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:1301694 | O=C(CSc1ccc(-c2ccccn2)nn1)Nc1nccs1 | 2dcec23431e27332e769f5a36127ad8756489ff71d0e54f3ba1313de952f6ee6 | [
"CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1",
"Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)o1",
"CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC1",
"CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(S(=O)(=... | [
"19a994d702864511e415bbed1ffbe7952af7d271f7a7a5aeb9aa1b8cb5f4c870",
"d850932c56fb4049f137dca0aa890c3663f14433bbe37a1b5bcb7bf1b2e66311",
"90d75c8b8bbd166dcb91430decf96cc866c10827c485b4306dac4cabb74cc3d2",
"12b7513b7e1f6ca34fbecbc73f931a2b3b040fa21e36699fbaf979b0fadf037c",
"9a3108448088cf6fb91b0f79174351e528b... | 1.552667 |
chembl:1301694 | O=C(CSc1ccc(-c2ccccn2)nn1)Nc1nccs1 | 2dcec23431e27332e769f5a36127ad8756489ff71d0e54f3ba1313de952f6ee6 | [
"O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4)o3)cc2)CC1",
"Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3... | [
"bc2da7b57010af497647fe2dba855e67ed86b668853af2cebdee502054806f64",
"b9df94c6d291c0fb3cae7e50cb382fba1443e8f462a840612f820e2d345d7578",
"3ca5a3aa250d466af55b243140b47c24267da9c99e1b187b8899c350570a8b61",
"cf0acbf5f287b43eb0808fe2fe92b4f478b96fba85852f94ddaad663dd250b6b",
"0c85b102a2cbf59ec7c71a6f5dc32b17777... | 1.552667 |
chembl:1301694 | O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | c965c9e5821236f624669d88d1f49e74e0b66fa1a9ad1260bc22cf995477510b | [
"O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4)o3)cc2)CC1",
"Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3... | [
"bc2da7b57010af497647fe2dba855e67ed86b668853af2cebdee502054806f64",
"b9df94c6d291c0fb3cae7e50cb382fba1443e8f462a840612f820e2d345d7578",
"3ca5a3aa250d466af55b243140b47c24267da9c99e1b187b8899c350570a8b61",
"cf0acbf5f287b43eb0808fe2fe92b4f478b96fba85852f94ddaad663dd250b6b",
"0c85b102a2cbf59ec7c71a6f5dc32b17777... | 1.549 |
chembl:1301694 | O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | c965c9e5821236f624669d88d1f49e74e0b66fa1a9ad1260bc22cf995477510b | [
"COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)CC1",
"CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1",
"Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)o1",
"CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-... | [
"69115e821d4f6c0087d3eed3c784ec99b5326ed84ae0f93f5af7da7bd1da7a19",
"4d84d57d9edb22d3e4c2bfa206dc2ada20409c37365084c2b17d664a211affc0",
"19a994d702864511e415bbed1ffbe7952af7d271f7a7a5aeb9aa1b8cb5f4c870",
"d850932c56fb4049f137dca0aa890c3663f14433bbe37a1b5bcb7bf1b2e66311",
"90d75c8b8bbd166dcb91430decf96cc866c... | 1.549 |
chembl:1301694 | CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O | 321401b8bb673424a108df8f17bbb5ef248075d5c849bfcaaca6fbaa3ca57d4f | [
"COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)CC1",
"CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1",
"Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)o1",
"CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-... | [
"69115e821d4f6c0087d3eed3c784ec99b5326ed84ae0f93f5af7da7bd1da7a19",
"4d84d57d9edb22d3e4c2bfa206dc2ada20409c37365084c2b17d664a211affc0",
"19a994d702864511e415bbed1ffbe7952af7d271f7a7a5aeb9aa1b8cb5f4c870",
"d850932c56fb4049f137dca0aa890c3663f14433bbe37a1b5bcb7bf1b2e66311",
"90d75c8b8bbd166dcb91430decf96cc866c... | 1.544667 |
chembl:1301694 | CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O | 321401b8bb673424a108df8f17bbb5ef248075d5c849bfcaaca6fbaa3ca57d4f | [
"O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)CC1",
"O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C... | [
"6e159b697631ef387060d6d8e7d3b66087e9ae8bfe44ec027bb91c3c68c4ab81",
"beaf33f3aca7c482ac5fb8fe26f38029f07484d3e7ffca8f1577323f7f45450f",
"bc2da7b57010af497647fe2dba855e67ed86b668853af2cebdee502054806f64",
"b9df94c6d291c0fb3cae7e50cb382fba1443e8f462a840612f820e2d345d7578",
"3ca5a3aa250d466af55b243140b47c24267... | 1.544667 |
chembl:1301694 | COC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1 | eaddb2745c3f30220d9242f5d78d0e355b41697b8eca8fdf70d9c15cbba4f9b7 | [
"O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)CC1",
"O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C... | [
"6e159b697631ef387060d6d8e7d3b66087e9ae8bfe44ec027bb91c3c68c4ab81",
"beaf33f3aca7c482ac5fb8fe26f38029f07484d3e7ffca8f1577323f7f45450f",
"bc2da7b57010af497647fe2dba855e67ed86b668853af2cebdee502054806f64",
"b9df94c6d291c0fb3cae7e50cb382fba1443e8f462a840612f820e2d345d7578",
"3ca5a3aa250d466af55b243140b47c24267... | 1.54 |
chembl:1301694 | COC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1 | eaddb2745c3f30220d9242f5d78d0e355b41697b8eca8fdf70d9c15cbba4f9b7 | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)o3)cc2)CC1",
"O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)CC1",
"CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1",
"Cc1ccc(C(=O)Nc2nc(-c3c... | [
"ee3da5c814b8da7b970f8234e01253a03b4ee11ca3906367578feef1f6d8edd7",
"13bc0454348f8add86998f1dea2f5cd12a745f3fa1021a0bdb66793bc5458cc3",
"69115e821d4f6c0087d3eed3c784ec99b5326ed84ae0f93f5af7da7bd1da7a19",
"4d84d57d9edb22d3e4c2bfa206dc2ada20409c37365084c2b17d664a211affc0",
"19a994d702864511e415bbed1ffbe7952af... | 1.54 |
chembl:1301694 | Nc1nc(-c2ccccn2)nc(N)c1Cc1ccc(Cl)cc1Cl | 5d7237b9389cfb9279e01704bc4cfffae787c52ca2135df335dadc3af3037a8c | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)o3)cc2)CC1",
"O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)CC1",
"CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1",
"Cc1ccc(C(=O)Nc2nc(-c3c... | [
"ee3da5c814b8da7b970f8234e01253a03b4ee11ca3906367578feef1f6d8edd7",
"13bc0454348f8add86998f1dea2f5cd12a745f3fa1021a0bdb66793bc5458cc3",
"69115e821d4f6c0087d3eed3c784ec99b5326ed84ae0f93f5af7da7bd1da7a19",
"4d84d57d9edb22d3e4c2bfa206dc2ada20409c37365084c2b17d664a211affc0",
"19a994d702864511e415bbed1ffbe7952af... | 1.539667 |
chembl:1301694 | Nc1nc(-c2ccccn2)nc(N)c1Cc1ccc(Cl)cc1Cl | 5d7237b9389cfb9279e01704bc4cfffae787c52ca2135df335dadc3af3037a8c | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC1",
"CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)CC1",
"O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"CC1CCN(S(=O)(=O)c2c... | [
"12b7513b7e1f6ca34fbecbc73f931a2b3b040fa21e36699fbaf979b0fadf037c",
"9a3108448088cf6fb91b0f79174351e528be0d94c8757ff1c4f81bd23a5c668c",
"6e159b697631ef387060d6d8e7d3b66087e9ae8bfe44ec027bb91c3c68c4ab81",
"beaf33f3aca7c482ac5fb8fe26f38029f07484d3e7ffca8f1577323f7f45450f",
"bc2da7b57010af497647fe2dba855e67ed8... | 1.539667 |
chembl:1301694 | CC(C)CC(=O)NC(c1cccs1)c1ccc2cccnc2c1O | 55a192d687e93ad3a9f12a293087db8b734e3f5179c50d4bd48a3e75c25a3e14 | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC1",
"CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)CC1",
"O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"CC1CCN(S(=O)(=O)c2c... | [
"12b7513b7e1f6ca34fbecbc73f931a2b3b040fa21e36699fbaf979b0fadf037c",
"9a3108448088cf6fb91b0f79174351e528be0d94c8757ff1c4f81bd23a5c668c",
"6e159b697631ef387060d6d8e7d3b66087e9ae8bfe44ec027bb91c3c68c4ab81",
"beaf33f3aca7c482ac5fb8fe26f38029f07484d3e7ffca8f1577323f7f45450f",
"bc2da7b57010af497647fe2dba855e67ed8... | 1.536667 |
chembl:1301694 | CC(C)CC(=O)NC(c1cccs1)c1ccc2cccnc2c1O | 55a192d687e93ad3a9f12a293087db8b734e3f5179c50d4bd48a3e75c25a3e14 | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4)o3)cc2)CC1",
"Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)o3)cc2)CC1",
"O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O... | [
"cf0acbf5f287b43eb0808fe2fe92b4f478b96fba85852f94ddaad663dd250b6b",
"0c85b102a2cbf59ec7c71a6f5dc32b177777bb066b88c621dd1d4f19822aa03b",
"ee3da5c814b8da7b970f8234e01253a03b4ee11ca3906367578feef1f6d8edd7",
"13bc0454348f8add86998f1dea2f5cd12a745f3fa1021a0bdb66793bc5458cc3",
"69115e821d4f6c0087d3eed3c784ec99b53... | 1.536667 |
chembl:1301694 | O=C(Nc1nc(-c2ccccn2)cs1)c1ccco1 | a4fc4f9da056e8d73ba1d32aa7794f70d5f83bfb41ba1efc6a8edd95b6ce5934 | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4)o3)cc2)CC1",
"Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)o3)cc2)CC1",
"O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O... | [
"cf0acbf5f287b43eb0808fe2fe92b4f478b96fba85852f94ddaad663dd250b6b",
"0c85b102a2cbf59ec7c71a6f5dc32b177777bb066b88c621dd1d4f19822aa03b",
"ee3da5c814b8da7b970f8234e01253a03b4ee11ca3906367578feef1f6d8edd7",
"13bc0454348f8add86998f1dea2f5cd12a745f3fa1021a0bdb66793bc5458cc3",
"69115e821d4f6c0087d3eed3c784ec99b53... | 1.536333 |
chembl:1301694 | O=C(Nc1nc(-c2ccccn2)cs1)c1ccco1 | a4fc4f9da056e8d73ba1d32aa7794f70d5f83bfb41ba1efc6a8edd95b6ce5934 | [
"Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)o1",
"CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC1",
"CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-... | [
"d850932c56fb4049f137dca0aa890c3663f14433bbe37a1b5bcb7bf1b2e66311",
"90d75c8b8bbd166dcb91430decf96cc866c10827c485b4306dac4cabb74cc3d2",
"12b7513b7e1f6ca34fbecbc73f931a2b3b040fa21e36699fbaf979b0fadf037c",
"9a3108448088cf6fb91b0f79174351e528be0d94c8757ff1c4f81bd23a5c668c",
"6e159b697631ef387060d6d8e7d3b66087e... | 1.536333 |
chembl:1301694 | Cc1cccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)c1C | 253ae6ddd333a3ef719602918724d2d00655e57cb0f8f13806a2ff9e4162ca8b | [
"Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)o1",
"CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC1",
"CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-... | [
"d850932c56fb4049f137dca0aa890c3663f14433bbe37a1b5bcb7bf1b2e66311",
"90d75c8b8bbd166dcb91430decf96cc866c10827c485b4306dac4cabb74cc3d2",
"12b7513b7e1f6ca34fbecbc73f931a2b3b040fa21e36699fbaf979b0fadf037c",
"9a3108448088cf6fb91b0f79174351e528be0d94c8757ff1c4f81bd23a5c668c",
"6e159b697631ef387060d6d8e7d3b66087e... | 1.536333 |
chembl:1301694 | Cc1cccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)c1C | 253ae6ddd333a3ef719602918724d2d00655e57cb0f8f13806a2ff9e4162ca8b | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4)o3)cc2)CC1",
"Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)o3)cc2)CC1",
"O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S... | [
"b9df94c6d291c0fb3cae7e50cb382fba1443e8f462a840612f820e2d345d7578",
"3ca5a3aa250d466af55b243140b47c24267da9c99e1b187b8899c350570a8b61",
"cf0acbf5f287b43eb0808fe2fe92b4f478b96fba85852f94ddaad663dd250b6b",
"0c85b102a2cbf59ec7c71a6f5dc32b177777bb066b88c621dd1d4f19822aa03b",
"ee3da5c814b8da7b970f8234e01253a03b4... | 1.536333 |
chembl:1301694 | Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)o1 | 70697872eff1c7d0f2809aba7a6362b85325ef09ac0c65d1fa00537a656bc28d | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4)o3)cc2)CC1",
"Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)o3)cc2)CC1",
"O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S... | [
"b9df94c6d291c0fb3cae7e50cb382fba1443e8f462a840612f820e2d345d7578",
"3ca5a3aa250d466af55b243140b47c24267da9c99e1b187b8899c350570a8b61",
"cf0acbf5f287b43eb0808fe2fe92b4f478b96fba85852f94ddaad663dd250b6b",
"0c85b102a2cbf59ec7c71a6f5dc32b177777bb066b88c621dd1d4f19822aa03b",
"ee3da5c814b8da7b970f8234e01253a03b4... | 1.536333 |
chembl:1301694 | Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)o1 | 70697872eff1c7d0f2809aba7a6362b85325ef09ac0c65d1fa00537a656bc28d | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)CC1",
"CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1",
"Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)o1",
"CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC1",
"CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=C... | [
"4d84d57d9edb22d3e4c2bfa206dc2ada20409c37365084c2b17d664a211affc0",
"19a994d702864511e415bbed1ffbe7952af7d271f7a7a5aeb9aa1b8cb5f4c870",
"d850932c56fb4049f137dca0aa890c3663f14433bbe37a1b5bcb7bf1b2e66311",
"90d75c8b8bbd166dcb91430decf96cc866c10827c485b4306dac4cabb74cc3d2",
"12b7513b7e1f6ca34fbecbc73f931a2b3b0... | 1.536333 |
chembl:1301694 | O=C(CSc1ccc(-c2ccccn2)nn1)Nc1ccccc1 | e6be74a6edff329f02a1042130ce10c440fe6767c7a7758a741856535e3fbde5 | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)CC1",
"CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1",
"Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)o1",
"CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC1",
"CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=C... | [
"4d84d57d9edb22d3e4c2bfa206dc2ada20409c37365084c2b17d664a211affc0",
"19a994d702864511e415bbed1ffbe7952af7d271f7a7a5aeb9aa1b8cb5f4c870",
"d850932c56fb4049f137dca0aa890c3663f14433bbe37a1b5bcb7bf1b2e66311",
"90d75c8b8bbd166dcb91430decf96cc866c10827c485b4306dac4cabb74cc3d2",
"12b7513b7e1f6ca34fbecbc73f931a2b3b0... | 1.535333 |
chembl:1301694 | O=C(CSc1ccc(-c2ccccn2)nn1)Nc1ccccc1 | e6be74a6edff329f02a1042130ce10c440fe6767c7a7758a741856535e3fbde5 | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)CC1",
"O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4)o3)cc2)CC1",
"Cc1nnc(NC(=O)c2ccc(S... | [
"beaf33f3aca7c482ac5fb8fe26f38029f07484d3e7ffca8f1577323f7f45450f",
"bc2da7b57010af497647fe2dba855e67ed86b668853af2cebdee502054806f64",
"b9df94c6d291c0fb3cae7e50cb382fba1443e8f462a840612f820e2d345d7578",
"3ca5a3aa250d466af55b243140b47c24267da9c99e1b187b8899c350570a8b61",
"cf0acbf5f287b43eb0808fe2fe92b4f478b... | 1.535333 |
chembl:1301694 | O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccc(Cl)cc1 | 48101d59b738b6f048e2d20b4bb28e050a66532802812ed1bfabb47fb5808e88 | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)CC1",
"O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4)o3)cc2)CC1",
"Cc1nnc(NC(=O)c2ccc(S... | [
"beaf33f3aca7c482ac5fb8fe26f38029f07484d3e7ffca8f1577323f7f45450f",
"bc2da7b57010af497647fe2dba855e67ed86b668853af2cebdee502054806f64",
"b9df94c6d291c0fb3cae7e50cb382fba1443e8f462a840612f820e2d345d7578",
"3ca5a3aa250d466af55b243140b47c24267da9c99e1b187b8899c350570a8b61",
"cf0acbf5f287b43eb0808fe2fe92b4f478b... | 1.535 |
chembl:1301694 | O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccc(Cl)cc1 | 48101d59b738b6f048e2d20b4bb28e050a66532802812ed1bfabb47fb5808e88 | [
"O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)CC1",
"CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1",
"Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)o1",
"CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=... | [
"13bc0454348f8add86998f1dea2f5cd12a745f3fa1021a0bdb66793bc5458cc3",
"69115e821d4f6c0087d3eed3c784ec99b5326ed84ae0f93f5af7da7bd1da7a19",
"4d84d57d9edb22d3e4c2bfa206dc2ada20409c37365084c2b17d664a211affc0",
"19a994d702864511e415bbed1ffbe7952af7d271f7a7a5aeb9aa1b8cb5f4c870",
"d850932c56fb4049f137dca0aa890c3663f... | 1.535 |
chembl:1301803 | Nc1ccc(-c2ccc3ccccc3n2)cc1 | a9972f4cb6ce427db926613fb42ddce73fc1d834b83b3f38197ff54a2b5241b2 | [
"CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2",
"CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21",
"Oc1c2ccccc2c2c3c(cccc13)N=N2",
"Brc1c(Br)c(Br)c2[nH]cnc2c1Br",
"Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)CCl)cc1",
"O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21",
"OC[C@H]1O[C@@H](c2nc3cc(Cl)c(Cl)cc3... | [
"3bbc92e1cebb6839ff220cdc496eddd7961ffee9de1c42351bc2ccacf1f5a84d",
"b0e54cc44ac4369cbecf869136e8c97e7ee48565e025011a4090213836b43310",
"114336ae49919df2cc61071e6377130c35239f44b78c665e58e0bc93eec6afbe",
"728617fc339c45bc2fd15e8abaf350d3ee07e3ceb34244993254dc66620e0e68",
"ed37a9c517301e87e6a96ffa041c85f4e75... | 1.30454 |
chembl:1301803 | Nc1ccc(-c2ccc3ccccc3n2)cc1 | a9972f4cb6ce427db926613fb42ddce73fc1d834b83b3f38197ff54a2b5241b2 | [
"CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1",
"c1cnc2c(c1)ccc1cccnc12",
"CC1=C(/C=C/C(C)=C/C=C/C(C)=C\\C(=O)O)C(C)(C)CCC1",
"CC(C)NCC(O)COc1cccc2[nH]ccc12",
"O=c1oc(Cl)c(Cl)c2ccccc12",
"COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC",
"C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](... | [
"449c6297fca78b54adcb8db48c7b4bfd4b77712e9427ef9b7243c51209d754b3",
"0de407e41eb32f1ef3602208289cac1540971d9e44db21a5f598de4603dbd81b",
"b07e1ccee63c59f820d85d10a325498351f51f126a6476ac4794e48cb5a12d17",
"3200e21c07d2e884bab5722a11aadfa19d7a13466dbaf6454f0ba48c30ee1e52",
"5f6763be5eaee40d9e497aced876e1b11b3... | 1.30454 |
chembl:1301803 | NNc1nncc2ccccc12 | ff7f2fde5e014e2757b4363e9e43994aa7180d34ab2bd3b818c602cdaa117251 | [
"CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1",
"c1cnc2c(c1)ccc1cccnc12",
"CC1=C(/C=C/C(C)=C/C=C/C(C)=C\\C(=O)O)C(C)(C)CCC1",
"CC(C)NCC(O)COc1cccc2[nH]ccc12",
"O=c1oc(Cl)c(Cl)c2ccccc12",
"COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC",
"C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](... | [
"449c6297fca78b54adcb8db48c7b4bfd4b77712e9427ef9b7243c51209d754b3",
"0de407e41eb32f1ef3602208289cac1540971d9e44db21a5f598de4603dbd81b",
"b07e1ccee63c59f820d85d10a325498351f51f126a6476ac4794e48cb5a12d17",
"3200e21c07d2e884bab5722a11aadfa19d7a13466dbaf6454f0ba48c30ee1e52",
"5f6763be5eaee40d9e497aced876e1b11b3... | 1.296209 |
chembl:1301803 | NNc1nncc2ccccc12 | ff7f2fde5e014e2757b4363e9e43994aa7180d34ab2bd3b818c602cdaa117251 | [
"O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12",
"CC[C@@H](C)[C@H]1O[C@]2(CC[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2",
"Nc1ncnc2c1c(I)cn2[C@@H]1C[C@H](N)[C@@H](O)[C@H]1O",
"COC(=O)C1=C(... | [
"7cd6dc80c5e00f032a392f87de8fd0f689c1eb5e4ebc1446e0bd0823fe214dfd",
"35cefbf53da11fee2db58d32c2a8285235b1d00d5d006430347d29ba04b2a55f",
"ee21283cdc255a1e1a61b666f0d559b9cf171eb6dbcc88724ec59b7593fded64",
"61a17c80177eff981049382442edfac7cfeda6f0d0ee06bb269ada7d1574baee",
"50d2c89aa143ded1cd32e1a0a33b7f85d28... | 1.296209 |
chembl:1301803 | Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 | c6679ac7293c09dd37d7100bcf8226c8842ba68a534a51a379cbca8ab31abf74 | [
"O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12",
"CC[C@@H](C)[C@H]1O[C@]2(CC[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2",
"Nc1ncnc2c1c(I)cn2[C@@H]1C[C@H](N)[C@@H](O)[C@H]1O",
"COC(=O)C1=C(... | [
"7cd6dc80c5e00f032a392f87de8fd0f689c1eb5e4ebc1446e0bd0823fe214dfd",
"35cefbf53da11fee2db58d32c2a8285235b1d00d5d006430347d29ba04b2a55f",
"ee21283cdc255a1e1a61b666f0d559b9cf171eb6dbcc88724ec59b7593fded64",
"61a17c80177eff981049382442edfac7cfeda6f0d0ee06bb269ada7d1574baee",
"50d2c89aa143ded1cd32e1a0a33b7f85d28... | 1.29454 |
chembl:1301803 | Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 | c6679ac7293c09dd37d7100bcf8226c8842ba68a534a51a379cbca8ab31abf74 | [
"CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21",
"O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F",
"CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21",
"CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1",
"N#C/C(=C\\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12",
"C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3",
"CC(=O)SC1C=C... | [
"6bb1c93219ff234b61057b9242b05d292d1aa48bec1a2681f49cd3ef6af21d9c",
"2be7a4a06b73bcd84c7baec1fe48807fd49f2f715ea196c3743dee30f9d3cc43",
"208988e22b9a1096b09c74f0474fa759ae775730616f817a9ca4da5d32143b5e",
"b8e1848ee5af03fa6c5a71f092470172f8639621bd5811cf7b555ed06c8557ce",
"d04fc932b59af07143e8e1eede4ac4cd2af... | 1.29454 |
chembl:1301803 | O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 | c61fb878ec5076a27f4d2e198f07bd180f2ecda71f7575dcfc6cd1764ecd1630 | [
"CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21",
"O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F",
"CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21",
"CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1",
"N#C/C(=C\\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12",
"C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3",
"CC(=O)SC1C=C... | [
"6bb1c93219ff234b61057b9242b05d292d1aa48bec1a2681f49cd3ef6af21d9c",
"2be7a4a06b73bcd84c7baec1fe48807fd49f2f715ea196c3743dee30f9d3cc43",
"208988e22b9a1096b09c74f0474fa759ae775730616f817a9ca4da5d32143b5e",
"b8e1848ee5af03fa6c5a71f092470172f8639621bd5811cf7b555ed06c8557ce",
"d04fc932b59af07143e8e1eede4ac4cd2af... | 1.286208 |
chembl:1301803 | O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 | c61fb878ec5076a27f4d2e198f07bd180f2ecda71f7575dcfc6cd1764ecd1630 | [
"NC(=O)c1cn(Cc2c(F)cccc2F)nn1",
"CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1",
"Cn1ncc(S(=O)(=O)Cc2ccccc2)c(Br)c1=O",
"O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12",
"O=C1/C(=C/c2ccsc2)CC/C1=C\\c1cccs1",
"CC[n+]1c(C=CC=C2N(C)c3ccccc3C2(C)C)sc2ccccc21",
"OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O"
] | [
"d107362c2f05cc0594aff436769aa2672f5b3c754cabb198615bb918145b3f0a",
"87c4bb5c6dbff01eb21e550a75a69b7c6520e264910aaf541b2b3add3ffda93a",
"30bec00f7da6f9a34d5c65fc9bbafd40bd5fdcb421a4ab30c30103b2610d7b0f",
"1bfd413a93d722dcbdbaaf1e12afc939685aafdad98647196de80548614c8b1d",
"289a2f48bb0154edd2e0193edd2550f37ac... | 1.286208 |
chembl:1350774 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 3e82315abfa11772ba639932edd85507a5abbbfe6400481052bf2101f23ea248 | [
"COc1ccccc1N=C(C)C1C(=O)CC(c2ccc(Cl)cc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(Cc2ccccc2)CC1=O",
"CCC(=Nc1ccccc1O)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(c2c(F)cccc2F)CC1=O",
"CCC(=Nc1ccc(O)cc1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(C)(C)CC1=O",
"CCC(=Nc1ccc2c(c1)OCO2)C1C(=O)CC(... | [
"ea3205b9ba3b8c0df56688866bbeb8a4d6492a0ca4bae4e459497a67ac903828",
"abb44c4e9b3b351f714a298d01b0eecc261c6d9703e4088b8c9e019322103579",
"130a0b60ad72b685574d44ee6d78d4f7f5fd3bdaeda478932882bd06cac0c2ae",
"c2c28be71726f6755741a048a987909fb99520b3d9ae56a23179fbf70a00e2b3",
"d48470ed9017fcc7bccea24db48fe015040... | 1.592 |
chembl:1350774 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 3e82315abfa11772ba639932edd85507a5abbbfe6400481052bf2101f23ea248 | [
"CC(=Nc1cccc(F)c1F)C1C(=O)CC(c2ccccc2)CC1=O",
"CCCC(=Nc1ccccc1OC)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1cccc(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1cccc(O)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1ccc(OC)cc1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(C2CCCCC2)CC1=O",
"CCCC(=Nc1ccccc1C)C1C(=O)CC(... | [
"f6e91ef68c7f2cda2cd76094aa6af4f834f507a8b2018ffd9617dd4ef514f547",
"55cad68c31b276908b51e4b20b57244d912ae7b05bc685f92b500fc33a1864fb",
"cf1371ee5ccb9d6c548a81d3e3b7b7c524a9c6d98722ea7d871052820b9ddc6b",
"555531e5e00779bc0b9e6d48670194ba4b1f4497bbeb8c9b5c4b70b671397d0e",
"fec36f96d57765bb47c837ab0d6dadaeeeb... | 1.592 |
chembl:1350774 | COc1ccccc1N=C(C)C1C(=O)CC(c2ccccc2)CC1=O | 02cec088f58c3d9dec6ada2ef7312d00072d39fb814866a85b9500b86d8106fb | [
"CC(=Nc1cccc(F)c1F)C1C(=O)CC(c2ccccc2)CC1=O",
"CCCC(=Nc1ccccc1OC)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1cccc(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1cccc(O)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1ccc(OC)cc1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(C2CCCCC2)CC1=O",
"CCCC(=Nc1ccccc1C)C1C(=O)CC(... | [
"f6e91ef68c7f2cda2cd76094aa6af4f834f507a8b2018ffd9617dd4ef514f547",
"55cad68c31b276908b51e4b20b57244d912ae7b05bc685f92b500fc33a1864fb",
"cf1371ee5ccb9d6c548a81d3e3b7b7c524a9c6d98722ea7d871052820b9ddc6b",
"555531e5e00779bc0b9e6d48670194ba4b1f4497bbeb8c9b5c4b70b671397d0e",
"fec36f96d57765bb47c837ab0d6dadaeeeb... | 1.572333 |
chembl:1350774 | COc1ccccc1N=C(C)C1C(=O)CC(c2ccccc2)CC1=O | 02cec088f58c3d9dec6ada2ef7312d00072d39fb814866a85b9500b86d8106fb | [
"COc1ccccc1N=C(C)C1C(=O)CC(c2c(C)cccc2C)CC1=O",
"CCC(=Nc1cc(OC)c(OC)c(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1ccc(OC)c(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccc(C2CC(=O)C(C(C)=Nc3ccccc3OC)C(=O)C2)cc1",
"COc1ccccc1N=C(C)C1C(=O)CC(c2ccc(Cl)cc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(Cc2ccccc2)CC1=O",
"CCC(=N... | [
"a8fbf3e48fe56c56931c656c65823e087aa1361c7a29b804bba753d721d00f88",
"d9c6cee7742dab9383d7647d05bfa7540c423862b4926270b161ca8f5e27e0a5",
"5b57aeec0bfd6b5ffc986e387815b46f64348bd2882f75dcd277bc9bd2c3d044",
"2ef4dd2c751760fe4d585819bf317a41475a0448b614159f0905008d1c7f9cbe",
"ea3205b9ba3b8c0df56688866bbeb8a4d64... | 1.572333 |
chembl:1350774 | CC(=Nc1ccccc1C)C1C(=O)CC(c2ccccc2)CC1=O | 0b435f6a87932e6030e9d14fd026ff156bd2bdb0976422eb647d2b7beb5b6936 | [
"COc1ccccc1N=C(C)C1C(=O)CC(c2c(C)cccc2C)CC1=O",
"CCC(=Nc1cc(OC)c(OC)c(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1ccc(OC)c(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccc(C2CC(=O)C(C(C)=Nc3ccccc3OC)C(=O)C2)cc1",
"COc1ccccc1N=C(C)C1C(=O)CC(c2ccc(Cl)cc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(Cc2ccccc2)CC1=O",
"CCC(=N... | [
"a8fbf3e48fe56c56931c656c65823e087aa1361c7a29b804bba753d721d00f88",
"d9c6cee7742dab9383d7647d05bfa7540c423862b4926270b161ca8f5e27e0a5",
"5b57aeec0bfd6b5ffc986e387815b46f64348bd2882f75dcd277bc9bd2c3d044",
"2ef4dd2c751760fe4d585819bf317a41475a0448b614159f0905008d1c7f9cbe",
"ea3205b9ba3b8c0df56688866bbeb8a4d64... | 1.558333 |
chembl:1350774 | CC(=Nc1ccccc1C)C1C(=O)CC(c2ccccc2)CC1=O | 0b435f6a87932e6030e9d14fd026ff156bd2bdb0976422eb647d2b7beb5b6936 | [
"COc1ccccc1N=C(C)C1C(=O)CC(c2c(F)cccc2F)CC1=O",
"CCC(=Nc1ccc(O)cc1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(C)(C)CC1=O",
"CCC(=Nc1ccc2c(c1)OCO2)C1C(=O)CC(c2ccccc2)CC1=O",
"CC(=Nc1cccc(F)c1F)C1C(=O)CC(c2ccccc2)CC1=O",
"CCCC(=Nc1ccccc1OC)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1cccc(OC)c1)C1C(=O)C... | [
"c2c28be71726f6755741a048a987909fb99520b3d9ae56a23179fbf70a00e2b3",
"d48470ed9017fcc7bccea24db48fe01504045001d87669dd50031d76fdd6339f",
"d3969e06381e8a18be396d674c95a0bc9f26d8572a359f5988321afe8aee09b8",
"ac09f714979c1d24c7669be5605c280ad646ba80f07e194efb28b6e5359ebc5e",
"f6e91ef68c7f2cda2cd76094aa6af4f834f... | 1.558333 |
chembl:1350774 | COc1cccc(C2CC(=O)C(C(C)=Nc3ccccc3OC)C(=O)C2)c1 | 1aa5d4a0c8c169ad6ddc3fd3e83e5a4c1206330a6a1a1c8f9171f8bccb4e78bf | [
"COc1ccccc1N=C(C)C1C(=O)CC(c2c(F)cccc2F)CC1=O",
"CCC(=Nc1ccc(O)cc1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(C)(C)CC1=O",
"CCC(=Nc1ccc2c(c1)OCO2)C1C(=O)CC(c2ccccc2)CC1=O",
"CC(=Nc1cccc(F)c1F)C1C(=O)CC(c2ccccc2)CC1=O",
"CCCC(=Nc1ccccc1OC)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1cccc(OC)c1)C1C(=O)C... | [
"c2c28be71726f6755741a048a987909fb99520b3d9ae56a23179fbf70a00e2b3",
"d48470ed9017fcc7bccea24db48fe01504045001d87669dd50031d76fdd6339f",
"d3969e06381e8a18be396d674c95a0bc9f26d8572a359f5988321afe8aee09b8",
"ac09f714979c1d24c7669be5605c280ad646ba80f07e194efb28b6e5359ebc5e",
"f6e91ef68c7f2cda2cd76094aa6af4f834f... | 1.554667 |
chembl:1350774 | COc1cccc(C2CC(=O)C(C(C)=Nc3ccccc3OC)C(=O)C2)c1 | 1aa5d4a0c8c169ad6ddc3fd3e83e5a4c1206330a6a1a1c8f9171f8bccb4e78bf | [
"CCC(=Nc1cccc(O)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1ccc(OC)cc1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(C2CCCCC2)CC1=O",
"CCCC(=Nc1ccccc1C)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(c2c(C)cccc2C)CC1=O",
"CCC(=Nc1cc(OC)c(OC)c(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1ccc(OC)c(O... | [
"555531e5e00779bc0b9e6d48670194ba4b1f4497bbeb8c9b5c4b70b671397d0e",
"fec36f96d57765bb47c837ab0d6dadaeeebcc3e37b5a65687bc1df564fd9da20",
"b98f171c91c6c2df1d7366af5e049d19cb48d90337de7cdd2c265298705af6d0",
"11697039e47d6e8fd2374e710538b3086c46587f7c2d798d037ec75d4e31e445",
"a8fbf3e48fe56c56931c656c65823e087aa... | 1.554667 |
chembl:1350774 | COc1ccccc1N=C(C)C1C(=O)CC(c2cccc(C)c2)CC1=O | d850de2f6c233cae68795eb3595f7d0a9f5ab347d0466884ae15c0ef24f840dd | [
"CCC(=Nc1cccc(O)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1ccc(OC)cc1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(C2CCCCC2)CC1=O",
"CCCC(=Nc1ccccc1C)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(c2c(C)cccc2C)CC1=O",
"CCC(=Nc1cc(OC)c(OC)c(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1ccc(OC)c(O... | [
"555531e5e00779bc0b9e6d48670194ba4b1f4497bbeb8c9b5c4b70b671397d0e",
"fec36f96d57765bb47c837ab0d6dadaeeebcc3e37b5a65687bc1df564fd9da20",
"b98f171c91c6c2df1d7366af5e049d19cb48d90337de7cdd2c265298705af6d0",
"11697039e47d6e8fd2374e710538b3086c46587f7c2d798d037ec75d4e31e445",
"a8fbf3e48fe56c56931c656c65823e087aa... | 1.554333 |
chembl:1350774 | COc1ccccc1N=C(C)C1C(=O)CC(c2cccc(C)c2)CC1=O | d850de2f6c233cae68795eb3595f7d0a9f5ab347d0466884ae15c0ef24f840dd | [
"COc1ccc(C2CC(=O)C(C(C)=Nc3ccccc3OC)C(=O)C2)cc1",
"COc1ccccc1N=C(C)C1C(=O)CC(c2ccc(Cl)cc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(Cc2ccccc2)CC1=O",
"CCC(=Nc1ccccc1O)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(c2c(F)cccc2F)CC1=O",
"CCC(=Nc1ccc(O)cc1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O... | [
"2ef4dd2c751760fe4d585819bf317a41475a0448b614159f0905008d1c7f9cbe",
"ea3205b9ba3b8c0df56688866bbeb8a4d6492a0ca4bae4e459497a67ac903828",
"abb44c4e9b3b351f714a298d01b0eecc261c6d9703e4088b8c9e019322103579",
"130a0b60ad72b685574d44ee6d78d4f7f5fd3bdaeda478932882bd06cac0c2ae",
"c2c28be71726f6755741a048a987909fb99... | 1.554333 |
chembl:1350774 | CC(=Nc1ccccc1Cl)C1C(=O)CC(c2ccccc2)CC1=O | a0ec6524224b712b06e46cdf73a9ceeed304ed8425e170c097376e919ac8b796 | [
"COc1ccc(C2CC(=O)C(C(C)=Nc3ccccc3OC)C(=O)C2)cc1",
"COc1ccccc1N=C(C)C1C(=O)CC(c2ccc(Cl)cc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(Cc2ccccc2)CC1=O",
"CCC(=Nc1ccccc1O)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(c2c(F)cccc2F)CC1=O",
"CCC(=Nc1ccc(O)cc1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O... | [
"2ef4dd2c751760fe4d585819bf317a41475a0448b614159f0905008d1c7f9cbe",
"ea3205b9ba3b8c0df56688866bbeb8a4d6492a0ca4bae4e459497a67ac903828",
"abb44c4e9b3b351f714a298d01b0eecc261c6d9703e4088b8c9e019322103579",
"130a0b60ad72b685574d44ee6d78d4f7f5fd3bdaeda478932882bd06cac0c2ae",
"c2c28be71726f6755741a048a987909fb99... | 1.552667 |
chembl:1350774 | CC(=Nc1ccccc1Cl)C1C(=O)CC(c2ccccc2)CC1=O | a0ec6524224b712b06e46cdf73a9ceeed304ed8425e170c097376e919ac8b796 | [
"CCC(=Nc1ccc2c(c1)OCO2)C1C(=O)CC(c2ccccc2)CC1=O",
"CC(=Nc1cccc(F)c1F)C1C(=O)CC(c2ccccc2)CC1=O",
"CCCC(=Nc1ccccc1OC)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1cccc(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1cccc(O)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1ccc(OC)cc1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=... | [
"ac09f714979c1d24c7669be5605c280ad646ba80f07e194efb28b6e5359ebc5e",
"f6e91ef68c7f2cda2cd76094aa6af4f834f507a8b2018ffd9617dd4ef514f547",
"55cad68c31b276908b51e4b20b57244d912ae7b05bc685f92b500fc33a1864fb",
"cf1371ee5ccb9d6c548a81d3e3b7b7c524a9c6d98722ea7d871052820b9ddc6b",
"555531e5e00779bc0b9e6d48670194ba4b1... | 1.552667 |
chembl:1350774 | COc1cccc(C2CC(=O)C(C(C)=Nc3ccccc3C)C(=O)C2)c1 | 00e92a074ed058a6a21fc895b540676c981c695a19068f86b5aea103aeaecad7 | [
"CCC(=Nc1ccc2c(c1)OCO2)C1C(=O)CC(c2ccccc2)CC1=O",
"CC(=Nc1cccc(F)c1F)C1C(=O)CC(c2ccccc2)CC1=O",
"CCCC(=Nc1ccccc1OC)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1cccc(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1cccc(O)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1ccc(OC)cc1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=... | [
"ac09f714979c1d24c7669be5605c280ad646ba80f07e194efb28b6e5359ebc5e",
"f6e91ef68c7f2cda2cd76094aa6af4f834f507a8b2018ffd9617dd4ef514f547",
"55cad68c31b276908b51e4b20b57244d912ae7b05bc685f92b500fc33a1864fb",
"cf1371ee5ccb9d6c548a81d3e3b7b7c524a9c6d98722ea7d871052820b9ddc6b",
"555531e5e00779bc0b9e6d48670194ba4b1... | 1.548 |
chembl:1350774 | COc1cccc(C2CC(=O)C(C(C)=Nc3ccccc3C)C(=O)C2)c1 | 00e92a074ed058a6a21fc895b540676c981c695a19068f86b5aea103aeaecad7 | [
"CCCC(=Nc1ccccc1C)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccccc1N=C(C)C1C(=O)CC(c2c(C)cccc2C)CC1=O",
"CCC(=Nc1cc(OC)c(OC)c(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"CCC(=Nc1ccc(OC)c(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O",
"COc1ccc(C2CC(=O)C(C(C)=Nc3ccccc3OC)C(=O)C2)cc1",
"COc1ccccc1N=C(C)C1C(=O)CC(c2ccc(Cl)cc2)CC1=O",
"COc1cc... | [
"11697039e47d6e8fd2374e710538b3086c46587f7c2d798d037ec75d4e31e445",
"a8fbf3e48fe56c56931c656c65823e087aa1361c7a29b804bba753d721d00f88",
"d9c6cee7742dab9383d7647d05bfa7540c423862b4926270b161ca8f5e27e0a5",
"5b57aeec0bfd6b5ffc986e387815b46f64348bd2882f75dcd277bc9bd2c3d044",
"2ef4dd2c751760fe4d585819bf317a41475... | 1.548 |
chembl:142500 | O=C(OCC#Cc1cccc(O)c1)c1c(O)[nH]c2cc(Cl)ccc2c1=O | 1c477406c944816e6fb42b87a03e2ae7752595f463131f4a517e0fcb9f99361d | [
"CCOC(=O)c1c(O)[nH]c2cc([N+](=O)[O-])ccc2c1=O",
"COC(=O)C1C(=O)Nc2cc(Cl)ccc2S1(=O)=O",
"CS(=O)(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"O=C(OCCc1ccccn1)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc(C(F)(F)... | [
"a24e1ed8f3f95de1940937ca0c89f96332fb32a431cf74a0883641489add6dd7",
"bcf2362db7ad0177133df58ee59b8be1acdb5e508c5c40f640b428c0d284762c",
"010bc68898368f5dabf9cb21f498ce0fe8c5b7bbfedd4f5112d80cda65f8f9c1",
"51815d01e6b43891fdd10f1dc20b00ac93098b1444c46618816f27f282c02eee",
"06b1c76b4c44e7d3a9b82ada0807cb20985... | 1.592333 |
chembl:142500 | O=C(OCC#Cc1cccc(O)c1)c1c(O)[nH]c2cc(Cl)ccc2c1=O | 1c477406c944816e6fb42b87a03e2ae7752595f463131f4a517e0fcb9f99361d | [
"CON(C)C(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc(C#N)ccc2c1=O",
"COC(=O)c1c(O)[nH]c2cc(Cl)ccc12",
"O=C(c1c(O)[nH]c2cc(Cl)ccc2c1=O)C1CCCCC1",
"CCOC(=O)c1c(O)[nH]c2ccc(Cl)cc2c1=O",
"O=C(NCCc1ccc(O)cc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"O=C(CCc1ccccc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O"
] | [
"06dfba40a8ee821bde23047ef1840f3ab99c62ea3da928731d81ba133e9492d9",
"1c865f6ec1071b4cb8b25a9b2de5705bd5c85f510b2bdb8490b30c09b4222628",
"daf7fa9537c5645cef489205c93836161970175824b7eccde390cb20f81deaf4",
"70f009c86034afdf47be67403d62b911d5d2f6663a7f3d1cee37e95cee3f9e52",
"92e578c5540af32da7ee25efec377cca6ec... | 1.592333 |
chembl:142500 | COc1cccc(C#CCOC(=O)c2c(O)[nH]c3cc(Cl)ccc3c2=O)c1 | e07e8eb0a182c77ab53344324525b5be512714926ee9d64de77d1a1839a7fc65 | [
"CON(C)C(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc(C#N)ccc2c1=O",
"COC(=O)c1c(O)[nH]c2cc(Cl)ccc12",
"O=C(c1c(O)[nH]c2cc(Cl)ccc2c1=O)C1CCCCC1",
"CCOC(=O)c1c(O)[nH]c2ccc(Cl)cc2c1=O",
"O=C(NCCc1ccc(O)cc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"O=C(CCc1ccccc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O"
] | [
"06dfba40a8ee821bde23047ef1840f3ab99c62ea3da928731d81ba133e9492d9",
"1c865f6ec1071b4cb8b25a9b2de5705bd5c85f510b2bdb8490b30c09b4222628",
"daf7fa9537c5645cef489205c93836161970175824b7eccde390cb20f81deaf4",
"70f009c86034afdf47be67403d62b911d5d2f6663a7f3d1cee37e95cee3f9e52",
"92e578c5540af32da7ee25efec377cca6ec... | 1.585667 |
chembl:142500 | COc1cccc(C#CCOC(=O)c2c(O)[nH]c3cc(Cl)ccc3c2=O)c1 | e07e8eb0a182c77ab53344324525b5be512714926ee9d64de77d1a1839a7fc65 | [
"O=C(NOCc1ccccc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCCOC(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CN(Cc1ccccc1)C(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"O=C1CS(=O)(=O)c2ccc(Cl)cc2N1",
"CCOC(=O)c1c(O)[nH]c2c(C)cccc2c1=O",
"NC(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cccc(C)c2c1=O"
] | [
"55822668bbdfe68d40976da123d60d54764102ef18bed667841c11b4134e6bd5",
"d106262630641b636b12e28efa93576bd66127c768b59af37ebc0a9b6b828958",
"90cf657659c79e3c6078f7992d808ab57d41f39bb4fc59d530cb20c3cc97b24c",
"a3ea9e34b0f641eae0ed3f99b3b7778b80a9731baf9a130d2ea83fd4e24b7062",
"b2d6c1a65a62252d2997f653b76ca02ec76... | 1.585667 |
chembl:142500 | O=C(c1c(O)[nH]c2cc(Cl)ccc2c1=O)C1CC1 | b8d9e675aeb770c10a225f8a3c43e37626a1d2a424954a1387d63f704bd61bbf | [
"O=C(NOCc1ccccc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCCOC(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CN(Cc1ccccc1)C(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"O=C1CS(=O)(=O)c2ccc(Cl)cc2N1",
"CCOC(=O)c1c(O)[nH]c2c(C)cccc2c1=O",
"NC(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cccc(C)c2c1=O"
] | [
"55822668bbdfe68d40976da123d60d54764102ef18bed667841c11b4134e6bd5",
"d106262630641b636b12e28efa93576bd66127c768b59af37ebc0a9b6b828958",
"90cf657659c79e3c6078f7992d808ab57d41f39bb4fc59d530cb20c3cc97b24c",
"a3ea9e34b0f641eae0ed3f99b3b7778b80a9731baf9a130d2ea83fd4e24b7062",
"b2d6c1a65a62252d2997f653b76ca02ec76... | 1.579333 |
chembl:142500 | O=C(c1c(O)[nH]c2cc(Cl)ccc2c1=O)C1CC1 | b8d9e675aeb770c10a225f8a3c43e37626a1d2a424954a1387d63f704bd61bbf | [
"CCOC(=O)c1c(O)[nH]c2ccccc2c1=O",
"O=c1cc(O)[nH]c2cc(Cl)ccc12",
"O=C(SCCc1ccccc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CC(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)C1Oc2ccc(Cl)cc2NC1=O",
"CCOC(=O)c1c(O)[nH]c2cc([N+](=O)[O-])ccc2c1=O",
"COC(=O)C1C(=O)Nc2cc(Cl)ccc2S1(=O)=O"
] | [
"5a75de959806fb6eef3fab04b577cc05695939652a0af6feb935a28c4bfa39b3",
"20e0dbcc35fc2454e89ead20843a72268b2aa16e3ee9bdb0005980e1b706738e",
"3b690f5c98518379d901466ce9336a49ec3e8a8a9dee2e1141a0c977e1ff2aeb",
"aaa7bbd21bbaa87d770927a88074a3f8c08b1200772319c31cabb4c6ce47d2fb",
"63be3b41cc58abf94a9aba5e3084b8af820... | 1.579333 |
chembl:142500 | O=C(OCCc1c[nH]c2ccccc12)c1c(O)[nH]c2cc(Cl)ccc2c1=O | 9b28b6e6dfdb5a8e81795ac553aa72065374e9656902e3113e2904ccc7ec9129 | [
"CCOC(=O)c1c(O)[nH]c2ccccc2c1=O",
"O=c1cc(O)[nH]c2cc(Cl)ccc12",
"O=C(SCCc1ccccc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CC(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)C1Oc2ccc(Cl)cc2NC1=O",
"CCOC(=O)c1c(O)[nH]c2cc([N+](=O)[O-])ccc2c1=O",
"COC(=O)C1C(=O)Nc2cc(Cl)ccc2S1(=O)=O"
] | [
"5a75de959806fb6eef3fab04b577cc05695939652a0af6feb935a28c4bfa39b3",
"20e0dbcc35fc2454e89ead20843a72268b2aa16e3ee9bdb0005980e1b706738e",
"3b690f5c98518379d901466ce9336a49ec3e8a8a9dee2e1141a0c977e1ff2aeb",
"aaa7bbd21bbaa87d770927a88074a3f8c08b1200772319c31cabb4c6ce47d2fb",
"63be3b41cc58abf94a9aba5e3084b8af820... | 1.579 |
chembl:142500 | O=C(OCCc1c[nH]c2ccccc12)c1c(O)[nH]c2cc(Cl)ccc2c1=O | 9b28b6e6dfdb5a8e81795ac553aa72065374e9656902e3113e2904ccc7ec9129 | [
"CS(=O)(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"O=C(OCCc1ccccn1)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc(C(F)(F)F)ccc2c1=O",
"CON(C)C(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc(C#N)ccc2c... | [
"010bc68898368f5dabf9cb21f498ce0fe8c5b7bbfedd4f5112d80cda65f8f9c1",
"51815d01e6b43891fdd10f1dc20b00ac93098b1444c46618816f27f282c02eee",
"06b1c76b4c44e7d3a9b82ada0807cb209851daff07c4638706a3e86dd91d3a29",
"d25b745c38058198854e6e24352dfe9d91dd040b069d64263baee9cb3f2c2752",
"bb8c281c40f33454295318f349f13cacc54... | 1.579 |
chembl:142500 | O=C(Cc1ccccc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O | 0ac4e9e797b8cbe90bd321d399f40b6ddcc7488bd4c1860c79295069ead6d2db | [
"CS(=O)(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"O=C(OCCc1ccccn1)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc(C(F)(F)F)ccc2c1=O",
"CON(C)C(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCOC(=O)c1c(O)[nH]c2cc(C#N)ccc2c... | [
"010bc68898368f5dabf9cb21f498ce0fe8c5b7bbfedd4f5112d80cda65f8f9c1",
"51815d01e6b43891fdd10f1dc20b00ac93098b1444c46618816f27f282c02eee",
"06b1c76b4c44e7d3a9b82ada0807cb209851daff07c4638706a3e86dd91d3a29",
"d25b745c38058198854e6e24352dfe9d91dd040b069d64263baee9cb3f2c2752",
"bb8c281c40f33454295318f349f13cacc54... | 1.567667 |
chembl:142500 | O=C(Cc1ccccc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O | 0ac4e9e797b8cbe90bd321d399f40b6ddcc7488bd4c1860c79295069ead6d2db | [
"COC(=O)c1c(O)[nH]c2cc(Cl)ccc12",
"O=C(c1c(O)[nH]c2cc(Cl)ccc2c1=O)C1CCCCC1",
"CCOC(=O)c1c(O)[nH]c2ccc(Cl)cc2c1=O",
"O=C(NCCc1ccc(O)cc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"O=C(CCc1ccccc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"O=C(NOCc1ccccc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O",
"CCCOC(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O"
] | [
"daf7fa9537c5645cef489205c93836161970175824b7eccde390cb20f81deaf4",
"70f009c86034afdf47be67403d62b911d5d2f6663a7f3d1cee37e95cee3f9e52",
"92e578c5540af32da7ee25efec377cca6eceabbb209d46d55395fe99b5615562",
"7aca18f32f211a18da3e317c475021b4c60b091257af39b2d7d7764df349eaa6",
"f58b2de8a45c19b2151077426cbf8bf34d1... | 1.567667 |
chembl:1437328 | COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(O)CCC[C@H](C)OC2=O | 0675bb196e49cd222b2481a2e423b0b19d9a620ff72984a89f6c22a183070ba8 | [
"C/C=C/C(=O)NC/C=C/c1cc(OCCCN2CCOCC2)cc(O)c1C(=O)OC(C)C",
"C=CS(=O)(=O)NCCCc1cc(OCCN2CCOCC2)cc(O)c1C(=O)OC(C)C",
"CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C",
"C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C",
"COc1cc(O)c(C(=O)OC(C)C)c(/C=C/CNC(C)=O)c1",
"C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCc1... | [
"8a27d9f67d997e508f09ed4943a19afe29c9471a7ed9def87dac4de7776cc99a",
"d93abf6d22cc0e937771fa9f9653e2553c077e06b63b2fad87051bf5a1c49d0d",
"fb78fcd6efaff6ec66dc84e7101da5e9094fd47c839c21b76087e421fb80d2fa",
"0e442dea18139f28cafae2222be8b7effbed2cf297a089e24be5c9a4d8f052b5",
"65ee911581fce513b7911b42b9595a43391... | 1.673667 |
chembl:1437328 | COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(O)CCC[C@H](C)OC2=O | 0675bb196e49cd222b2481a2e423b0b19d9a620ff72984a89f6c22a183070ba8 | [
"C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C",
"CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C(C)C",
"C=CC(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C",
"C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C",
"C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCC(C)c1ccccc1",
"C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O... | [
"c448061ef0b9f811602d0c3726d74e710036d939ebcc044d8200dc7d07183afb",
"7f0b932fe944c3ce42f853b7f2ce4857d520699bc31bc404795d2a26272b3d01",
"de794e036e9ebe350b15b2b327f911e4a369b26c1944d976ffc519124c700406",
"7e9d42d89b8be408133b3b8c50f48f4fa374593fe09d42466957bbf22bbf6807",
"91cbb7ab84cb1c489581b6646770e955743... | 1.673667 |
chembl:1437328 | CC(C)OC(=O)c1c(O)cc(OCCN2CCOCC2)cc1CCCN1C(=O)C=CC1=O | 3cb153ad43ad81ccf1ca1d033c4c223dbaf5d09520e5b0b1d90063d5dde16640 | [
"C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C",
"CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C(C)C",
"C=CC(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C",
"C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C",
"C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCC(C)c1ccccc1",
"C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O... | [
"c448061ef0b9f811602d0c3726d74e710036d939ebcc044d8200dc7d07183afb",
"7f0b932fe944c3ce42f853b7f2ce4857d520699bc31bc404795d2a26272b3d01",
"de794e036e9ebe350b15b2b327f911e4a369b26c1944d976ffc519124c700406",
"7e9d42d89b8be408133b3b8c50f48f4fa374593fe09d42466957bbf22bbf6807",
"91cbb7ab84cb1c489581b6646770e955743... | 1.611333 |
chembl:1437328 | CC(C)OC(=O)c1c(O)cc(OCCN2CCOCC2)cc1CCCN1C(=O)C=CC1=O | 3cb153ad43ad81ccf1ca1d033c4c223dbaf5d09520e5b0b1d90063d5dde16640 | [
"C=CC(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C",
"CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C",
"C/C=C/C(=O)NC/C=C/c1cc(OCCCN2CCOCC2)cc(O)c1C(=O)OC(C)C",
"C=CS(=O)(=O)NCCCc1cc(OCCN2CCOCC2)cc(O)c1C(=O)OC(C)C",
"CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C",
"C=CS(=O)(=O)N... | [
"ccb95493bb3474c01228fdb1f2a12676ae396e5da7b0a4574344597b3ea71c1f",
"41501d938313ed69b02901b50594de34b4803fb86cbe453dc6209057e03885bc",
"8a27d9f67d997e508f09ed4943a19afe29c9471a7ed9def87dac4de7776cc99a",
"d93abf6d22cc0e937771fa9f9653e2553c077e06b63b2fad87051bf5a1c49d0d",
"fb78fcd6efaff6ec66dc84e7101da5e9094... | 1.611333 |
chembl:1437328 | CC(C)OC(=O)c1c(O)cc(OCCCN2CCOCC2)cc1/C=C/CN1C(=O)C=CC1=O | a1c1e3f0b9053c8dc0cdf6bcd534a8c29c2968810202696eec2402597ce4a4da | [
"C=CC(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C",
"CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C",
"C/C=C/C(=O)NC/C=C/c1cc(OCCCN2CCOCC2)cc(O)c1C(=O)OC(C)C",
"C=CS(=O)(=O)NCCCc1cc(OCCN2CCOCC2)cc(O)c1C(=O)OC(C)C",
"CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C",
"C=CS(=O)(=O)N... | [
"ccb95493bb3474c01228fdb1f2a12676ae396e5da7b0a4574344597b3ea71c1f",
"41501d938313ed69b02901b50594de34b4803fb86cbe453dc6209057e03885bc",
"8a27d9f67d997e508f09ed4943a19afe29c9471a7ed9def87dac4de7776cc99a",
"d93abf6d22cc0e937771fa9f9653e2553c077e06b63b2fad87051bf5a1c49d0d",
"fb78fcd6efaff6ec66dc84e7101da5e9094... | 1.609333 |
chembl:1437328 | CC(C)OC(=O)c1c(O)cc(OCCCN2CCOCC2)cc1/C=C/CN1C(=O)C=CC1=O | a1c1e3f0b9053c8dc0cdf6bcd534a8c29c2968810202696eec2402597ce4a4da | [
"C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCc1ccc(F)cc1",
"C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCC1CCCCC1",
"C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C",
"CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C(C)C",
"C=CC(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C",
"C/C=C/C(=O)NC/C=C/c1cc(OC)c... | [
"9afc372fdd40c83419800f97faf371797d27acc40b3514df6a520b1f0a6fa144",
"33d4ae7d72cad72972a9c03e09f859653f7cd75ec593ccf5ef4f9f00f9068f47",
"c448061ef0b9f811602d0c3726d74e710036d939ebcc044d8200dc7d07183afb",
"7f0b932fe944c3ce42f853b7f2ce4857d520699bc31bc404795d2a26272b3d01",
"de794e036e9ebe350b15b2b327f911e4a36... | 1.609333 |
chembl:1437328 | COc1cc(O)c(C(=O)OCc2ccc(F)cc2)c(/C=C/CN2C(=O)C=CC2=O)c1 | be7ad164d60f7896f2fabf1b8694b62607f1b081d63a7b5316c83b99ef9e079e | [
"C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCc1ccc(F)cc1",
"C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCC1CCCCC1",
"C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C",
"CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C(C)C",
"C=CC(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C",
"C/C=C/C(=O)NC/C=C/c1cc(OC)c... | [
"9afc372fdd40c83419800f97faf371797d27acc40b3514df6a520b1f0a6fa144",
"33d4ae7d72cad72972a9c03e09f859653f7cd75ec593ccf5ef4f9f00f9068f47",
"c448061ef0b9f811602d0c3726d74e710036d939ebcc044d8200dc7d07183afb",
"7f0b932fe944c3ce42f853b7f2ce4857d520699bc31bc404795d2a26272b3d01",
"de794e036e9ebe350b15b2b327f911e4a36... | 1.609 |
chembl:1437328 | COc1cc(O)c(C(=O)OCc2ccc(F)cc2)c(/C=C/CN2C(=O)C=CC2=O)c1 | be7ad164d60f7896f2fabf1b8694b62607f1b081d63a7b5316c83b99ef9e079e | [
"C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCc1ccc(Br)cc1",
"C=CC(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C(C)C",
"C=CC(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C",
"CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C",
"C/C=C/C(=O)NC/C=C/c1cc(OCCCN2CCOCC2)cc(O)c1C(=O)OC(C)C",
"C=CS(=O)(=O)... | [
"36edaad0b85ad76635ba2e478b661339b2cfa57a09ac94576b06ea77167c9a87",
"766d8fc5a8d6d8005d0ddef059c3cffef61215ebada7cd6a88e2a0e6233b4132",
"ccb95493bb3474c01228fdb1f2a12676ae396e5da7b0a4574344597b3ea71c1f",
"41501d938313ed69b02901b50594de34b4803fb86cbe453dc6209057e03885bc",
"8a27d9f67d997e508f09ed4943a19afe29c... | 1.609 |
chembl:1444457 | CC(C)(C)c1cc(NC(=O)C2CCCN2c2ccc(C(F)(F)F)cn2)no1 | 28ecb3a58daacca354ef0f4ddb464111de62e4de0ba9e458e6a2a2bd8d35b905 | [
"O=C(Nc1nc2cc(Cl)ccc2s1)C1CCCN1C1CCOCC1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C2CCC2)no1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2CC2CC2)no1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C2CCOCC2)no1",
"CC(C)(C)c1cc(NC(=O)C2C[C@@H](O)CN2c2ccc(Cl)cc2)on1",
"CC(C)(C)c1cc(NC(=O)C2C[C@@H](O)CN2C2CCCCC2)on1",
"O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCN1C1CCO... | [
"0abaab554a864cb9bbfebb2b4699c74d7ea49b97dfcd4f9d15f6966e8cd82301",
"555bc77f4f1b44b4ec4cba4647e11baca362a306697bce7b34a6f17432417bf6",
"f5a55853dbc12d388764d457b3b4836d6513a5f0168ec8e3d9d80936042f1203",
"e0459510784c8cb28b786d47e6851c0277f3aa3a53d0b56c644b437d9054a32b",
"6b10423ada56a19be2494554e92516371db... | 1.651 |
chembl:1444457 | CC(C)(C)c1cc(NC(=O)C2CCCN2c2ccc(C(F)(F)F)cn2)no1 | 28ecb3a58daacca354ef0f4ddb464111de62e4de0ba9e458e6a2a2bd8d35b905 | [
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1",
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(Cl)cc2)on1",
"O=C(Nc1nc2cc(Cl)ccc2[nH]1)C1CCCN1C1CCOCC1",
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(F)cc2)on1",
"CC(C)(C)c1nnc(NC(=O)C2CCC(=O)N2c2ccc(Cl)cc2)s1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C(=O)C2CCC(F)(F)CC2)no1",
"... | [
"9a0d47f3e031e56912771c43327a7ffa4d6dcd7bd4e6d320fc06312de829979e",
"c964b6a9aac4b0e2632946f96ab1a0b5fa326bde685bf8847fb31acec23585fb",
"7893d19e5df4f717bbb23943bf58040ce714a986fa5425b42c063168666126af",
"ecc5a6202899ae36a555bbb0724968c42f4a5e267136f5d3817577a0d62c676d",
"d5fc09ab9b4ce7a69fb9b6ce99360e22023... | 1.651 |
chembl:1444457 | CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(C(F)(F)F)cn2)on1 | 87de2cf27f59c66284fa9882dbb9e911e1dc1055f4d3a0546ee1d2e07cb2a420 | [
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1",
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(Cl)cc2)on1",
"O=C(Nc1nc2cc(Cl)ccc2[nH]1)C1CCCN1C1CCOCC1",
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(F)cc2)on1",
"CC(C)(C)c1nnc(NC(=O)C2CCC(=O)N2c2ccc(Cl)cc2)s1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C(=O)C2CCC(F)(F)CC2)no1",
"... | [
"9a0d47f3e031e56912771c43327a7ffa4d6dcd7bd4e6d320fc06312de829979e",
"c964b6a9aac4b0e2632946f96ab1a0b5fa326bde685bf8847fb31acec23585fb",
"7893d19e5df4f717bbb23943bf58040ce714a986fa5425b42c063168666126af",
"ecc5a6202899ae36a555bbb0724968c42f4a5e267136f5d3817577a0d62c676d",
"d5fc09ab9b4ce7a69fb9b6ce99360e22023... | 1.640333 |
chembl:1444457 | CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(C(F)(F)F)cn2)on1 | 87de2cf27f59c66284fa9882dbb9e911e1dc1055f4d3a0546ee1d2e07cb2a420 | [
"CC(C)(C)c1cc(NC(=O)C2CCCN2C(=O)N2CCS(=O)(=O)CC2)no1",
"CC(C)(C)c1cc(NC(=O)C2C[C@H](O)CN2CC2CCOCC2)on1",
"CC(C)(C)c1nnc(NC(=O)C2CCCN2C2CCOCC2)s1",
"CC(C)(C)c1nsc(NC(=O)C2CCCN2C2CCOCC2)n1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C(=O)N2CCOCC2)on1",
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(S(C)(=O)=O)cc2)on1",
"CC(C)(C)c... | [
"7441d6fe1dc282e3a8d50698052659bd102595008593ab5a1c59a55d8d5a9049",
"d22fef32b877674631dd15928dc2d8d14128d71189e1a2e8faef996a44bca9f8",
"1f6d71a1c3d68e0b34203f66b0371747fa9ab61ed5a6895ad5b93fcf96fca02d",
"e8651d8219690569eafd16a45a751967442cb4e00d160cb75ec417f641c24dc4",
"ca4421cf874d51b809368f00ac8802dd475... | 1.640333 |
chembl:1444457 | CC(C)(C)c1cc(NC(=O)C2CCCCN2c2ccc(C(F)(F)F)cn2)no1 | 2d96918687f7449af8bc35db7a83202c705589030a3544fd4f1e0e83e5fd526b | [
"CC(C)(C)c1cc(NC(=O)C2CCCN2C(=O)N2CCS(=O)(=O)CC2)no1",
"CC(C)(C)c1cc(NC(=O)C2C[C@H](O)CN2CC2CCOCC2)on1",
"CC(C)(C)c1nnc(NC(=O)C2CCCN2C2CCOCC2)s1",
"CC(C)(C)c1nsc(NC(=O)C2CCCN2C2CCOCC2)n1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C(=O)N2CCOCC2)on1",
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(S(C)(=O)=O)cc2)on1",
"CC(C)(C)c... | [
"7441d6fe1dc282e3a8d50698052659bd102595008593ab5a1c59a55d8d5a9049",
"d22fef32b877674631dd15928dc2d8d14128d71189e1a2e8faef996a44bca9f8",
"1f6d71a1c3d68e0b34203f66b0371747fa9ab61ed5a6895ad5b93fcf96fca02d",
"e8651d8219690569eafd16a45a751967442cb4e00d160cb75ec417f641c24dc4",
"ca4421cf874d51b809368f00ac8802dd475... | 1.628333 |
chembl:1444457 | CC(C)(C)c1cc(NC(=O)C2CCCCN2c2ccc(C(F)(F)F)cn2)no1 | 2d96918687f7449af8bc35db7a83202c705589030a3544fd4f1e0e83e5fd526b | [
"O=C(Nc1nc2cc(Cl)ccc2s1)C1CCCN1C1CCOCC1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C2CCC2)no1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2CC2CC2)no1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C2CCOCC2)no1",
"CC(C)(C)c1cc(NC(=O)C2C[C@@H](O)CN2c2ccc(Cl)cc2)on1",
"CC(C)(C)c1cc(NC(=O)C2C[C@@H](O)CN2C2CCCCC2)on1",
"O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCN1C1CCO... | [
"0abaab554a864cb9bbfebb2b4699c74d7ea49b97dfcd4f9d15f6966e8cd82301",
"555bc77f4f1b44b4ec4cba4647e11baca362a306697bce7b34a6f17432417bf6",
"f5a55853dbc12d388764d457b3b4836d6513a5f0168ec8e3d9d80936042f1203",
"e0459510784c8cb28b786d47e6851c0277f3aa3a53d0b56c644b437d9054a32b",
"6b10423ada56a19be2494554e92516371db... | 1.628333 |
chembl:1444457 | CC(C)(C)c1cc(NC(=O)C2CCCN2c2ccc(C(F)(F)F)cc2)no1 | c9127b3e283b3d536a5d719cb5ccd5044f0f2030da471919cc079d18520bd39c | [
"O=C(Nc1nc2cc(Cl)ccc2s1)C1CCCN1C1CCOCC1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C2CCC2)no1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2CC2CC2)no1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C2CCOCC2)no1",
"CC(C)(C)c1cc(NC(=O)C2C[C@@H](O)CN2c2ccc(Cl)cc2)on1",
"CC(C)(C)c1cc(NC(=O)C2C[C@@H](O)CN2C2CCCCC2)on1",
"O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCN1C1CCO... | [
"0abaab554a864cb9bbfebb2b4699c74d7ea49b97dfcd4f9d15f6966e8cd82301",
"555bc77f4f1b44b4ec4cba4647e11baca362a306697bce7b34a6f17432417bf6",
"f5a55853dbc12d388764d457b3b4836d6513a5f0168ec8e3d9d80936042f1203",
"e0459510784c8cb28b786d47e6851c0277f3aa3a53d0b56c644b437d9054a32b",
"6b10423ada56a19be2494554e92516371db... | 1.625333 |
chembl:1444457 | CC(C)(C)c1cc(NC(=O)C2CCCN2c2ccc(C(F)(F)F)cc2)no1 | c9127b3e283b3d536a5d719cb5ccd5044f0f2030da471919cc079d18520bd39c | [
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1",
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(Cl)cc2)on1",
"O=C(Nc1nc2cc(Cl)ccc2[nH]1)C1CCCN1C1CCOCC1",
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(F)cc2)on1",
"CC(C)(C)c1nnc(NC(=O)C2CCC(=O)N2c2ccc(Cl)cc2)s1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C(=O)C2CCC(F)(F)CC2)no1",
"... | [
"9a0d47f3e031e56912771c43327a7ffa4d6dcd7bd4e6d320fc06312de829979e",
"c964b6a9aac4b0e2632946f96ab1a0b5fa326bde685bf8847fb31acec23585fb",
"7893d19e5df4f717bbb23943bf58040ce714a986fa5425b42c063168666126af",
"ecc5a6202899ae36a555bbb0724968c42f4a5e267136f5d3817577a0d62c676d",
"d5fc09ab9b4ce7a69fb9b6ce99360e22023... | 1.625333 |
chembl:1444457 | CC(C)(C)c1cc(NC(=O)C2CCCN2C2CCCCC2)no1 | 63e91a9236c9e23a83d2f75012ea9bbbb524e45267130455c40aebb8856682e2 | [
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1",
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(Cl)cc2)on1",
"O=C(Nc1nc2cc(Cl)ccc2[nH]1)C1CCCN1C1CCOCC1",
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(F)cc2)on1",
"CC(C)(C)c1nnc(NC(=O)C2CCC(=O)N2c2ccc(Cl)cc2)s1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C(=O)C2CCC(F)(F)CC2)no1",
"... | [
"9a0d47f3e031e56912771c43327a7ffa4d6dcd7bd4e6d320fc06312de829979e",
"c964b6a9aac4b0e2632946f96ab1a0b5fa326bde685bf8847fb31acec23585fb",
"7893d19e5df4f717bbb23943bf58040ce714a986fa5425b42c063168666126af",
"ecc5a6202899ae36a555bbb0724968c42f4a5e267136f5d3817577a0d62c676d",
"d5fc09ab9b4ce7a69fb9b6ce99360e22023... | 1.622 |
chembl:1444457 | CC(C)(C)c1cc(NC(=O)C2CCCN2C2CCCCC2)no1 | 63e91a9236c9e23a83d2f75012ea9bbbb524e45267130455c40aebb8856682e2 | [
"CC(C)(C)c1cc(NC(=O)C2CCCN2C(=O)N2CCS(=O)(=O)CC2)no1",
"CC(C)(C)c1cc(NC(=O)C2C[C@H](O)CN2CC2CCOCC2)on1",
"CC(C)(C)c1nnc(NC(=O)C2CCCN2C2CCOCC2)s1",
"CC(C)(C)c1nsc(NC(=O)C2CCCN2C2CCOCC2)n1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C(=O)N2CCOCC2)on1",
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(S(C)(=O)=O)cc2)on1",
"CC(C)(C)c... | [
"7441d6fe1dc282e3a8d50698052659bd102595008593ab5a1c59a55d8d5a9049",
"d22fef32b877674631dd15928dc2d8d14128d71189e1a2e8faef996a44bca9f8",
"1f6d71a1c3d68e0b34203f66b0371747fa9ab61ed5a6895ad5b93fcf96fca02d",
"e8651d8219690569eafd16a45a751967442cb4e00d160cb75ec417f641c24dc4",
"ca4421cf874d51b809368f00ac8802dd475... | 1.622 |
chembl:1444457 | CC(C)(CO)c1cc(NC(=O)C2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1 | 3161f90edf98efc4eb27e6f3e703e6f779de8e57995030d9b14b7a71ab4d4a41 | [
"CC(C)(C)c1cc(NC(=O)C2CCCN2C(=O)N2CCS(=O)(=O)CC2)no1",
"CC(C)(C)c1cc(NC(=O)C2C[C@H](O)CN2CC2CCOCC2)on1",
"CC(C)(C)c1nnc(NC(=O)C2CCCN2C2CCOCC2)s1",
"CC(C)(C)c1nsc(NC(=O)C2CCCN2C2CCOCC2)n1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C(=O)N2CCOCC2)on1",
"CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(S(C)(=O)=O)cc2)on1",
"CC(C)(C)c... | [
"7441d6fe1dc282e3a8d50698052659bd102595008593ab5a1c59a55d8d5a9049",
"d22fef32b877674631dd15928dc2d8d14128d71189e1a2e8faef996a44bca9f8",
"1f6d71a1c3d68e0b34203f66b0371747fa9ab61ed5a6895ad5b93fcf96fca02d",
"e8651d8219690569eafd16a45a751967442cb4e00d160cb75ec417f641c24dc4",
"ca4421cf874d51b809368f00ac8802dd475... | 1.608667 |
chembl:1444457 | CC(C)(CO)c1cc(NC(=O)C2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1 | 3161f90edf98efc4eb27e6f3e703e6f779de8e57995030d9b14b7a71ab4d4a41 | [
"O=C(Nc1nc2cc(Cl)ccc2s1)C1CCCN1C1CCOCC1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C2CCC2)no1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2CC2CC2)no1",
"CC(C)(C)c1cc(NC(=O)C2CCCN2C2CCOCC2)no1",
"CC(C)(C)c1cc(NC(=O)C2C[C@@H](O)CN2c2ccc(Cl)cc2)on1",
"CC(C)(C)c1cc(NC(=O)C2C[C@@H](O)CN2C2CCCCC2)on1",
"O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCN1C1CCO... | [
"0abaab554a864cb9bbfebb2b4699c74d7ea49b97dfcd4f9d15f6966e8cd82301",
"555bc77f4f1b44b4ec4cba4647e11baca362a306697bce7b34a6f17432417bf6",
"f5a55853dbc12d388764d457b3b4836d6513a5f0168ec8e3d9d80936042f1203",
"e0459510784c8cb28b786d47e6851c0277f3aa3a53d0b56c644b437d9054a32b",
"6b10423ada56a19be2494554e92516371db... | 1.608667 |
chembl:1457820 | CC(C)(C)CN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1 | b10662acb1edbd8891d8f5a8803209a84631170b42bed4998059da50a8b433fe | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1",
"O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F",
"CCN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccn2)CC1",
"CCN(Cc1cc... | [
"0c6bf1f22e0b066081a8d81f3b3939347a2a31f981689e293ff0b621752af7b6",
"6c7424f64279f1f3210f8f9279e5f5b2bf5b97dd12f590b1cd436865be10d873",
"094bb838144392dbeb30d30c8dfe85a3736692ecf618fd6b810e4a05a8bd29a3",
"2968353f1fc590df4a3a88879a42ac970d6d29b2c9917a499b5f92f680dc57c6",
"d77f77a60c2d0790112b316f2bde80d6c33... | 1.639 |
chembl:1457820 | CC(C)(C)CN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1 | b10662acb1edbd8891d8f5a8803209a84631170b42bed4998059da50a8b433fe | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccncc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)C... | [
"262c14246fbb16ac2105c14e12c38e45eaaedbac96755660d9696d43e49fe922",
"e7762e0e6b20621c4545139794fc6583de1da6c5739edf8dd3d89d465035c2cc",
"72d3c67b457fd1c14fecd98d46dfcdbaa5076d02b33d78c29b3dd22659695831",
"e1c73668e8b380e842ceb9583d6705869a1c6051f47a48f97b58504e29cec729",
"095c8bbc8127fb3fbb6d0f55771d795bc5f... | 1.639 |
chembl:1457820 | O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)CC1CC1 | 5b3dffdb927b2bf0a15e89c46504ecf641691d83eff0bb8285bcc0b3ba1c428c | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccncc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)C... | [
"262c14246fbb16ac2105c14e12c38e45eaaedbac96755660d9696d43e49fe922",
"e7762e0e6b20621c4545139794fc6583de1da6c5739edf8dd3d89d465035c2cc",
"72d3c67b457fd1c14fecd98d46dfcdbaa5076d02b33d78c29b3dd22659695831",
"e1c73668e8b380e842ceb9583d6705869a1c6051f47a48f97b58504e29cec729",
"095c8bbc8127fb3fbb6d0f55771d795bc5f... | 1.639 |
chembl:1457820 | O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)CC1CC1 | 5b3dffdb927b2bf0a15e89c46504ecf641691d83eff0bb8285bcc0b3ba1c428c | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1",
"O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F",
"CCN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1",
"CCN(Cc1c... | [
"dd9776e6003ea16faf0a4d2f3f7f9ccf3ff46d19c0f76d71da31f3deb15e08dc",
"46a2bea319482406cf5013ed67b3b32e689ea773e401e9cc92a3bb0846dca53f",
"0c6bf1f22e0b066081a8d81f3b3939347a2a31f981689e293ff0b621752af7b6",
"6c7424f64279f1f3210f8f9279e5f5b2bf5b97dd12f590b1cd436865be10d873",
"094bb838144392dbeb30d30c8dfe85a3736... | 1.639 |
chembl:1457820 | O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)CC1CCC1 | ba1465aebd7e3a541ee34efca740e4b9661c6a12709d3ea62e5223ac6491f905 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1",
"O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F",
"CCN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1",
"CCN(Cc1c... | [
"dd9776e6003ea16faf0a4d2f3f7f9ccf3ff46d19c0f76d71da31f3deb15e08dc",
"46a2bea319482406cf5013ed67b3b32e689ea773e401e9cc92a3bb0846dca53f",
"0c6bf1f22e0b066081a8d81f3b3939347a2a31f981689e293ff0b621752af7b6",
"6c7424f64279f1f3210f8f9279e5f5b2bf5b97dd12f590b1cd436865be10d873",
"094bb838144392dbeb30d30c8dfe85a3736... | 1.638 |
chembl:1457820 | O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)CC1CCC1 | ba1465aebd7e3a541ee34efca740e4b9661c6a12709d3ea62e5223ac6491f905 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cccnc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccncc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2... | [
"612630561eb03630cf54273588c694d6b18828be8b0eb5a8c28a30b07b8b7cdc",
"47b0de0bf920e2ace0c8cf1db7e25b2c5bbdb5c89212bbd7b8cb6fd392578a00",
"262c14246fbb16ac2105c14e12c38e45eaaedbac96755660d9696d43e49fe922",
"e7762e0e6b20621c4545139794fc6583de1da6c5739edf8dd3d89d465035c2cc",
"72d3c67b457fd1c14fecd98d46dfcdbaa50... | 1.638 |
chembl:1457820 | CCC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1 | d1e32dfc6f1a6f81a52c236378618520ceecd1aed159e7888c39fd58be38a0c0 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cccnc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccncc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2... | [
"612630561eb03630cf54273588c694d6b18828be8b0eb5a8c28a30b07b8b7cdc",
"47b0de0bf920e2ace0c8cf1db7e25b2c5bbdb5c89212bbd7b8cb6fd392578a00",
"262c14246fbb16ac2105c14e12c38e45eaaedbac96755660d9696d43e49fe922",
"e7762e0e6b20621c4545139794fc6583de1da6c5739edf8dd3d89d465035c2cc",
"72d3c67b457fd1c14fecd98d46dfcdbaa50... | 1.635667 |
chembl:1457820 | CCC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1 | d1e32dfc6f1a6f81a52c236378618520ceecd1aed159e7888c39fd58be38a0c0 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1",
"CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1",
"O=C(C1CCN(S(=O)... | [
"b96cfcefae734071b76401753e93f3624e7d9411edf3a9ffc556fe6b1947c27b",
"c9823bdaf845616aa6636405fc7c7c02a558227057b1ce134a0be403f0e3f916",
"dd9776e6003ea16faf0a4d2f3f7f9ccf3ff46d19c0f76d71da31f3deb15e08dc",
"46a2bea319482406cf5013ed67b3b32e689ea773e401e9cc92a3bb0846dca53f",
"0c6bf1f22e0b066081a8d81f3b3939347a2... | 1.635667 |
chembl:1457820 | CCCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1 | f804b9a0e54e7e188583b91bd96b3dcfc04a54e22eef3fa476fdcba28d2ca2ab | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1",
"CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1",
"O=C(C1CCN(S(=O)... | [
"b96cfcefae734071b76401753e93f3624e7d9411edf3a9ffc556fe6b1947c27b",
"c9823bdaf845616aa6636405fc7c7c02a558227057b1ce134a0be403f0e3f916",
"dd9776e6003ea16faf0a4d2f3f7f9ccf3ff46d19c0f76d71da31f3deb15e08dc",
"46a2bea319482406cf5013ed67b3b32e689ea773e401e9cc92a3bb0846dca53f",
"0c6bf1f22e0b066081a8d81f3b3939347a2... | 1.635333 |
chembl:1457820 | CCCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1 | f804b9a0e54e7e188583b91bd96b3dcfc04a54e22eef3fa476fdcba28d2ca2ab | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccn2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cccnc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccncc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O... | [
"2968353f1fc590df4a3a88879a42ac970d6d29b2c9917a499b5f92f680dc57c6",
"d77f77a60c2d0790112b316f2bde80d6c336528f240ef9a4286044ae92af5570",
"612630561eb03630cf54273588c694d6b18828be8b0eb5a8c28a30b07b8b7cdc",
"47b0de0bf920e2ace0c8cf1db7e25b2c5bbdb5c89212bbd7b8cb6fd392578a00",
"262c14246fbb16ac2105c14e12c38e45eaa... | 1.635333 |
chembl:1457820 | CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1 | e1bca4565a50cebcf8680a7fe19f171645406d9e55559107a25288f85ca59516 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccn2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cccnc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccncc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O... | [
"2968353f1fc590df4a3a88879a42ac970d6d29b2c9917a499b5f92f680dc57c6",
"d77f77a60c2d0790112b316f2bde80d6c336528f240ef9a4286044ae92af5570",
"612630561eb03630cf54273588c694d6b18828be8b0eb5a8c28a30b07b8b7cdc",
"47b0de0bf920e2ace0c8cf1db7e25b2c5bbdb5c89212bbd7b8cb6fd392578a00",
"262c14246fbb16ac2105c14e12c38e45eaa... | 1.632333 |
chembl:1457820 | CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1 | e1bca4565a50cebcf8680a7fe19f171645406d9e55559107a25288f85ca59516 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1",
"CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN... | [
"e1c73668e8b380e842ceb9583d6705869a1c6051f47a48f97b58504e29cec729",
"095c8bbc8127fb3fbb6d0f55771d795bc5f07c2b1ae089ccefd2e4815dfb18e7",
"b96cfcefae734071b76401753e93f3624e7d9411edf3a9ffc556fe6b1947c27b",
"c9823bdaf845616aa6636405fc7c7c02a558227057b1ce134a0be403f0e3f916",
"dd9776e6003ea16faf0a4d2f3f7f9ccf3ff... | 1.632333 |
chembl:1457820 | CCN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1 | 4f2fc1ec9cece34c42e690131784f22edcdabb3caff82e6c7d8783d20d2c8ff7 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1",
"CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN... | [
"e1c73668e8b380e842ceb9583d6705869a1c6051f47a48f97b58504e29cec729",
"095c8bbc8127fb3fbb6d0f55771d795bc5f07c2b1ae089ccefd2e4815dfb18e7",
"b96cfcefae734071b76401753e93f3624e7d9411edf3a9ffc556fe6b1947c27b",
"c9823bdaf845616aa6636405fc7c7c02a558227057b1ce134a0be403f0e3f916",
"dd9776e6003ea16faf0a4d2f3f7f9ccf3ff... | 1.623667 |
chembl:1457820 | CCN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1 | 4f2fc1ec9cece34c42e690131784f22edcdabb3caff82e6c7d8783d20d2c8ff7 | [
"O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F",
"CCN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccn2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cccnc3c2)CC1",
"CCN(Cc1cccc... | [
"6c7424f64279f1f3210f8f9279e5f5b2bf5b97dd12f590b1cd436865be10d873",
"094bb838144392dbeb30d30c8dfe85a3736692ecf618fd6b810e4a05a8bd29a3",
"2968353f1fc590df4a3a88879a42ac970d6d29b2c9917a499b5f92f680dc57c6",
"d77f77a60c2d0790112b316f2bde80d6c336528f240ef9a4286044ae92af5570",
"612630561eb03630cf54273588c694d6b18... | 1.623667 |
chembl:1457820 | CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1 | 40159b9076c80c803145b43777f893a9e70bc058add9f41dc2e936a15aaaaecd | [
"O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F",
"CCN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccn2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cccnc3c2)CC1",
"CCN(Cc1cccc... | [
"6c7424f64279f1f3210f8f9279e5f5b2bf5b97dd12f590b1cd436865be10d873",
"094bb838144392dbeb30d30c8dfe85a3736692ecf618fd6b810e4a05a8bd29a3",
"2968353f1fc590df4a3a88879a42ac970d6d29b2c9917a499b5f92f680dc57c6",
"d77f77a60c2d0790112b316f2bde80d6c336528f240ef9a4286044ae92af5570",
"612630561eb03630cf54273588c694d6b18... | 1.619 |
chembl:1457820 | CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1 | 40159b9076c80c803145b43777f893a9e70bc058add9f41dc2e936a15aaaaecd | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1",
"CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O... | [
"e7762e0e6b20621c4545139794fc6583de1da6c5739edf8dd3d89d465035c2cc",
"72d3c67b457fd1c14fecd98d46dfcdbaa5076d02b33d78c29b3dd22659695831",
"e1c73668e8b380e842ceb9583d6705869a1c6051f47a48f97b58504e29cec729",
"095c8bbc8127fb3fbb6d0f55771d795bc5f07c2b1ae089ccefd2e4815dfb18e7",
"b96cfcefae734071b76401753e93f3624e7... | 1.619 |
chembl:1457820 | CCN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1 | 5de789a6a29d2d97caef25570bc6d393ecf4a04ca32b33da965b4852804790b5 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1",
"CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O... | [
"e7762e0e6b20621c4545139794fc6583de1da6c5739edf8dd3d89d465035c2cc",
"72d3c67b457fd1c14fecd98d46dfcdbaa5076d02b33d78c29b3dd22659695831",
"e1c73668e8b380e842ceb9583d6705869a1c6051f47a48f97b58504e29cec729",
"095c8bbc8127fb3fbb6d0f55771d795bc5f07c2b1ae089ccefd2e4815dfb18e7",
"b96cfcefae734071b76401753e93f3624e7... | 1.614667 |
chembl:1457820 | CCN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1 | 5de789a6a29d2d97caef25570bc6d393ecf4a04ca32b33da965b4852804790b5 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1",
"O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F",
"CCN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1",
"CCN(Cc... | [
"46a2bea319482406cf5013ed67b3b32e689ea773e401e9cc92a3bb0846dca53f",
"0c6bf1f22e0b066081a8d81f3b3939347a2a31f981689e293ff0b621752af7b6",
"6c7424f64279f1f3210f8f9279e5f5b2bf5b97dd12f590b1cd436865be10d873",
"094bb838144392dbeb30d30c8dfe85a3736692ecf618fd6b810e4a05a8bd29a3",
"2968353f1fc590df4a3a88879a42ac970d6... | 1.614667 |
chembl:1457820 | CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)[C@H](C)c1ccccc1 | cfc79a5b69da8f089ba3bde244273a5c991a5d32823756a95290aa0638cabaf8 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1",
"O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F",
"CCN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1",
"CCN(Cc... | [
"46a2bea319482406cf5013ed67b3b32e689ea773e401e9cc92a3bb0846dca53f",
"0c6bf1f22e0b066081a8d81f3b3939347a2a31f981689e293ff0b621752af7b6",
"6c7424f64279f1f3210f8f9279e5f5b2bf5b97dd12f590b1cd436865be10d873",
"094bb838144392dbeb30d30c8dfe85a3736692ecf618fd6b810e4a05a8bd29a3",
"2968353f1fc590df4a3a88879a42ac970d6... | 1.613 |
chembl:1457820 | CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)[C@H](C)c1ccccc1 | cfc79a5b69da8f089ba3bde244273a5c991a5d32823756a95290aa0638cabaf8 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccncc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccn... | [
"47b0de0bf920e2ace0c8cf1db7e25b2c5bbdb5c89212bbd7b8cb6fd392578a00",
"262c14246fbb16ac2105c14e12c38e45eaaedbac96755660d9696d43e49fe922",
"e7762e0e6b20621c4545139794fc6583de1da6c5739edf8dd3d89d465035c2cc",
"72d3c67b457fd1c14fecd98d46dfcdbaa5076d02b33d78c29b3dd22659695831",
"e1c73668e8b380e842ceb9583d6705869a1... | 1.613 |
chembl:1457820 | CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)[C@H](C)c1ccccc1 | 88d5f3ae3d1c5159bb768b8f09a26f395bafe6ee1583efe6861c58ca728690e8 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccncc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccn... | [
"47b0de0bf920e2ace0c8cf1db7e25b2c5bbdb5c89212bbd7b8cb6fd392578a00",
"262c14246fbb16ac2105c14e12c38e45eaaedbac96755660d9696d43e49fe922",
"e7762e0e6b20621c4545139794fc6583de1da6c5739edf8dd3d89d465035c2cc",
"72d3c67b457fd1c14fecd98d46dfcdbaa5076d02b33d78c29b3dd22659695831",
"e1c73668e8b380e842ceb9583d6705869a1... | 1.612667 |
chembl:1457820 | CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)[C@H](C)c1ccccc1 | 88d5f3ae3d1c5159bb768b8f09a26f395bafe6ee1583efe6861c58ca728690e8 | [
"CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1",
"O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F",
"... | [
"c9823bdaf845616aa6636405fc7c7c02a558227057b1ce134a0be403f0e3f916",
"dd9776e6003ea16faf0a4d2f3f7f9ccf3ff46d19c0f76d71da31f3deb15e08dc",
"46a2bea319482406cf5013ed67b3b32e689ea773e401e9cc92a3bb0846dca53f",
"0c6bf1f22e0b066081a8d81f3b3939347a2a31f981689e293ff0b621752af7b6",
"6c7424f64279f1f3210f8f9279e5f5b2bf5... | 1.612667 |
chembl:1457820 | CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1)[C@H](C)c1ccccc1 | 1b96aa9570aa97b1889e430d2622c65dc825b46f14d9b4be5e9998cabdbdfd9b | [
"CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1",
"O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F",
"... | [
"c9823bdaf845616aa6636405fc7c7c02a558227057b1ce134a0be403f0e3f916",
"dd9776e6003ea16faf0a4d2f3f7f9ccf3ff46d19c0f76d71da31f3deb15e08dc",
"46a2bea319482406cf5013ed67b3b32e689ea773e401e9cc92a3bb0846dca53f",
"0c6bf1f22e0b066081a8d81f3b3939347a2a31f981689e293ff0b621752af7b6",
"6c7424f64279f1f3210f8f9279e5f5b2bf5... | 1.612333 |
chembl:1457820 | CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1)[C@H](C)c1ccccc1 | 1b96aa9570aa97b1889e430d2622c65dc825b46f14d9b4be5e9998cabdbdfd9b | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccn2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cccnc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccncc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cc... | [
"d77f77a60c2d0790112b316f2bde80d6c336528f240ef9a4286044ae92af5570",
"612630561eb03630cf54273588c694d6b18828be8b0eb5a8c28a30b07b8b7cdc",
"47b0de0bf920e2ace0c8cf1db7e25b2c5bbdb5c89212bbd7b8cb6fd392578a00",
"262c14246fbb16ac2105c14e12c38e45eaaedbac96755660d9696d43e49fe922",
"e7762e0e6b20621c4545139794fc6583de1... | 1.612333 |
chembl:1457820 | CCN(Cc1ccccc1OC)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1 | 6c5f577e4f5494a06776eacb386c4595b1f4e9c652775e5fd85bbcf1e9257464 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccn2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cccnc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccncc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cc... | [
"d77f77a60c2d0790112b316f2bde80d6c336528f240ef9a4286044ae92af5570",
"612630561eb03630cf54273588c694d6b18828be8b0eb5a8c28a30b07b8b7cdc",
"47b0de0bf920e2ace0c8cf1db7e25b2c5bbdb5c89212bbd7b8cb6fd392578a00",
"262c14246fbb16ac2105c14e12c38e45eaaedbac96755660d9696d43e49fe922",
"e7762e0e6b20621c4545139794fc6583de1... | 1.612333 |
chembl:1457820 | CCN(Cc1ccccc1OC)C(=O)C1CCN(S(=O)(=O)c2ccc3c[nH]nc3c2)CC1 | 6c5f577e4f5494a06776eacb386c4595b1f4e9c652775e5fd85bbcf1e9257464 | [
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1",
"CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1",
"CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1",
"CCN(Cc1ccccc1)C(=O)C1CC... | [
"095c8bbc8127fb3fbb6d0f55771d795bc5f07c2b1ae089ccefd2e4815dfb18e7",
"b96cfcefae734071b76401753e93f3624e7d9411edf3a9ffc556fe6b1947c27b",
"c9823bdaf845616aa6636405fc7c7c02a558227057b1ce134a0be403f0e3f916",
"dd9776e6003ea16faf0a4d2f3f7f9ccf3ff46d19c0f76d71da31f3deb15e08dc",
"46a2bea319482406cf5013ed67b3b32e689... | 1.612333 |
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