaed4a3ee85f670158f66f8da6",
"40e0c8ad674909261861a12e1a1e05d57907d2ea8f5e2e153ad4a72c924e822a",
"4c1681dbc2ef84644255a396294386e56b3f0ac22acadb6dea1def518f4d1b64",
"a84094c1129f016b9c73ecdb14dae19c49dc51292b40316c28e1272d26013471",
"e334d6d685d3908e2ee98f4f9b9c3dcfe39... | 1.699 |
chembl:1556022 | O=C(NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1 | f03f8111fe685de73406f39f78712622c1b2ea8d8f114a5fcef9a59c1f3cde16 | [
"O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"COc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1",
"O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1",
"COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1"
] | [
"d344c0230d5ce11b287136992ccaff844a8d3eaaed4a3ee85f670158f66f8da6",
"40e0c8ad674909261861a12e1a1e05d57907d2ea8f5e2e153ad4a72c924e822a",
"4c1681dbc2ef84644255a396294386e56b3f0ac22acadb6dea1def518f4d1b64",
"a84094c1129f016b9c73ecdb14dae19c49dc51292b40316c28e1272d26013471",
"e334d6d685d3908e2ee98f4f9b9c3dcfe39... | 1.697 |
chembl:1556022 | O=C(NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1 | f03f8111fe685de73406f39f78712622c1b2ea8d8f114a5fcef9a59c1f3cde16 | [
"O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ncccn2)CC1)c1ccncc1"
] | [
"c27d604b9bf69da3c2f43500ef2ecd258ef4b55987479351c557418044c7eb99",
"fc12f2b314d64fce652a6e7ee326c9e7602c3522b657dca9864e34d2220445f5",
"3a4f69273e06f685a84d58fc738b377484e9c08085ea94bb6acce70bc3449e51",
"8dab64b26820fea4e434a38fbf9b98fb61d577c46ddc5b27c7818dc554e6ea64",
"d9530a934b22f584305dd254a9f828aa301... | 1.697 |
chembl:1556022 | Cc1cccc(N2CCN(CCNC(=O)c3ccncc3)CC2)c1C | acfa7d9f07883c8f7c4d18d8971592a8af995bbcbafde394b386f4dee6a31978 | [
"O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ncccn2)CC1)c1ccncc1"
] | [
"c27d604b9bf69da3c2f43500ef2ecd258ef4b55987479351c557418044c7eb99",
"fc12f2b314d64fce652a6e7ee326c9e7602c3522b657dca9864e34d2220445f5",
"3a4f69273e06f685a84d58fc738b377484e9c08085ea94bb6acce70bc3449e51",
"8dab64b26820fea4e434a38fbf9b98fb61d577c46ddc5b27c7818dc554e6ea64",
"d9530a934b22f584305dd254a9f828aa301... | 1.696667 |
chembl:1556022 | Cc1cccc(N2CCN(CCNC(=O)c3ccncc3)CC2)c1C | acfa7d9f07883c8f7c4d18d8971592a8af995bbcbafde394b386f4dee6a31978 | [
"Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"CCOc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C",
"O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccccc2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1"
] | [
"f819fcb0a9a83b6c4fb6ee6564a65fd45eef7158c2eacb9d6c19503b7d6351bf",
"137fb9371bac2e56feea82777887754e8256101ad0b726a7a8aa247fcad71e22",
"bddf75de9dd479d8a2ecb26c290834b4769dc8a7460bbe3d2b2c611bc5cc5d0b",
"3a2d656480b6a226a215cfc5b52a9218013468a9d59908118d3226e790b85372",
"6b4cde7216a2bf1a294bdf5947af74bda62... | 1.696667 |
chembl:1556022 | CCOc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1 | 3546a0ef26a5680bfb4d2b07756aab2e702ec1a8dd7150c127f7140ebebfd855 | [
"Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"CCOc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C",
"O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccccc2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1"
] | [
"f819fcb0a9a83b6c4fb6ee6564a65fd45eef7158c2eacb9d6c19503b7d6351bf",
"137fb9371bac2e56feea82777887754e8256101ad0b726a7a8aa247fcad71e22",
"bddf75de9dd479d8a2ecb26c290834b4769dc8a7460bbe3d2b2c611bc5cc5d0b",
"3a2d656480b6a226a215cfc5b52a9218013468a9d59908118d3226e790b85372",
"6b4cde7216a2bf1a294bdf5947af74bda62... | 1.684667 |
chembl:1556022 | CCOc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1 | 3546a0ef26a5680bfb4d2b07756aab2e702ec1a8dd7150c127f7140ebebfd855 | [
"O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"N#Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"COc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1",
"O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1"... | [
"5dd198bbc11c839c5aa9ec70384940d58e1171d09710b8d3dfd12ab4c12b471d",
"e8410e43d0a1f282bf0c90398abcb9f861888fafc011f6d85758a468a64fb05d",
"9f23ddd867896072a5a08b0efe961e21c5b18cc7c0cd94c081ce7c08614f86ad",
"d344c0230d5ce11b287136992ccaff844a8d3eaaed4a3ee85f670158f66f8da6",
"40e0c8ad674909261861a12e1a1e05d5790... | 1.684667 |
chembl:1556022 | O=C(NCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1 | d1caec93bd9bd95b3d7fd7695edfd979e851e119439ab3843e974dfe4dfc461d | [
"O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"N#Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"COc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1",
"O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1"... | [
"5dd198bbc11c839c5aa9ec70384940d58e1171d09710b8d3dfd12ab4c12b471d",
"e8410e43d0a1f282bf0c90398abcb9f861888fafc011f6d85758a468a64fb05d",
"9f23ddd867896072a5a08b0efe961e21c5b18cc7c0cd94c081ce7c08614f86ad",
"d344c0230d5ce11b287136992ccaff844a8d3eaaed4a3ee85f670158f66f8da6",
"40e0c8ad674909261861a12e1a1e05d5790... | 1.680667 |
chembl:1556022 | O=C(NCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1 | d1caec93bd9bd95b3d7fd7695edfd979e851e119439ab3843e974dfe4dfc461d | [
"O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1",
"COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1",
"O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1"
] | [
"e334d6d685d3908e2ee98f4f9b9c3dcfe39acfd9b8a33764e0f050145d6262b3",
"53471b077ce0f161e9380fbd03889e3aa0cc183021efc4aacfd1074262d95945",
"6461209f9c47e79ea1db8af5f9caff45955a9fde03850f73845b4e3201edb64e",
"c27d604b9bf69da3c2f43500ef2ecd258ef4b55987479351c557418044c7eb99",
"fc12f2b314d64fce652a6e7ee326c9e7602... | 1.680667 |
chembl:1556022 | O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccncc1 | 9cd16340f0cf7770b36fb6da25ab501984939ff624c6e4f6dc7d2d7b62f92daa | [
"O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1",
"COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1",
"O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1"
] | [
"e334d6d685d3908e2ee98f4f9b9c3dcfe39acfd9b8a33764e0f050145d6262b3",
"53471b077ce0f161e9380fbd03889e3aa0cc183021efc4aacfd1074262d95945",
"6461209f9c47e79ea1db8af5f9caff45955a9fde03850f73845b4e3201edb64e",
"c27d604b9bf69da3c2f43500ef2ecd258ef4b55987479351c557418044c7eb99",
"fc12f2b314d64fce652a6e7ee326c9e7602... | 1.664 |
chembl:1556022 | O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccncc1 | 9cd16340f0cf7770b36fb6da25ab501984939ff624c6e4f6dc7d2d7b62f92daa | [
"O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"CCOc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C"
] | [
"d9530a934b22f584305dd254a9f828aa301d1e0c05df15aca56681bb5d16781c",
"206798a4b15d21d911eae54e59c309c1f94191238df5ec5f39be949b7e683b0d",
"bdedc75ccdc2d0dd96c8d039e938d6e4a3ffdca8f7ec9b0b12d6aece3a8329b4",
"f819fcb0a9a83b6c4fb6ee6564a65fd45eef7158c2eacb9d6c19503b7d6351bf",
"137fb9371bac2e56feea82777887754e825... | 1.664 |
chembl:1556022 | O=C(NCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1 | ed0d60cb1afad089ed8ad78d6157e881ab6f81b95b35b2b1289ffb3e34ba87aa | [
"O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"CCOc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C"
] | [
"d9530a934b22f584305dd254a9f828aa301d1e0c05df15aca56681bb5d16781c",
"206798a4b15d21d911eae54e59c309c1f94191238df5ec5f39be949b7e683b0d",
"bdedc75ccdc2d0dd96c8d039e938d6e4a3ffdca8f7ec9b0b12d6aece3a8329b4",
"f819fcb0a9a83b6c4fb6ee6564a65fd45eef7158c2eacb9d6c19503b7d6351bf",
"137fb9371bac2e56feea82777887754e825... | 1.659667 |
chembl:1556022 | O=C(NCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1 | ed0d60cb1afad089ed8ad78d6157e881ab6f81b95b35b2b1289ffb3e34ba87aa | [
"O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccccc2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"N#Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccn... | [
"6b4cde7216a2bf1a294bdf5947af74bda629f92ff2ef5a2557d704157dca9dc5",
"5e36f749f8b4e61b4c7b0b43611edaff81fb8b1fa2549f662a2a594212f9a9ec",
"10d01ac834ca0d24522f1fa3e9d68a727dbb99677e0d4787c262e4bb53b3a734",
"5dd198bbc11c839c5aa9ec70384940d58e1171d09710b8d3dfd12ab4c12b471d",
"e8410e43d0a1f282bf0c90398abcb9f8618... | 1.659667 |
chembl:1556022 | O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccncc1 | f2a718668fce4da1a3ee23cb8632b6c0296358ddf32855b83c93389d837c1551 | [
"O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccccc2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"N#Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccn... | [
"6b4cde7216a2bf1a294bdf5947af74bda629f92ff2ef5a2557d704157dca9dc5",
"5e36f749f8b4e61b4c7b0b43611edaff81fb8b1fa2549f662a2a594212f9a9ec",
"10d01ac834ca0d24522f1fa3e9d68a727dbb99677e0d4787c262e4bb53b3a734",
"5dd198bbc11c839c5aa9ec70384940d58e1171d09710b8d3dfd12ab4c12b471d",
"e8410e43d0a1f282bf0c90398abcb9f8618... | 1.659333 |
chembl:1556022 | O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccncc1 | f2a718668fce4da1a3ee23cb8632b6c0296358ddf32855b83c93389d837c1551 | [
"COc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1",
"O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1",
"COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1",
"O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1"
] | [
"40e0c8ad674909261861a12e1a1e05d57907d2ea8f5e2e153ad4a72c924e822a",
"4c1681dbc2ef84644255a396294386e56b3f0ac22acadb6dea1def518f4d1b64",
"a84094c1129f016b9c73ecdb14dae19c49dc51292b40316c28e1272d26013471",
"e334d6d685d3908e2ee98f4f9b9c3dcfe39acfd9b8a33764e0f050145d6262b3",
"53471b077ce0f161e9380fbd03889e3aa0c... | 1.659333 |
chembl:1556022 | O=C(NCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1 | 04c06eaedae3dc89b4f63940875710f251c5641065886bd1174322096a985dee | [
"COc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1",
"O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1",
"COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1",
"O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1"
] | [
"40e0c8ad674909261861a12e1a1e05d57907d2ea8f5e2e153ad4a72c924e822a",
"4c1681dbc2ef84644255a396294386e56b3f0ac22acadb6dea1def518f4d1b64",
"a84094c1129f016b9c73ecdb14dae19c49dc51292b40316c28e1272d26013471",
"e334d6d685d3908e2ee98f4f9b9c3dcfe39acfd9b8a33764e0f050145d6262b3",
"53471b077ce0f161e9380fbd03889e3aa0c... | 1.650333 |
chembl:1556022 | O=C(NCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1 | 04c06eaedae3dc89b4f63940875710f251c5641065886bd1174322096a985dee | [
"O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1"
] | [
"fc12f2b314d64fce652a6e7ee326c9e7602c3522b657dca9864e34d2220445f5",
"3a4f69273e06f685a84d58fc738b377484e9c08085ea94bb6acce70bc3449e51",
"8dab64b26820fea4e434a38fbf9b98fb61d577c46ddc5b27c7818dc554e6ea64",
"d9530a934b22f584305dd254a9f828aa301d1e0c05df15aca56681bb5d16781c",
"206798a4b15d21d911eae54e59c309c1f94... | 1.650333 |
chembl:1556022 | O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccncc1 | 894902baff614f0dccf0d53d3a6cf377360796b7b43e46d2ab61cc12fbd3b493 | [
"O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1"
] | [
"fc12f2b314d64fce652a6e7ee326c9e7602c3522b657dca9864e34d2220445f5",
"3a4f69273e06f685a84d58fc738b377484e9c08085ea94bb6acce70bc3449e51",
"8dab64b26820fea4e434a38fbf9b98fb61d577c46ddc5b27c7818dc554e6ea64",
"d9530a934b22f584305dd254a9f828aa301d1e0c05df15aca56681bb5d16781c",
"206798a4b15d21d911eae54e59c309c1f94... | 1.641667 |
chembl:1556022 | O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccncc1 | 894902baff614f0dccf0d53d3a6cf377360796b7b43e46d2ab61cc12fbd3b493 | [
"CCOc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C",
"O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccccc2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cc... | [
"137fb9371bac2e56feea82777887754e8256101ad0b726a7a8aa247fcad71e22",
"bddf75de9dd479d8a2ecb26c290834b4769dc8a7460bbe3d2b2c611bc5cc5d0b",
"3a2d656480b6a226a215cfc5b52a9218013468a9d59908118d3226e790b85372",
"6b4cde7216a2bf1a294bdf5947af74bda629f92ff2ef5a2557d704157dca9dc5",
"5e36f749f8b4e61b4c7b0b43611edaff81f... | 1.641667 |
chembl:1556022 | N#Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1 | 20ae697b55453f83afd1c42b5d3ea8ec6a68556e2488aef7453c5166b7000ce9 | [
"CCOc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C",
"O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccccc2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cc... | [
"137fb9371bac2e56feea82777887754e8256101ad0b726a7a8aa247fcad71e22",
"bddf75de9dd479d8a2ecb26c290834b4769dc8a7460bbe3d2b2c611bc5cc5d0b",
"3a2d656480b6a226a215cfc5b52a9218013468a9d59908118d3226e790b85372",
"6b4cde7216a2bf1a294bdf5947af74bda629f92ff2ef5a2557d704157dca9dc5",
"5e36f749f8b4e61b4c7b0b43611edaff81f... | 1.632333 |
chembl:1556022 | N#Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1 | 20ae697b55453f83afd1c42b5d3ea8ec6a68556e2488aef7453c5166b7000ce9 | [
"O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"N#Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"COc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1",
"O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1"
] | [
"e8410e43d0a1f282bf0c90398abcb9f861888fafc011f6d85758a468a64fb05d",
"9f23ddd867896072a5a08b0efe961e21c5b18cc7c0cd94c081ce7c08614f86ad",
"d344c0230d5ce11b287136992ccaff844a8d3eaaed4a3ee85f670158f66f8da6",
"40e0c8ad674909261861a12e1a1e05d57907d2ea8f5e2e153ad4a72c924e822a",
"4c1681dbc2ef84644255a396294386e56b3... | 1.632333 |
chembl:1556022 | O=C(NCCN1CCN(C(=O)c2ccco2)CC1)c1ccncc1 | 63d64e9e0dae7de1acd0182ee2da903bc91e1b85ad572971c06ac674d490bb83 | [
"O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"N#Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"COc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1",
"O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1"
] | [
"e8410e43d0a1f282bf0c90398abcb9f861888fafc011f6d85758a468a64fb05d",
"9f23ddd867896072a5a08b0efe961e21c5b18cc7c0cd94c081ce7c08614f86ad",
"d344c0230d5ce11b287136992ccaff844a8d3eaaed4a3ee85f670158f66f8da6",
"40e0c8ad674909261861a12e1a1e05d57907d2ea8f5e2e153ad4a72c924e822a",
"4c1681dbc2ef84644255a396294386e56b3... | 1.624333 |
chembl:1556022 | O=C(NCCN1CCN(C(=O)c2ccco2)CC1)c1ccncc1 | 63d64e9e0dae7de1acd0182ee2da903bc91e1b85ad572971c06ac674d490bb83 | [
"O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1",
"COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1",
"O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1"
] | [
"53471b077ce0f161e9380fbd03889e3aa0cc183021efc4aacfd1074262d95945",
"6461209f9c47e79ea1db8af5f9caff45955a9fde03850f73845b4e3201edb64e",
"c27d604b9bf69da3c2f43500ef2ecd258ef4b55987479351c557418044c7eb99",
"fc12f2b314d64fce652a6e7ee326c9e7602c3522b657dca9864e34d2220445f5",
"3a4f69273e06f685a84d58fc738b377484e... | 1.624333 |
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