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:1495379 | Cc1ccc2nc(-c3ccccc3O)c(Nc3ccccc3C)n2c1 | 346aebd1d325cf003b034efad4773da9c0a2029eebe29a0b570bbe5f36831a2e | [
"COc1ccc(S(=O)(=O)c2cc3cc(C(C)(C)C)cc(O)c3oc2=O)cc1",
"Cc1ccc(CNc2cc(C)nc3nc(-c4cccc(C)c4)nn23)cc1",
"CCc1ccccc1NS(=O)(=O)c1ccc(-c2coc(C)n2)cc1",
"COCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C",
"COc1ccc(-c2nc3ccccc3n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c23)cc1",
"CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccc(OCC)... | [
"0f3aa8950389ea7bddd33c23d4459be1d425efa989680defaf528b4512a6b294",
"69cf9c3ff3428e0969c2f37fb21415f4dacb5a58da2fa00d36dd13daf55d6459",
"587cb63775eea7d20443ce19e9183c673a4ceed705fb44062319abe6bc148920",
"3c5da1743d86596c736d637bfe0f264e38b1de67e25b759c16aefd3aaf86d6e0",
"cc3cbfb99697fa6220514733fdb1de71039... | 1.383333 |
chembl:1495379 | Cc1ccc2nc(-c3ccccc3O)c(Nc3ccccc3C)n2c1 | 346aebd1d325cf003b034efad4773da9c0a2029eebe29a0b570bbe5f36831a2e | [
"COC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12",
"CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCOCC3)cnn2-c2cccc(F)c2)CC1",
"Cc1ccc(-n2c(O)c(CC(=O)Nc3cccc(F)c3)n(CCc3ccccc3F)c2=O)cc1",
"COc1cccc(N2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccc(Br)s4)CC3)CC2)c1",
"COc1ccc(-c2noc(CN(C(=O)c3ccc(C)cc3C)C(C)C)n2)cc1",
"COc1cc(Cl)c(C)c... | [
"731ca85a98511e826a2c815defe2d615e43215948a325bed1d29e91853a9af55",
"1ef296b677e0cd2f58d1f8b31e0efbb109d56f3cb6eb7f150a4ae7ca9ba371a5",
"70d2438bc660eb3d02c8d4c7467816011c695c2349e1c5b171d7f5e4b134eabc",
"f045c041b7aacd54b05156728a9915bda1d0c28d611385992686e9344f5c33ec",
"f66418d27338c811df1ea0adb149516e3f0... | 1.383333 |
chembl:1495379 | Cc1cccc2nc(-c3cccnc3)c(Nc3ccc(C(C)C)cc3)n12 | a384880ab59c9d3373e54478925c6efe4c16816be45cc233eff9176a2331a5f9 | [
"COC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12",
"CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCOCC3)cnn2-c2cccc(F)c2)CC1",
"Cc1ccc(-n2c(O)c(CC(=O)Nc3cccc(F)c3)n(CCc3ccccc3F)c2=O)cc1",
"COc1cccc(N2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccc(Br)s4)CC3)CC2)c1",
"COc1ccc(-c2noc(CN(C(=O)c3ccc(C)cc3C)C(C)C)n2)cc1",
"COc1cc(Cl)c(C)c... | [
"731ca85a98511e826a2c815defe2d615e43215948a325bed1d29e91853a9af55",
"1ef296b677e0cd2f58d1f8b31e0efbb109d56f3cb6eb7f150a4ae7ca9ba371a5",
"70d2438bc660eb3d02c8d4c7467816011c695c2349e1c5b171d7f5e4b134eabc",
"f045c041b7aacd54b05156728a9915bda1d0c28d611385992686e9344f5c33ec",
"f66418d27338c811df1ea0adb149516e3f0... | 1.383333 |
chembl:1495379 | Cc1cccc2nc(-c3cccnc3)c(Nc3ccc(C(C)C)cc3)n12 | a384880ab59c9d3373e54478925c6efe4c16816be45cc233eff9176a2331a5f9 | [
"Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2C)c1",
"COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1",
"CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2",
"Cc1nn(CCC(=O)Nc2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCCCC1",
"O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCN(c2ccc(F)cc2)CC1",
"Cc1cccc(NC(=... | [
"fc5841cef9287add9bd95cf8a0ab8aece771628f0eb81e9fbf73abe5f42c023f",
"fe19aa3d745e3b829a23d327ea76155ad746c6673ca48b0986eccb5804369988",
"50d2c89aa143ded1cd32e1a0a33b7f85d28bdf911f421c20b96b14eca13a78a3",
"ee62aedfd2d9678c04784b0d3a2d5dab9bf181fdac976a3c2c562bae759bfce2",
"2010bb3ecbeeb7eab44d0d974e99d2db3ae... | 1.383333 |
chembl:1495379 | COC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1cccc(SC)c1 | 42823e110d61f9e174f7737e43bf6db31230a0904e0ce532ade875a3572c8d24 | [
"Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2C)c1",
"COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1",
"CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2",
"Cc1nn(CCC(=O)Nc2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCCCC1",
"O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCN(c2ccc(F)cc2)CC1",
"Cc1cccc(NC(=... | [
"fc5841cef9287add9bd95cf8a0ab8aece771628f0eb81e9fbf73abe5f42c023f",
"fe19aa3d745e3b829a23d327ea76155ad746c6673ca48b0986eccb5804369988",
"50d2c89aa143ded1cd32e1a0a33b7f85d28bdf911f421c20b96b14eca13a78a3",
"ee62aedfd2d9678c04784b0d3a2d5dab9bf181fdac976a3c2c562bae759bfce2",
"2010bb3ecbeeb7eab44d0d974e99d2db3ae... | 1.383333 |
chembl:1495379 | COC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1cccc(SC)c1 | 42823e110d61f9e174f7737e43bf6db31230a0904e0ce532ade875a3572c8d24 | [
"CC(=O)c1ccc(NC(=O)Nc2nnc(N3CCCC(C)C3)s2)cc1",
"CCc1cccc(C)c1NC(=O)c1cc2ccccc2o1",
"Cc1cc(=O)n(C(C)C(=O)N2CCCc3ccccc32)c2c1c(C)nn2-c1ccccc1",
"COc1ccc(NC(=O)CCc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)cc1Cl",
"CCCCN(CCCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21",
"CCOc1ccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)c2ccccn2)cc1",... | [
"9b7adb5d7363300ea9979167ef110a83af4fb17a074f99df41cb4ed70cc508b6",
"3350b532a0ddc96bceaf67dbc58589f4f7d3037211e3f32e58af0e2a45def953",
"be8324c6b7dad114bbb0561a32614204a53511f2e617a08f1c0e35f5529de5d4",
"eaf0c3ec5b4c37376c1ae24d3b113926f688238d19a207475799ea614fbc1cf2",
"be43729cc6ba552103ddf32d007e4ccc5fa... | 1.383333 |
chembl:1495379 | CCCCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O | 190db421ad591c91ea06e0569938c285117955b9267003ae322a0a37cbc8e336 | [
"CC(=O)c1ccc(NC(=O)Nc2nnc(N3CCCC(C)C3)s2)cc1",
"CCc1cccc(C)c1NC(=O)c1cc2ccccc2o1",
"Cc1cc(=O)n(C(C)C(=O)N2CCCc3ccccc32)c2c1c(C)nn2-c1ccccc1",
"COc1ccc(NC(=O)CCc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)cc1Cl",
"CCCCN(CCCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21",
"CCOc1ccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)c2ccccn2)cc1",... | [
"9b7adb5d7363300ea9979167ef110a83af4fb17a074f99df41cb4ed70cc508b6",
"3350b532a0ddc96bceaf67dbc58589f4f7d3037211e3f32e58af0e2a45def953",
"be8324c6b7dad114bbb0561a32614204a53511f2e617a08f1c0e35f5529de5d4",
"eaf0c3ec5b4c37376c1ae24d3b113926f688238d19a207475799ea614fbc1cf2",
"be43729cc6ba552103ddf32d007e4ccc5fa... | 1.383333 |
chembl:1495379 | CCCCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O | 190db421ad591c91ea06e0569938c285117955b9267003ae322a0a37cbc8e336 | [
"CCOC(=O)c1c(N)n(-c2ccccc2CC)c2nc3ccccc3nc12",
"O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12",
"CCn1nc(C)c2c(-c3ccccc3)cc(=O)n(C(C)C(=O)NCc3ccc(C)cc3)c21",
"COc1ccc(CCNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c(OC)c1",
"CCn1c(C(=O)NCc2ccc(OC)cc2)cc2sc(Cl)cc21",
"O=C(CCCc1nc(-c2ccco2)no1)Nc1ccccc1[N+](=O)[O-]",
"CC... | [
"152352a50b60a715f627e1390f95a29b32e7308657ac98371949071f3b2c613b",
"fdb10e6b0c4171d15d65eac2cd8b2afb39a517957cefca653921303553100680",
"70966d05f0f1b4b734594c89df261d2bfd60ecdae493851632cf04c19f08c86d",
"1eb3985cdae0f355aa194b7615fad95e942b6c6cec5cf351a56f32fd5b97ac75",
"df8febbaf157cae5346fe4f21b19b58bed3... | 1.383333 |
chembl:1495379 | COC(=O)c1ccc(Cl)cc1NC(=O)N1CCCn2nc(C)cc21 | 9c8e77c8d2f0a37599ea1be9aeb20bd3c58584a51e7447917f302a6bb22e4606 | [
"CCOC(=O)c1c(N)n(-c2ccccc2CC)c2nc3ccccc3nc12",
"O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12",
"CCn1nc(C)c2c(-c3ccccc3)cc(=O)n(C(C)C(=O)NCc3ccc(C)cc3)c21",
"COc1ccc(CCNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c(OC)c1",
"CCn1c(C(=O)NCc2ccc(OC)cc2)cc2sc(Cl)cc21",
"O=C(CCCc1nc(-c2ccco2)no1)Nc1ccccc1[N+](=O)[O-]",
"CC... | [
"152352a50b60a715f627e1390f95a29b32e7308657ac98371949071f3b2c613b",
"fdb10e6b0c4171d15d65eac2cd8b2afb39a517957cefca653921303553100680",
"70966d05f0f1b4b734594c89df261d2bfd60ecdae493851632cf04c19f08c86d",
"1eb3985cdae0f355aa194b7615fad95e942b6c6cec5cf351a56f32fd5b97ac75",
"df8febbaf157cae5346fe4f21b19b58bed3... | 1.383333 |
chembl:1495379 | COC(=O)c1ccc(Cl)cc1NC(=O)N1CCCn2nc(C)cc21 | 9c8e77c8d2f0a37599ea1be9aeb20bd3c58584a51e7447917f302a6bb22e4606 | [
"Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)s1",
"COc1ccc2c(c1)c1c(c(=O)n(-c3cccc(C)c3)c(=O)n1CC(=O)N1CCCC1)n2C",
"CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCc4ccc(OC)c(OC)c4)CC3)s2)cc1",
"O=S(=O)(c1ccccc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1",
"COc1ccc(-c2cc3ccc(O)c(CN4CCCC(C)C4)c3oc2=O)cc1OC",
"COc1ccc(... | [
"7840741cc3f207392163cb2389e477f623fd323e0b8387b32338fb13f4271698",
"20ef559cfef63729179429fbe6af94bd3a9ba726174b7362858418fd9f137874",
"25232291ac29b815c8b1442fcaf078f6641acaeddc1062cb2ce7e43ce2906324",
"27fab652b4d244e09ae5f5d646c48d070fb4e3f5639f2e025bf03c6c2173bdf0",
"e4fdf9f5cec68a7e45fb7d92df105e694c1... | 1.383333 |
chembl:1495379 | COC(=O)c1cc2sccc2n1Cc1ccc(F)cc1Cl | 27d4b42724d0782cbc615297e560e9ad0176fcd9ff92e2b4ee9449acd404575b | [
"Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)s1",
"COc1ccc2c(c1)c1c(c(=O)n(-c3cccc(C)c3)c(=O)n1CC(=O)N1CCCC1)n2C",
"CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCc4ccc(OC)c(OC)c4)CC3)s2)cc1",
"O=S(=O)(c1ccccc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1",
"COc1ccc(-c2cc3ccc(O)c(CN4CCCC(C)C4)c3oc2=O)cc1OC",
"COc1ccc(... | [
"7840741cc3f207392163cb2389e477f623fd323e0b8387b32338fb13f4271698",
"20ef559cfef63729179429fbe6af94bd3a9ba726174b7362858418fd9f137874",
"25232291ac29b815c8b1442fcaf078f6641acaeddc1062cb2ce7e43ce2906324",
"27fab652b4d244e09ae5f5d646c48d070fb4e3f5639f2e025bf03c6c2173bdf0",
"e4fdf9f5cec68a7e45fb7d92df105e694c1... | 1.383333 |
chembl:1495379 | COC(=O)c1cc2sccc2n1Cc1ccc(F)cc1Cl | 27d4b42724d0782cbc615297e560e9ad0176fcd9ff92e2b4ee9449acd404575b | [
"CCOC(=O)c1c(Nc2ccc(OCC)cc2)nnc(-c2ccccc2)c1-c1ccccc1",
"COc1cc(C2SCc3c(O)n(-c4ccccc4)c(=O)n32)cc(OC)c1OC",
"CCN(CCCNC(=O)CN1N=C(c2ccc(OC)cc2)CCC1=O)c1cccc(C)c1",
"Cc1ccc(Cl)cc1NC(=O)C1Oc2ccc3c[nH]nc3c2C1C",
"Cc1c(-c2ccc(Cl)cc2)c(=O)oc2c(CN3CCCC3)c(O)ccc12",
"CCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(F)cc3)c... | [
"16d59c59207511b403536a6056c05838c7e953dd48d7fe94c4c5ed12e55d4a9a",
"232bf943500a95580a5cf6c3e688ceb3ef01162c0144d0f5dcf384a8e0ce521e",
"af9727eb5d466df567b39737709f23a5ee160fe9f46db7c3ae7f5535beba8aa1",
"783899212fe5299f052abe17862b8020cbccff6d9e5a517dd3b58e04feb889ea",
"da83cd00ef78053d08e2dbcd28d6c846d76... | 1.383333 |
chembl:1495379 | COc1cc(/C=C/c2nc(C#N)c(N3CCCCCC3)o2)cc(OC)c1OC | 3e244b535fe6773e7b5c59843aff588354a4d49a046b0a9bb4163b6bbbcc67d8 | [
"CCOC(=O)c1c(Nc2ccc(OCC)cc2)nnc(-c2ccccc2)c1-c1ccccc1",
"COc1cc(C2SCc3c(O)n(-c4ccccc4)c(=O)n32)cc(OC)c1OC",
"CCN(CCCNC(=O)CN1N=C(c2ccc(OC)cc2)CCC1=O)c1cccc(C)c1",
"Cc1ccc(Cl)cc1NC(=O)C1Oc2ccc3c[nH]nc3c2C1C",
"Cc1c(-c2ccc(Cl)cc2)c(=O)oc2c(CN3CCCC3)c(O)ccc12",
"CCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(F)cc3)c... | [
"16d59c59207511b403536a6056c05838c7e953dd48d7fe94c4c5ed12e55d4a9a",
"232bf943500a95580a5cf6c3e688ceb3ef01162c0144d0f5dcf384a8e0ce521e",
"af9727eb5d466df567b39737709f23a5ee160fe9f46db7c3ae7f5535beba8aa1",
"783899212fe5299f052abe17862b8020cbccff6d9e5a517dd3b58e04feb889ea",
"da83cd00ef78053d08e2dbcd28d6c846d76... | 1.383333 |
chembl:1495379 | COc1cc(/C=C/c2nc(C#N)c(N3CCCCCC3)o2)cc(OC)c1OC | 3e244b535fe6773e7b5c59843aff588354a4d49a046b0a9bb4163b6bbbcc67d8 | [
"Cc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)c(C)c1",
"CCOc1ccc(NC(=O)CSc2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1",
"Clc1cccc(-c2noc3ncnc(NC4CCCCC4)c23)c1",
"CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)c2cccnc12",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1",
"CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)on2... | [
"b1cd1bfb3d6f0567cc19f0cf0431f34b2df3487494bf369ad29550822249eb21",
"9d1c4c0f6333caa81ff180a0bf46d40ed03082a9e853d9ac76770334eacf978a",
"dacafa9573a166953de9932a2943ef63721269d022c299815037d8fdc176d664",
"8fdf40b125f420fdf07d641774d5897eca9542ae23593ae1965b17be80a1b3fb",
"29364dd6493d1767461d467fdee6b8afc69... | 1.383333 |
chembl:1495379 | Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCc2ccccc2Cl)cc1 | ecd77ac239a47b59efd3da4cf262a0c3cf416fd6f6750cb64d9e8714dae13040 | [
"Cc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)c(C)c1",
"CCOc1ccc(NC(=O)CSc2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1",
"Clc1cccc(-c2noc3ncnc(NC4CCCCC4)c23)c1",
"CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)c2cccnc12",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1",
"CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)on2... | [
"b1cd1bfb3d6f0567cc19f0cf0431f34b2df3487494bf369ad29550822249eb21",
"9d1c4c0f6333caa81ff180a0bf46d40ed03082a9e853d9ac76770334eacf978a",
"dacafa9573a166953de9932a2943ef63721269d022c299815037d8fdc176d664",
"8fdf40b125f420fdf07d641774d5897eca9542ae23593ae1965b17be80a1b3fb",
"29364dd6493d1767461d467fdee6b8afc69... | 1.383333 |
chembl:1495379 | Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCc2ccccc2Cl)cc1 | ecd77ac239a47b59efd3da4cf262a0c3cf416fd6f6750cb64d9e8714dae13040 | [
"COCCCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1",
"CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3F)CC2)C1",
"Cc1ccc(NC(=O)CSc2nc(=O)c(Cc3ccccc3)c(C)[nH]2)cc1",
"CCOc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)cc1",
"COc1ccc(-c2nc3sc(CCNC(... | [
"e4408ff087e9f54a4fb7a465d91a94d91768f02e0d91a7b525bd95621482f9fb",
"6d3cd8fc17cc5ed91518c00c18ab590fb4fb887334219b5a12bc953937ef9aa6",
"6b0c206fe551760a528ca586f8a5191ab01b960923bc439db49e4905e3227799",
"a00d2d88faf62455dc9278454b0e94c46a8afcbf4bafbbf481b48b837d9f21c4",
"95cd9806124ee38aac8d252623e3d653098... | 1.383333 |
chembl:1495379 | Cc1cccc(N(C)C(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)c1 | 3b3279598309a1caad55787b84b94b781bfbdd4ecd9e616483debd62080e55cd | [
"COCCCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1",
"CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3F)CC2)C1",
"Cc1ccc(NC(=O)CSc2nc(=O)c(Cc3ccccc3)c(C)[nH]2)cc1",
"CCOc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)cc1",
"COc1ccc(-c2nc3sc(CCNC(... | [
"e4408ff087e9f54a4fb7a465d91a94d91768f02e0d91a7b525bd95621482f9fb",
"6d3cd8fc17cc5ed91518c00c18ab590fb4fb887334219b5a12bc953937ef9aa6",
"6b0c206fe551760a528ca586f8a5191ab01b960923bc439db49e4905e3227799",
"a00d2d88faf62455dc9278454b0e94c46a8afcbf4bafbbf481b48b837d9f21c4",
"95cd9806124ee38aac8d252623e3d653098... | 1.383333 |
chembl:1495379 | Cc1cccc(N(C)C(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)c1 | 3b3279598309a1caad55787b84b94b781bfbdd4ecd9e616483debd62080e55cd | [
"CCc1ccc(Sc2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)cc1",
"Cc1ccc(Cl)cc1-n1ncc2c(NCCCc3ccccc3)ncnc21",
"CCOc1ccccc1CNC(=O)c1ccc2c(c1)sc1nc(-c3cccc(OC)c3)cn12",
"CC(C)(C)C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21",
"CCOC(=O)c1c(C)oc2nc(C)nc(NCCc3ccc(C)cc3)c12",
"Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4c... | [
"817f9d976af0b37c3810c0f012bb3cb2f6ca1113b97981b57bb4c5477164f3ea",
"3e9286f7ced36728ce427c6349053c444c2eab9a47f5c366068c8f3a8ed3b8a9",
"8f6c0531ab1b38dd71bdc0c3a1374fc0fe317421aea4ef0b875587d234581b1c",
"cd4a2976730a4d94c4117a4e790828c3898749cb65fb7a9659d64f203161d087",
"86b72fa569c548e9a7f3640f154ebb54ee0... | 1.383333 |
chembl:1495379 | CCOC(=O)C1CCN(C(=O)C2COc3ccccc3C2)CC1 | 2ccf246f5ae4cb487453f384b062e386e539f87d8d9757684acc35a6cfffe743 | [
"CCc1ccc(Sc2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)cc1",
"Cc1ccc(Cl)cc1-n1ncc2c(NCCCc3ccccc3)ncnc21",
"CCOc1ccccc1CNC(=O)c1ccc2c(c1)sc1nc(-c3cccc(OC)c3)cn12",
"CC(C)(C)C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21",
"CCOC(=O)c1c(C)oc2nc(C)nc(NCCc3ccc(C)cc3)c12",
"Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4c... | [
"817f9d976af0b37c3810c0f012bb3cb2f6ca1113b97981b57bb4c5477164f3ea",
"3e9286f7ced36728ce427c6349053c444c2eab9a47f5c366068c8f3a8ed3b8a9",
"8f6c0531ab1b38dd71bdc0c3a1374fc0fe317421aea4ef0b875587d234581b1c",
"cd4a2976730a4d94c4117a4e790828c3898749cb65fb7a9659d64f203161d087",
"86b72fa569c548e9a7f3640f154ebb54ee0... | 1.383333 |
chembl:1495379 | CCOC(=O)C1CCN(C(=O)C2COc3ccccc3C2)CC1 | 2ccf246f5ae4cb487453f384b062e386e539f87d8d9757684acc35a6cfffe743 | [
"Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C)CC1",
"CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(OC)c(Cl)c4)C3)c21",
"Cc1ccc(NC(=O)C2CCCN(C(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)C2)c(Cl)c1",
"Cc1ccc(C)c(N2CCN(C(=O)CN3CCSc4ccccc43)CC2)c1",
"Cc1nc(-c2ccccc2)sc1CCNS(=O)(=O)c1ccc(Br)cc1",
"CCC(CC)C(=O)Nc1c... | [
"61d8eafe9e4621906aec6a086bb7b5c2dceeed40150189e560a03ec8318cec5b",
"4a206435d49b8a7b5f66c9943e2549b1510fb8a9bf699b926855d8f5c95c185e",
"bdd796aef7aeffd6e3a6f9666c360e12cba128b9667100792fafe7c5fb24a7a7",
"a95699febe3309e98be181c82fb861af740bc99b7cb285705155365209f0e011",
"b35a6586364adaf32ba71278862a8f98709... | 1.383333 |
chembl:1495379 | CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3OC)sc2c1 | 7152a3f8a35fb6855b08417c213ae6878d6ee41461c3f374461b8816ab5fee66 | [
"Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C)CC1",
"CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(OC)c(Cl)c4)C3)c21",
"Cc1ccc(NC(=O)C2CCCN(C(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)C2)c(Cl)c1",
"Cc1ccc(C)c(N2CCN(C(=O)CN3CCSc4ccccc43)CC2)c1",
"Cc1nc(-c2ccccc2)sc1CCNS(=O)(=O)c1ccc(Br)cc1",
"CCC(CC)C(=O)Nc1c... | [
"61d8eafe9e4621906aec6a086bb7b5c2dceeed40150189e560a03ec8318cec5b",
"4a206435d49b8a7b5f66c9943e2549b1510fb8a9bf699b926855d8f5c95c185e",
"bdd796aef7aeffd6e3a6f9666c360e12cba128b9667100792fafe7c5fb24a7a7",
"a95699febe3309e98be181c82fb861af740bc99b7cb285705155365209f0e011",
"b35a6586364adaf32ba71278862a8f98709... | 1.383333 |
chembl:1495379 | CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3OC)sc2c1 | 7152a3f8a35fb6855b08417c213ae6878d6ee41461c3f374461b8816ab5fee66 | [
"Cc1cc(NC(=O)Nc2csc3c2CCCC3)ccc1Br",
"O=C1CSC2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccc(F)cc1",
"COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(C)cc3)c2=O)OCO4)cc1",
"O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cccc(O)c1",
"CCc1ccc(NCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1",
"N#Cc1nc(C=Cc2ccc(F)cc2)oc1NCc1ccc(F)cc1",
"Cc1cc2nnc(SC... | [
"0582ed49483e6ad01deb641e0066e654f66b235957b5ea2af34e7077b8dcdb8d",
"45317d1c48d3370314c3a6564d6a89a64cea2fd3b44c1cd9b528d1069fc02339",
"ed1d3bd2452e2ce67fd48e6f11cef56a3e683b45d2e24e2e9c93efc051b69c6b",
"851289bee9ed2b4a1fa207d23284c3df0f88a4706608fb5e733cbb3728980615",
"8209c23c7d444377e134dfbe7a20d48eccb... | 1.383333 |
chembl:1495379 | CCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1 | b281c0a7090f5b7393a0a6e3518f2a7213195a229048fcb37b31ead1ec502c95 | [
"Cc1cc(NC(=O)Nc2csc3c2CCCC3)ccc1Br",
"O=C1CSC2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccc(F)cc1",
"COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(C)cc3)c2=O)OCO4)cc1",
"O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cccc(O)c1",
"CCc1ccc(NCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1",
"N#Cc1nc(C=Cc2ccc(F)cc2)oc1NCc1ccc(F)cc1",
"Cc1cc2nnc(SC... | [
"0582ed49483e6ad01deb641e0066e654f66b235957b5ea2af34e7077b8dcdb8d",
"45317d1c48d3370314c3a6564d6a89a64cea2fd3b44c1cd9b528d1069fc02339",
"ed1d3bd2452e2ce67fd48e6f11cef56a3e683b45d2e24e2e9c93efc051b69c6b",
"851289bee9ed2b4a1fa207d23284c3df0f88a4706608fb5e733cbb3728980615",
"8209c23c7d444377e134dfbe7a20d48eccb... | 1.383333 |
chembl:1495379 | CCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1 | b281c0a7090f5b7393a0a6e3518f2a7213195a229048fcb37b31ead1ec502c95 | [
"Cc1nc2c(C(=O)NCc3ccccc3)cnn2c(C)c1Cc1ccc(F)cc1",
"CCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21",
"CCN(C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccc(OC)cc1",
"CC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1",
"COc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)o2)cc1",
"CCOC(=O)c1cccc(Nc2cc(-c3ccccc3)ncn2)c1",
... | [
"e244ff58b1c37a7f2625e5b3856cfdef509b175320c60b8f27d2d5ae9eb827a5",
"55b2d83aca7ce31c6ed511c79e9a7041ee615176429a4088a9a8e533a0574446",
"0bef7bc105887dd1bc2011e6ff52982445616ec596d3db88a090721aa7bcf2de",
"47b4f6b84387978ff53ece4701e3f125eb0e3e1a6b9334ea9001625b1e6af5bc",
"58ff1b26fc8498e7997e56a7c147ce15da5... | 1.383333 |
chembl:1495379 | COC(=O)c1cc2sccc2n1Cc1nc(-c2ccc(C)cc2)oc1C | 063cce4b6cdb230566d19ab3323f0f49a8264ec6a6eba4234ce5476f047b8fd1 | [
"Cc1nc2c(C(=O)NCc3ccccc3)cnn2c(C)c1Cc1ccc(F)cc1",
"CCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21",
"CCN(C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccc(OC)cc1",
"CC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1",
"COc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)o2)cc1",
"CCOC(=O)c1cccc(Nc2cc(-c3ccccc3)ncn2)c1",
... | [
"e244ff58b1c37a7f2625e5b3856cfdef509b175320c60b8f27d2d5ae9eb827a5",
"55b2d83aca7ce31c6ed511c79e9a7041ee615176429a4088a9a8e533a0574446",
"0bef7bc105887dd1bc2011e6ff52982445616ec596d3db88a090721aa7bcf2de",
"47b4f6b84387978ff53ece4701e3f125eb0e3e1a6b9334ea9001625b1e6af5bc",
"58ff1b26fc8498e7997e56a7c147ce15da5... | 1.383333 |
chembl:1495379 | COC(=O)c1cc2sccc2n1Cc1nc(-c2ccc(C)cc2)oc1C | 063cce4b6cdb230566d19ab3323f0f49a8264ec6a6eba4234ce5476f047b8fd1 | [
"O=C1CSC2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1cccc(F)c1",
"O=C(c1ccco1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1",
"O=C(COCc1cc(-c2cccs2)on1)NCc1ccccc1Cl",
"CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(CC)cc3)cc12",
"Cc1cc(C)cc(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1",
"CC(C)COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]... | [
"0797a8e8692710792a72120ebd0aedde43a97d8f58ef117a5365a9295dbf5cf6",
"6179169cd29ddb58eefd9040f79508b36443e7fb8cb3a8c4fb16f30f1dc463f8",
"d700388287a0b6c4e361eed8940394918697b88b972f4051e1d1fc7cc977a136",
"3c518ecdff25c0c6d46791b1c4a03a655304b06053ffe475a3a6216f60ea9129",
"839797a8f12868f1c1340814d929d1e9b43... | 1.383333 |
chembl:1495379 | Cc1c(Cl)cccc1NC(=O)Cn1nc(C)c2sc3ccccc3c2c1=O | 67928d43e60d0eb8f8e696242dfd22a8c4b935bdbf8341dad56d2ac82aa05fa4 | [
"O=C1CSC2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1cccc(F)c1",
"O=C(c1ccco1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1",
"O=C(COCc1cc(-c2cccs2)on1)NCc1ccccc1Cl",
"CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(CC)cc3)cc12",
"Cc1cc(C)cc(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1",
"CC(C)COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]... | [
"0797a8e8692710792a72120ebd0aedde43a97d8f58ef117a5365a9295dbf5cf6",
"6179169cd29ddb58eefd9040f79508b36443e7fb8cb3a8c4fb16f30f1dc463f8",
"d700388287a0b6c4e361eed8940394918697b88b972f4051e1d1fc7cc977a136",
"3c518ecdff25c0c6d46791b1c4a03a655304b06053ffe475a3a6216f60ea9129",
"839797a8f12868f1c1340814d929d1e9b43... | 1.383333 |
chembl:1495379 | Cc1c(Cl)cccc1NC(=O)Cn1nc(C)c2sc3ccccc3c2c1=O | 67928d43e60d0eb8f8e696242dfd22a8c4b935bdbf8341dad56d2ac82aa05fa4 | [
"Cc1cccc(-c2nc3nc(C)cc(NC(C)c4ccccc4)n3n2)c1",
"Cc1ccc2[nH]c(SCc3nc(-c4ccccc4C)no3)nc2c1",
"CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc2c1CCC(C)C2",
"Cc1cccc(-n2ccnc2SCC(=O)Nc2cccc3ccccc23)c1",
"C=CCc1ccccc1OCCn1c(C2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21",
"CCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(C)c3)c2)cc1",
"Cc1cc... | [
"d1254e9848fd5cc9f4e7054a735e8718c0cac5139e0e88355375eb265ca1d78d",
"593be7decec54b354f89891b7f192602367ac438ec990aa3f4bd1cd81d09bd7f",
"4b19ce4a758431fa6f70993c76ee11032fd7af77cdadaa2a823fbe3ad72dc9d9",
"bb26176316e9f174e0e1b53982ef3f7718cef34807e983bd02c791e2479bfa50",
"bcc09008078a7c7c4d13382e8146e00a51b... | 1.383333 |
chembl:1495381 | CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 0dce28cb9eceafb3ed8c39871f31d4e999de41da2a7f92eb912bb9ecff5a83d0 | [
"O=NN(CCCl)C(=O)NCCCl",
"C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
"N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2",
"CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN",
"O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c... | [
"e01289c2c6291866f26656b86560bdc3f11078a88e534352051bf20f06d1796a",
"de3612fc0f969c211575f32966d20cc95265cb0c7c4253e06606274cc00d1770",
"43037b739b5cfa37ef41576c532ab39a634e960cc7b57870bc991385ed26e511",
"1f06a9e1dd2e143a1407c0fbe9d97c6800287b84605b650bdd2fde230a2240aa",
"fc7ce18287f2dccab9615a097f06380b6dd... | 1.383333 |
chembl:1495381 | CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 0dce28cb9eceafb3ed8c39871f31d4e999de41da2a7f92eb912bb9ecff5a83d0 | [
"O=c1[nH]c(O)cn1N=Cc1ccc([N+](=O)[O-])o1",
"NC12CC3CC(CC(C3)C1)C2",
"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O",
"OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1",
"C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
"C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C... | [
"ae6114fb4b69a4db8d6685be6030113e2ecf8b1f1588d1451f69b0a45d7d8436",
"7a4d9c210824da5713052fe54c9632224b5fb38b7401f407ac7a5312e48b504d",
"20148d1ede7805526f2c2ddbd256e3f64e9a858eda2158cf0a15162a10d26888",
"ed9181751e8ab33a33bc4cb8dd372e4a64c836cd28497dc31649eb8e4f22d6d0",
"0572cbe1b3a08a840f9ee7ef9a62cae9958... | 1.383333 |
chembl:1495381 | NCC(CC(=O)O)c1ccc(Cl)cc1 | 54b254f06cc960c4243480c1389150265a55834f12bab7174f0443476987ed5a | [
"O=c1[nH]c(O)cn1N=Cc1ccc([N+](=O)[O-])o1",
"NC12CC3CC(CC(C3)C1)C2",
"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O",
"OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1",
"C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
"C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C... | [
"ae6114fb4b69a4db8d6685be6030113e2ecf8b1f1588d1451f69b0a45d7d8436",
"7a4d9c210824da5713052fe54c9632224b5fb38b7401f407ac7a5312e48b504d",
"20148d1ede7805526f2c2ddbd256e3f64e9a858eda2158cf0a15162a10d26888",
"ed9181751e8ab33a33bc4cb8dd372e4a64c836cd28497dc31649eb8e4f22d6d0",
"0572cbe1b3a08a840f9ee7ef9a62cae9958... | 1.366691 |
chembl:1495381 | NCC(CC(=O)O)c1ccc(Cl)cc1 | 54b254f06cc960c4243480c1389150265a55834f12bab7174f0443476987ed5a | [
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1",
"C[N+](C)(C)CC(O)CC(=O)O",
"CC(N)C12CC3CC(CC(C3)C1)C2",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"CCCN(CCc1cccs1)[C@H]1CC... | [
"260a33b490e4aa376aae2baab317e1f51410ff5c602213eb730b351c468a6a33",
"76003f2212a5de6157ea8a8a92024a61a7b3b368a2b855bc88f6a631cdec4bba",
"d398c4893b3a70adf60f4b116e74c69e83bd3cb1db98314e6489b0abfdf7f72f",
"6039bad85263c087514b34caa92e0c7a678f98c5dd929f80d91119f4893d7d35",
"3d5b3416c24909c52c0be2fd145d0fc4cc9... | 1.366691 |
chembl:1495381 | NCCCC(N)CC(=O)NCC1NC(=O)C(CO)NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC1=O | 535a609a695f142db156b803cbad629fc0c1e2b842917f78b20632040ead331c | [
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1",
"C[N+](C)(C)CC(O)CC(=O)O",
"CC(N)C12CC3CC(CC(C3)C1)C2",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"CCCN(CCc1cccs1)[C@H]1CC... | [
"260a33b490e4aa376aae2baab317e1f51410ff5c602213eb730b351c468a6a33",
"76003f2212a5de6157ea8a8a92024a61a7b3b368a2b855bc88f6a631cdec4bba",
"d398c4893b3a70adf60f4b116e74c69e83bd3cb1db98314e6489b0abfdf7f72f",
"6039bad85263c087514b34caa92e0c7a678f98c5dd929f80d91119f4893d7d35",
"3d5b3416c24909c52c0be2fd145d0fc4cc9... | 1.340024 |
chembl:1495381 | NCCCC(N)CC(=O)NCC1NC(=O)C(CO)NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC1=O | 535a609a695f142db156b803cbad629fc0c1e2b842917f78b20632040ead331c | [
"CCn1c(O)c(-c2ccccc2)[nH]c1=O",
"COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC",
"CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C",
"O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1",
"CC(C)NCC(O)COc... | [
"a50d3e78fd8a77473a42dd9c9969d6467e502678774befa56e15dad12b0e34be",
"443f2c577d032a348ebe950d94feda476fdc70e5a7d4b229c324cb12547f528c",
"cd8ce3304e71816a28b3deddd004950b418180e40a67114bd342661d388d9f11",
"7a44fe9e062367594e5a71185bd8c555698bbc9d8b79b6c2b10dfc3f13da91b2",
"e3e17968e84eb538a90345b7d43a899885e... | 1.340024 |
chembl:1495381 | C[C@](N)(Cc1ccc(O)cc1)C(=O)O | 320dda16be794dc2acb20116e0aa735b230320614f304bbd98f10aec28166712 | [
"CCn1c(O)c(-c2ccccc2)[nH]c1=O",
"COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC",
"CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C",
"O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1",
"CC(C)NCC(O)COc... | [
"a50d3e78fd8a77473a42dd9c9969d6467e502678774befa56e15dad12b0e34be",
"443f2c577d032a348ebe950d94feda476fdc70e5a7d4b229c324cb12547f528c",
"cd8ce3304e71816a28b3deddd004950b418180e40a67114bd342661d388d9f11",
"7a44fe9e062367594e5a71185bd8c555698bbc9d8b79b6c2b10dfc3f13da91b2",
"e3e17968e84eb538a90345b7d43a899885e... | 1.335002 |
chembl:1495381 | C[C@](N)(Cc1ccc(O)cc1)C(=O)O | 320dda16be794dc2acb20116e0aa735b230320614f304bbd98f10aec28166712 | [
"O=C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1O",
"COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC",
"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1",
"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(... | [
"f671be63fcfbef5162e1dbba20214612ef31c1e8daef460b17ecfbc1f6575f79",
"7019059fe3be475fd1ebe6877c8c122d276a639dea919aa34de48b7e4de6d5f8",
"61ae95a8abb0cc2657e20f9e2100bdddda5a2dca8900272473b504c2f06d2b7f",
"a3bf86ce92b1b824afd2bad2ee665b951d2e0ce6b5e9bf58b6bbce79514bc909",
"f08f09c0758065ab75019b3d29b40263e69... | 1.335002 |
chembl:1495381 | CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 | 7157915cf88dfcf8445fc1b77d2fc028589fb0465362d5c1ebccb6ff54ecd670 | [
"O=C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1O",
"COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC",
"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1",
"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(... | [
"f671be63fcfbef5162e1dbba20214612ef31c1e8daef460b17ecfbc1f6575f79",
"7019059fe3be475fd1ebe6877c8c122d276a639dea919aa34de48b7e4de6d5f8",
"61ae95a8abb0cc2657e20f9e2100bdddda5a2dca8900272473b504c2f06d2b7f",
"a3bf86ce92b1b824afd2bad2ee665b951d2e0ce6b5e9bf58b6bbce79514bc909",
"f08f09c0758065ab75019b3d29b40263e69... | 1.315 |
chembl:1495381 | CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 | 7157915cf88dfcf8445fc1b77d2fc028589fb0465362d5c1ebccb6ff54ecd670 | [
"CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O",
"COc1cc(NC(C)CCCN)c2ncccc2c1",
"CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1",
"O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl",
"Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1",
"COC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(... | [
"abc9663f7e41c2efc6600fb04489241757bc7b0f2e7cb54b24d86d33afc3f889",
"942369baf9634a446af63688aa2e83e2aae903f8a8e78abe6dbebbf41fe22ea5",
"0cc8de4ef5a793602fa1d429f7f1f35ab29d787299bf52e63c1e9c5885e3fc31",
"9c0d4dcb66afee9fc67021976c56fe111260d5c229e9f14ae5cb7fd11807d631",
"746f2299bdd1a4a2dac7259978d182d4f61... | 1.315 |
chembl:1495381 | NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | c402a4f69a26a14c3f131822923d7eb630e3c1b6cf140f78967e62b8855da6b1 | [
"CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O",
"COc1cc(NC(C)CCCN)c2ncccc2c1",
"CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1",
"O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl",
"Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1",
"COC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(... | [
"abc9663f7e41c2efc6600fb04489241757bc7b0f2e7cb54b24d86d33afc3f889",
"942369baf9634a446af63688aa2e83e2aae903f8a8e78abe6dbebbf41fe22ea5",
"0cc8de4ef5a793602fa1d429f7f1f35ab29d787299bf52e63c1e9c5885e3fc31",
"9c0d4dcb66afee9fc67021976c56fe111260d5c229e9f14ae5cb7fd11807d631",
"746f2299bdd1a4a2dac7259978d182d4f61... | 1.313332 |
chembl:1495381 | NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | c402a4f69a26a14c3f131822923d7eb630e3c1b6cf140f78967e62b8855da6b1 | [
"COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2",
"CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O",
"C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1",
"CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1",
"CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H... | [
"ebda873e14be85b4c6c5944e95e8bc6fd8d7cbc1a294087c46559ecb0befc9b0",
"06eda37cabdeb0d6a1a2bee5bd5f06477fca3b33dd16648fada5ad7767f4112e",
"f99cb62860a4576f9af9481798e68a5b3b7ab84b56b907711c93140992961586",
"585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4",
"019c834b618ee47a291505ba51184f75c91... | 1.313332 |
chembl:1495381 | CO[C@@]1(NC(O)=c2sc(=C(C(N)=O)C(=O)O)s2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | 7ae9b14df74399be5ffe642cab5179bf816f85307657617dda2885b89ff9684c | [
"COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2",
"CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O",
"C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1",
"CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1",
"CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H... | [
"ebda873e14be85b4c6c5944e95e8bc6fd8d7cbc1a294087c46559ecb0befc9b0",
"06eda37cabdeb0d6a1a2bee5bd5f06477fca3b33dd16648fada5ad7767f4112e",
"f99cb62860a4576f9af9481798e68a5b3b7ab84b56b907711c93140992961586",
"585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4",
"019c834b618ee47a291505ba51184f75c91... | 1.313332 |
chembl:1495381 | CO[C@@]1(NC(O)=c2sc(=C(C(N)=O)C(=O)O)s2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | 7ae9b14df74399be5ffe642cab5179bf816f85307657617dda2885b89ff9684c | [
"CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O",
"CC(C)=c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1=CCC(O)CC(O)CC(=O)O",
"CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1",
"Oc1c(C2=CC[C@@H](c3ccc(Cl)cc3)CC2)c(O)c2ccccc2c1O",
"CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1",
"... | [
"9e032540c460ffed7b732846f5a5598d5eb3b0ae338c7c7a91c60d4770c7a4fe",
"39f4f0cd78d36e6a399765368d8847de3dca74e7f3309664320f72e5b9031f59",
"d8f3c16b0bf513760dd92d6fa27a6fe5640222ac96762f439f7f2b31b473cb2d",
"33f53327e14f2fca086c5ba098be6549a673729e7b7c0bb687f2fa3c51284fa9",
"9d4f58ccf3f7958ac4244151c8cfc7683bc... | 1.313332 |
chembl:1495381 | CN1C(=O)OC(C)(C)C1=O | cd89f9e43020b808ff4ea1199fe92727544ff5dbe44100e9b7abb1b4bd5c17a0 | [
"CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O",
"CC(C)=c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1=CCC(O)CC(O)CC(=O)O",
"CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1",
"Oc1c(C2=CC[C@@H](c3ccc(Cl)cc3)CC2)c(O)c2ccccc2c1O",
"CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1",
"... | [
"9e032540c460ffed7b732846f5a5598d5eb3b0ae338c7c7a91c60d4770c7a4fe",
"39f4f0cd78d36e6a399765368d8847de3dca74e7f3309664320f72e5b9031f59",
"d8f3c16b0bf513760dd92d6fa27a6fe5640222ac96762f439f7f2b31b473cb2d",
"33f53327e14f2fca086c5ba098be6549a673729e7b7c0bb687f2fa3c51284fa9",
"9d4f58ccf3f7958ac4244151c8cfc7683bc... | 1.309999 |
chembl:1495381 | CN1C(=O)OC(C)(C)C1=O | cd89f9e43020b808ff4ea1199fe92727544ff5dbe44100e9b7abb1b4bd5c17a0 | [
"CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1",
"C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1)CC(=O)CC4",
"COC(=O)C1C=C2CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13",
"O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)... | [
"5de250d60240e7314fe3873d75a100ce880de3fe428ae4d9a763d9bcce8faccf",
"14dd83d6a18e20cb851588152333b03a5a8d582b0bc5eed3a96a7ec41ed6c6c8",
"bc9c4688bfe0f7e3d024f41ee8a45fe2541800877ab05522a6fbeb971482cf86",
"5446fe4235f401221b5f21a5b86398830713cac9adf87e01e93d3d26b93441b1",
"69f8184e6fc2c04ef9614ac93a7c86ed618... | 1.309999 |
chembl:1495381 | NCCC(O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]1O | 02e679d0ee3e03deca7c11bc0ebee2f13df85341d60ed8b371a80ba247b41a72 | [
"CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1",
"C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1)CC(=O)CC4",
"COC(=O)C1C=C2CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13",
"O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)... | [
"5de250d60240e7314fe3873d75a100ce880de3fe428ae4d9a763d9bcce8faccf",
"14dd83d6a18e20cb851588152333b03a5a8d582b0bc5eed3a96a7ec41ed6c6c8",
"bc9c4688bfe0f7e3d024f41ee8a45fe2541800877ab05522a6fbeb971482cf86",
"5446fe4235f401221b5f21a5b86398830713cac9adf87e01e93d3d26b93441b1",
"69f8184e6fc2c04ef9614ac93a7c86ed618... | 1.30836 |
chembl:1495381 | NCCC(O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]1O | 02e679d0ee3e03deca7c11bc0ebee2f13df85341d60ed8b371a80ba247b41a72 | [
"CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1",
"COc1ccc(-c2cc(=S)ss2)cc1",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1",
"CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12",
"CCC(CO)NCCNC(CC)CO",
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",
"CCC(C)C(=O)O[C@H]1C[C@@H]... | [
"17b51671343d928ad652ad0ebc180a9aa73a03cfdf61aeeadcef3f06c122236c",
"1226b1d39aa0c6f613f80cb135a1723010847a87c5f6de4a86d911c078a97034",
"54cd1c02669cc70baa89592932aaf4f2f30ea976b8d55088b4dcdcd8d15d094f",
"c012bab0e8052c0d79bb444f18ad7e078c62f45785027015209c4f422eea32a6",
"b4e6c0b5852caee87ab1197a2d1483d2723... | 1.30836 |
chembl:1495381 | CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1 | 3a5dfbc3a4eab0e289e932c47f223dd81332e2745471d9f9d9ffc545a33d0fdc | [
"CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1",
"COc1ccc(-c2cc(=S)ss2)cc1",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1",
"CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12",
"CCC(CO)NCCNC(CC)CO",
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",
"CCC(C)C(=O)O[C@H]1C[C@@H]... | [
"17b51671343d928ad652ad0ebc180a9aa73a03cfdf61aeeadcef3f06c122236c",
"1226b1d39aa0c6f613f80cb135a1723010847a87c5f6de4a86d911c078a97034",
"54cd1c02669cc70baa89592932aaf4f2f30ea976b8d55088b4dcdcd8d15d094f",
"c012bab0e8052c0d79bb444f18ad7e078c62f45785027015209c4f422eea32a6",
"b4e6c0b5852caee87ab1197a2d1483d2723... | 1.301669 |
chembl:1495381 | CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1 | 3a5dfbc3a4eab0e289e932c47f223dd81332e2745471d9f9d9ffc545a33d0fdc | [
"CCC(=O)NCCC1CCc2ccc3c(c21)CCO3",
"N[C@@H]1C[C@H]1c1ccccc1",
"CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)C(C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)C(C)C(=O)C(C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C",
"CC12CC3CC(C)(C1)CC(N)(C3)C2",
"O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1... | [
"f7240b11ddd793afc088cceaaa8722e7ee263f19e07760685918d638b6fa497e",
"ccec7aadc39f9cafe15d1e3343e70367cf31be67e98eccc0901fb88defc32b29",
"72e39f827c46811eda7d86f286cd9d75396c080346ad9127dc770b5b0b27bfc8",
"0afd1a68ae2979847f2fe8c6289b56d5ae3344b3dccb36d840cdc4248a6c7dfa",
"20b6f607ab288f31049f28fe1cab07969c4... | 1.301669 |
chembl:1495381 | CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O | 998af888aecc9defbdebbfb4716e57a53de2259845d6afacfa14fd14fac35884 | [
"CCC(=O)NCCC1CCc2ccc3c(c21)CCO3",
"N[C@@H]1C[C@H]1c1ccccc1",
"CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)C(C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)C(C)C(=O)C(C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C",
"CC12CC3CC(C)(C1)CC(N)(C3)C2",
"O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1... | [
"f7240b11ddd793afc088cceaaa8722e7ee263f19e07760685918d638b6fa497e",
"ccec7aadc39f9cafe15d1e3343e70367cf31be67e98eccc0901fb88defc32b29",
"72e39f827c46811eda7d86f286cd9d75396c080346ad9127dc770b5b0b27bfc8",
"0afd1a68ae2979847f2fe8c6289b56d5ae3344b3dccb36d840cdc4248a6c7dfa",
"20b6f607ab288f31049f28fe1cab07969c4... | 1.301669 |
chembl:1495381 | CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O | 998af888aecc9defbdebbfb4716e57a53de2259845d6afacfa14fd14fac35884 | [
"CC(C)NCC(O)COc1cccc2[nH]ccc12",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C",
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",
"CC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1",
"Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1",
"C... | [
"3200e21c07d2e884bab5722a11aadfa19d7a13466dbaf6454f0ba48c30ee1e52",
"058fcb4401d5445aba54505b0443fbd8962808926d5eb407cb7a2ffffad3e7b8",
"6617af967cd68e3b53d4c2dc434347b83678e923789cc048930e5ce6038b88a9",
"49362447499025b3a50ade936e93a403964703bf3d8dbb9f3735d26b5802ba51",
"a7ccdb0038d81e046e2d53704e8eecbbcfa... | 1.301669 |
chembl:1495381 | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 | 84cf9adee0da2f23cf77dbc66cf38133b6f0997950feeb6901724a4972ef5fc4 | [
"CC(C)NCC(O)COc1cccc2[nH]ccc12",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C",
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",
"CC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1",
"Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1",
"C... | [
"3200e21c07d2e884bab5722a11aadfa19d7a13466dbaf6454f0ba48c30ee1e52",
"058fcb4401d5445aba54505b0443fbd8962808926d5eb407cb7a2ffffad3e7b8",
"6617af967cd68e3b53d4c2dc434347b83678e923789cc048930e5ce6038b88a9",
"49362447499025b3a50ade936e93a403964703bf3d8dbb9f3735d26b5802ba51",
"a7ccdb0038d81e046e2d53704e8eecbbcfa... | 1.301669 |
chembl:1495381 | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 | 84cf9adee0da2f23cf77dbc66cf38133b6f0997950feeb6901724a4972ef5fc4 | [
"CN(C)CCOC(C)(c1ccccc1)c1ccccn1",
"CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1",
"CN(C)CCC(c1ccc(Br)cc1)c1ccccn1",
"CNC1(C)C2CCC(C2)C1(C)C",
"NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
"CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1",
"O=c1[nH]c(O)cn1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1"
] | [
"76cea950ade395609c1d1e8527f2bbfc1e1a47810161e75c2ebbc21b93509c1d",
"568d8466aaefbe99b131ad915e3ce7f0b929f233b0ce6cd700e38b176cfc3109",
"22d2601d6b3f43675940a360cffd4f4bf2fdb645a0ccd4fecff932024b71f204",
"361f19bc2deffca044e897063b127d90040e420bd869df37459c7c7dd6febb23",
"e72a9f67ca7cd5eaa1b63e1b4dceffc8f6b... | 1.301669 |
chembl:1495381 | CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | 545166968be95073c7bb1667aa40a86b076ffc7cc643dc5b29ed907e50796913 | [
"CN(C)CCOC(C)(c1ccccc1)c1ccccn1",
"CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1",
"CN(C)CCC(c1ccc(Br)cc1)c1ccccn1",
"CNC1(C)C2CCC(C2)C1(C)C",
"NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
"CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1",
"O=c1[nH]c(O)cn1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1"
] | [
"76cea950ade395609c1d1e8527f2bbfc1e1a47810161e75c2ebbc21b93509c1d",
"568d8466aaefbe99b131ad915e3ce7f0b929f233b0ce6cd700e38b176cfc3109",
"22d2601d6b3f43675940a360cffd4f4bf2fdb645a0ccd4fecff932024b71f204",
"361f19bc2deffca044e897063b127d90040e420bd869df37459c7c7dd6febb23",
"e72a9f67ca7cd5eaa1b63e1b4dceffc8f6b... | 1.301669 |
chembl:1495381 | CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | 545166968be95073c7bb1667aa40a86b076ffc7cc643dc5b29ed907e50796913 | [
"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"C[C@]12CC(C=O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
"COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12",
"CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1",
"CC(S)C(=O)NCC(=O)O",
"O=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@... | [
"fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab",
"274711b114d6c63d34bde87ff1c964d42ebbb0f3656e34efc28e3ad08661c032",
"122ca875f241b0bd02dbb2754eaf929f1731cc94f0af6918832dccbff9589201",
"02a8dd3c9491e91699224306b082c34996ebe28496fbe144c57685cabaeb83e1",
"de084a80eace962af11f50895166d127d14... | 1.301669 |
chembl:1495381 | Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O | d72a94465c4c23e7dd645975fa2475f74994520f6c59abc0a4d87c28e60489cc | [
"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"C[C@]12CC(C=O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
"COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12",
"CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1",
"CC(S)C(=O)NCC(=O)O",
"O=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@... | [
"fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab",
"274711b114d6c63d34bde87ff1c964d42ebbb0f3656e34efc28e3ad08661c032",
"122ca875f241b0bd02dbb2754eaf929f1731cc94f0af6918832dccbff9589201",
"02a8dd3c9491e91699224306b082c34996ebe28496fbe144c57685cabaeb83e1",
"de084a80eace962af11f50895166d127d14... | 1.301669 |
chembl:1495381 | Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O | d72a94465c4c23e7dd645975fa2475f74994520f6c59abc0a4d87c28e60489cc | [
"Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C",
"COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1",
"C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12",
"COC1C(=O)C(C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](OCCO)[C@H](OC)C2)CC... | [
"a7025a9926ae033a0f9fba33e76fbe6049b75d819751aa7043840e41aef915c2",
"735fefc9cee67392e2d261d352c601d87d65601854b1d8eb0df01e82b09fe5a5",
"f8a60f69e752fc792c7c5340cdc7443ef9dbcc267fed5742acfcdf698aa5daa2",
"5974cfaa759b178de8d8a6cd6ce1c641ddd12453472865c94e21e21c87d11919",
"4b2ffeaa43dc1d8eeea8f3e40c503c9bcb5... | 1.301669 |
chembl:1495381 | C=c1c(N)c(O)c2c(c1O)N1C[C@@H]3N[C@@H]3[C@]1(OC)C=2COC(N)=O | 9dedf3470d0abf1e8acf29f7c93e2357aca75a629ff35c8faa91222e1eb7d563 | [
"Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C",
"COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1",
"C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12",
"COC1C(=O)C(C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](OCCO)[C@H](OC)C2)CC... | [
"a7025a9926ae033a0f9fba33e76fbe6049b75d819751aa7043840e41aef915c2",
"735fefc9cee67392e2d261d352c601d87d65601854b1d8eb0df01e82b09fe5a5",
"f8a60f69e752fc792c7c5340cdc7443ef9dbcc267fed5742acfcdf698aa5daa2",
"5974cfaa759b178de8d8a6cd6ce1c641ddd12453472865c94e21e21c87d11919",
"4b2ffeaa43dc1d8eeea8f3e40c503c9bcb5... | 1.301669 |
chembl:1495381 | C=c1c(N)c(O)c2c(c1O)N1C[C@@H]3N[C@@H]3[C@]1(OC)C=2COC(N)=O | 9dedf3470d0abf1e8acf29f7c93e2357aca75a629ff35c8faa91222e1eb7d563 | [
"CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1",
"CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C",
"CC1(C)S[C@@H]2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O",
"CN(C)CCC=C1c2ccccc2C=Cc2ccccc21",
"CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C",
"CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1",
"CC(CS)C(=O)N1CCCC1C... | [
"6677521222479d853493c879a6afdec58642b5fe15455095d8162c72a5a5351d",
"8ff4b6324a457c57c099c820716a66d348b22787ef048d39e582f99f85e5290e",
"363459921cfa0ac9adef64362a7c1c6d09a6699f32a0b38b24389239ac8fdac5",
"63ae6f9fcd8280dc29d15abe4a0cd7ed5dd8dc203883afa3f81f49358a2e29b6",
"d4adf7552f483d90fa886b8fe192106aefb... | 1.301669 |
chembl:1495381 | CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN | 4237f0a3d5d661d2cc905b0016ad90897c3d9cd5c68199d2790cc905e96e99c4 | [
"CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1",
"CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C",
"CC1(C)S[C@@H]2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O",
"CN(C)CCC=C1c2ccccc2C=Cc2ccccc21",
"CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C",
"CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1",
"CC(CS)C(=O)N1CCCC1C... | [
"6677521222479d853493c879a6afdec58642b5fe15455095d8162c72a5a5351d",
"8ff4b6324a457c57c099c820716a66d348b22787ef048d39e582f99f85e5290e",
"363459921cfa0ac9adef64362a7c1c6d09a6699f32a0b38b24389239ac8fdac5",
"63ae6f9fcd8280dc29d15abe4a0cd7ed5dd8dc203883afa3f81f49358a2e29b6",
"d4adf7552f483d90fa886b8fe192106aefb... | 1.301669 |
chembl:1495381 | CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN | 4237f0a3d5d661d2cc905b0016ad90897c3d9cd5c68199d2790cc905e96e99c4 | [
"CC[N+](C)(C)c1cccc(O)c1",
"Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O",
"C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12",
"CNCC[C@H](Oc1cccc2ccccc12)c1cccs1",
"Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1",
"CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12",
"CC(C)CC1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc... | [
"69db1a99b58cde1b38031bcdd5dbe11b240d0f8168d1a30b378997790cab0083",
"000870d55d2ef975f98a7ff7e7724d621cc540d3054c11f1842c3b9120789565",
"d9d0c4def1475a1bbe0231f2c98d9b26c408232a4e2860f072e7daa251f66f46",
"4db02cee248d53ef2eee372bd4622496a3d18cb0702e907e778ba0b394598b3b",
"8dbce83dd566935f922113c4138af6a44f8... | 1.301669 |
chembl:1495381 | CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O | 099bb496a2367e42bbb22d30ed64bee0bf9b4068ffcbb008ad005dfff59239a8 | [
"CC[N+](C)(C)c1cccc(O)c1",
"Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O",
"C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12",
"CNCC[C@H](Oc1cccc2ccccc12)c1cccs1",
"Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1",
"CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12",
"CC(C)CC1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc... | [
"69db1a99b58cde1b38031bcdd5dbe11b240d0f8168d1a30b378997790cab0083",
"000870d55d2ef975f98a7ff7e7724d621cc540d3054c11f1842c3b9120789565",
"d9d0c4def1475a1bbe0231f2c98d9b26c408232a4e2860f072e7daa251f66f46",
"4db02cee248d53ef2eee372bd4622496a3d18cb0702e907e778ba0b394598b3b",
"8dbce83dd566935f922113c4138af6a44f8... | 1.301669 |
chembl:1495381 | CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O | 099bb496a2367e42bbb22d30ed64bee0bf9b4068ffcbb008ad005dfff59239a8 | [
"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1",
"c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1",
"CC(COc1ccccc1)N(CCCl)Cc1ccccc1",
"O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1",
"COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]",
"Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1",
"NC(=O)... | [
"b183455d10b475926ee0306a640071529e71fe52cf7cd7f95428b8fc6210cfb1",
"f2df0801f38ad301de10f2177ce4afdfb9caab385351809eb912f648e6c5346d",
"dee14dabba28e3d7550297365ad13c39bb0d615a7a96821e0755551123994fb9",
"64219f6117ea85fa4eca94c9a7403919763053f0c7a026dfe5d603389fc3b0ae",
"a2da43796b9807ddccd718a29e73ad445ca... | 1.301669 |
chembl:1495381 | CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | 356aff16676a881ca4c15464d8c14165cea1b56e5e421bf52da669c84214080a | [
"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1",
"c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1",
"CC(COc1ccccc1)N(CCCl)Cc1ccccc1",
"O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1",
"COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]",
"Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1",
"NC(=O)... | [
"b183455d10b475926ee0306a640071529e71fe52cf7cd7f95428b8fc6210cfb1",
"f2df0801f38ad301de10f2177ce4afdfb9caab385351809eb912f648e6c5346d",
"dee14dabba28e3d7550297365ad13c39bb0d615a7a96821e0755551123994fb9",
"64219f6117ea85fa4eca94c9a7403919763053f0c7a026dfe5d603389fc3b0ae",
"a2da43796b9807ddccd718a29e73ad445ca... | 1.301669 |
chembl:1495381 | CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | 356aff16676a881ca4c15464d8c14165cea1b56e5e421bf52da669c84214080a | [
"Cc1cccc(Nc2ccccc2C(=O)O)c1C",
"Clc1ccccc1CN1CCc2sccc2C1",
"OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
"OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1",
"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1",
"CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1",
"CC(O)(CS(=O)(=O)c1ccc(F... | [
"f89527be40a74e4a72baa624226cc755d59be2b0d89e85242701154b8f35c608",
"b4deb2b1185ec63d3ffd867b6a8ee957d9362a40fd3bb27ad61827dabca0a989",
"cfbfc6b5f7b7223487be68acecdf0ad7dc2500b8f06225352dedaba31926c674",
"a5676b91817830c101143b1093d6cab29b54a9b0186b894d3511c7e08abb2000",
"12d9d39c077d23320baf92589e2c44eb440... | 1.301669 |
chembl:1495381 | CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O | c0196cb784b1ae728a4df1c140d80a221cd03b40636ec5a1b3d5863977937c73 | [
"Cc1cccc(Nc2ccccc2C(=O)O)c1C",
"Clc1ccccc1CN1CCc2sccc2C1",
"OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
"OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1",
"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1",
"CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1",
"CC(O)(CS(=O)(=O)c1ccc(F... | [
"f89527be40a74e4a72baa624226cc755d59be2b0d89e85242701154b8f35c608",
"b4deb2b1185ec63d3ffd867b6a8ee957d9362a40fd3bb27ad61827dabca0a989",
"cfbfc6b5f7b7223487be68acecdf0ad7dc2500b8f06225352dedaba31926c674",
"a5676b91817830c101143b1093d6cab29b54a9b0186b894d3511c7e08abb2000",
"12d9d39c077d23320baf92589e2c44eb440... | 1.301669 |
chembl:1495381 | CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O | c0196cb784b1ae728a4df1c140d80a221cd03b40636ec5a1b3d5863977937c73 | [
"CC(CN1c2ccccc2Sc2ccccc21)N(C)C",
"C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
"CC#C[C@]1(O)CC[C@H]2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)C[C@@]21C",
"CCC(C(N)=O)N1CCCC1=O",
"COc1cc(C(=O)NS(=O)(=O... | [
"3c9fb5c79d0841be4c3bd1ead4522910967a0da7c8c9cf84a868903b38b3a9f9",
"20044d9230bda42860d08ed4a7c21b1d4df6619944e45549656034d580679e91",
"4ede5455a7ce07630f06bc3aa56a4d757ea8f9f29585073a32d016735d961543",
"f8027358c148b652c662d453b64bbc40e7ce3a9fe2f0b056fc1b19d29cf0bae9",
"5ed679d9e097b0d28a94d45b8947ca87d4a... | 1.301669 |
chembl:1495381 | CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)C[C@@H]2CCC[C@@H]21 | 1b5d12f40732943e6c7b7a3f4c98d5afcbe9c15bd807ea7167df7673ea02700d | [
"CC(CN1c2ccccc2Sc2ccccc21)N(C)C",
"C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
"CC#C[C@]1(O)CC[C@H]2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)C[C@@]21C",
"CCC(C(N)=O)N1CCCC1=O",
"COc1cc(C(=O)NS(=O)(=O... | [
"3c9fb5c79d0841be4c3bd1ead4522910967a0da7c8c9cf84a868903b38b3a9f9",
"20044d9230bda42860d08ed4a7c21b1d4df6619944e45549656034d580679e91",
"4ede5455a7ce07630f06bc3aa56a4d757ea8f9f29585073a32d016735d961543",
"f8027358c148b652c662d453b64bbc40e7ce3a9fe2f0b056fc1b19d29cf0bae9",
"5ed679d9e097b0d28a94d45b8947ca87d4a... | 1.301669 |
chembl:1495381 | CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)C[C@@H]2CCC[C@@H]21 | 1b5d12f40732943e6c7b7a3f4c98d5afcbe9c15bd807ea7167df7673ea02700d | [
"CN(C)CCCN1c2ccccc2CCc2ccccc21",
"COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2",
"CC(C)C1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12",
"CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O",
"C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC... | [
"7b7f78b53f36f8fd1e40b42a744aad2b4dd26be06e7cb7ca9c6da2b49a03a61d",
"943858a46c39f18547ef3605e1570a20fc0a2e868c2e07c46c0c52de6a6564da",
"c9954c3348e946c609abe04050f846d1ca182ba5e8bc2d806621fe076e4a523a",
"b6d942e5717f6a27d6b76816560b092df1a797f1e3535f05c5ba53c804928578",
"7802e211dc87cc2768a1284b7dfc61c8321... | 1.301669 |
chembl:1495381 | CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN | d046a859721ff024e24aca6d19d2be8cf970c36ab2c976483f64c85968b682f3 | [
"CN(C)CCCN1c2ccccc2CCc2ccccc21",
"COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2",
"CC(C)C1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12",
"CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O",
"C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC... | [
"7b7f78b53f36f8fd1e40b42a744aad2b4dd26be06e7cb7ca9c6da2b49a03a61d",
"943858a46c39f18547ef3605e1570a20fc0a2e868c2e07c46c0c52de6a6564da",
"c9954c3348e946c609abe04050f846d1ca182ba5e8bc2d806621fe076e4a523a",
"b6d942e5717f6a27d6b76816560b092df1a797f1e3535f05c5ba53c804928578",
"7802e211dc87cc2768a1284b7dfc61c8321... | 1.301669 |
chembl:1495381 | CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN | d046a859721ff024e24aca6d19d2be8cf970c36ab2c976483f64c85968b682f3 | [
"CN1CCN2c3ncccc3Cc3ccccc3C2C1",
"CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2",
"CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21",
"OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1",
"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O",
"CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C",
"OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"... | [
"7a89e38eab49707fc73c5e0a897393d7f10a610fc293174c355e41ea9ac6cbf6",
"0e51f6835a74fcd2b8833a9c373d44d766eccdfb6279ae91f17d1843a836436f",
"49600045a03da268e5712bd6ae0a9d19d38410ed3ac88bd2c062e013ddc2c593",
"15c073a3fa73364c72cf71d5cdb87c81c54aac5a791eeedb5b25a4e1d035a998",
"5427d41ce55da3d3a555c0d59544af66d3d... | 1.301669 |
chembl:1495381 | CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 60c08705f47545662d444630a54776995496a4f2413536e00e2cf6741f36afcf | [
"CN1CCN2c3ncccc3Cc3ccccc3C2C1",
"CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2",
"CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21",
"OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1",
"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O",
"CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C",
"OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"... | [
"7a89e38eab49707fc73c5e0a897393d7f10a610fc293174c355e41ea9ac6cbf6",
"0e51f6835a74fcd2b8833a9c373d44d766eccdfb6279ae91f17d1843a836436f",
"49600045a03da268e5712bd6ae0a9d19d38410ed3ac88bd2c062e013ddc2c593",
"15c073a3fa73364c72cf71d5cdb87c81c54aac5a791eeedb5b25a4e1d035a998",
"5427d41ce55da3d3a555c0d59544af66d3d... | 1.301669 |
chembl:1495381 | CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 60c08705f47545662d444630a54776995496a4f2413536e00e2cf6741f36afcf | [
"CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21",
"NC(=O)N1c2ccccc2CC(=O)c2ccccc21",
"COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
"CN(C)CCC=C1c2ccccc2CCc2ccccc21",
"CN1CCN(C(c2ccccc2)c2ccccc2)CC1",
"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)[C@... | [
"4a07b67874adbb7e2e1a3a8a8f932d37c4d3ad86920e16e48b8b19e1f9b360b0",
"0395cc5436faeb3886e95e6844b41cf37e0db22b825a2a32526e8611dc9fffe2",
"a0ad0e77c6ef3973ba2d6a5c76948a7cfec74fc28b4af8ea28bb54d37970f5b0",
"5f30b9c5cf4c88f6e8549cf540e62a5f8c8a2848962e402dcf312a323bf4feab",
"0b178e7f7b1e84fda5c945af2a14c467dca... | 1.301669 |
chembl:1495381 | Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C | 7dbb27c7bd4d70b4c1e2adb2509cb944d9b8c6a2a8afc28722096dcdec7bb5fa | [
"CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21",
"NC(=O)N1c2ccccc2CC(=O)c2ccccc21",
"COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
"CN(C)CCC=C1c2ccccc2CCc2ccccc21",
"CN1CCN(C(c2ccccc2)c2ccccc2)CC1",
"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)[C@... | [
"4a07b67874adbb7e2e1a3a8a8f932d37c4d3ad86920e16e48b8b19e1f9b360b0",
"0395cc5436faeb3886e95e6844b41cf37e0db22b825a2a32526e8611dc9fffe2",
"a0ad0e77c6ef3973ba2d6a5c76948a7cfec74fc28b4af8ea28bb54d37970f5b0",
"5f30b9c5cf4c88f6e8549cf540e62a5f8c8a2848962e402dcf312a323bf4feab",
"0b178e7f7b1e84fda5c945af2a14c467dca... | 1.301669 |
chembl:1495381 | Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C | 7dbb27c7bd4d70b4c1e2adb2509cb944d9b8c6a2a8afc28722096dcdec7bb5fa | [
"CC[C@@H](C)CCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C([C@@H](C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)O)NC1=O)[C@@H](C)O",
"O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=N... | [
"8627defb525165b9b9036430adda2f951f2cbf1a5295d7cc22b15c63544734ad",
"0373fc7447da0498e68ec9f0d969191d727f48a2823cc8746809aed931bd428c",
"2e740465e7f1d0bd42936b57a2523062314e050c283f4df5f3e364cc2678b20a",
"54262ebed4427d2fc9b2911e37b7c2a3001c4483964190e033586b5859ad0272",
"927de34393635b259bd8410ed0a2e148c68... | 1.301669 |
chembl:1495381 | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 | 98dbfab26124406f697f796ac9ca5a9cd6c4d2f10bd6d51d35ab796683aa8262 | [
"CC[C@@H](C)CCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C([C@@H](C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)O)NC1=O)[C@@H](C)O",
"O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=N... | [
"8627defb525165b9b9036430adda2f951f2cbf1a5295d7cc22b15c63544734ad",
"0373fc7447da0498e68ec9f0d969191d727f48a2823cc8746809aed931bd428c",
"2e740465e7f1d0bd42936b57a2523062314e050c283f4df5f3e364cc2678b20a",
"54262ebed4427d2fc9b2911e37b7c2a3001c4483964190e033586b5859ad0272",
"927de34393635b259bd8410ed0a2e148c68... | 1.301669 |
chembl:1495381 | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 | 98dbfab26124406f697f796ac9ca5a9cd6c4d2f10bd6d51d35ab796683aa8262 | [
"CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1",
"Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1",
"CN1CC(C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21",
"NC(=O)OCC(COC(N)=O)c1ccccc1",
"CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3",
"CC(c1cc2ccccc2s1)N(O)C(N)=O",
"... | [
"0a703de4db0ddcc2d563488cf6074ee17003fdaf174f84bc0ec395a1b8270226",
"4edcfe107345c26e7f8051b1b4ef1e2715696b6810f691ec6f8abd62c59b5f0f",
"b0b3667f60c0d9ed0d37d93bb92f55fa8c0ebeb487c361438d82541dc99a5845",
"45942dc02313c903d3a0f74dfbfc0215b29d32b9d4241c06cb3e5a738ca5fbb1",
"a54906010fba22462bb03d0d44d9f4a3d3f... | 1.301669 |
chembl:1495381 | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | 87e43f6ea61e96b08edb67e155f46174d86fd14458c5216511119c59e7a16cbd | [
"CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1",
"Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1",
"CN1CC(C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21",
"NC(=O)OCC(COC(N)=O)c1ccccc1",
"CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3",
"CC(c1cc2ccccc2s1)N(O)C(N)=O",
"... | [
"0a703de4db0ddcc2d563488cf6074ee17003fdaf174f84bc0ec395a1b8270226",
"4edcfe107345c26e7f8051b1b4ef1e2715696b6810f691ec6f8abd62c59b5f0f",
"b0b3667f60c0d9ed0d37d93bb92f55fa8c0ebeb487c361438d82541dc99a5845",
"45942dc02313c903d3a0f74dfbfc0215b29d32b9d4241c06cb3e5a738ca5fbb1",
"a54906010fba22462bb03d0d44d9f4a3d3f... | 1.301669 |
chembl:1495381 | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | 87e43f6ea61e96b08edb67e155f46174d86fd14458c5216511119c59e7a16cbd | [
"COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC",
"O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2",
"CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1",
"O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1",
"CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21",
"OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO",
"C[C@@H](O[C... | [
"798017a9e404dd47235c8d883ad10d6948ab1dfdb167de86e5840662fb9d5b49",
"1357ec7195885417fdcbb211f597d93367b4ecf49f8063cc0dac30df667c1e38",
"2f765c330521684589cc74ed27fe80e842fd8ff0a0fd92ff8fe2a39ad52ae4e7",
"9f966e22485af24d6003f3aebb0e8be00647f2d378704a1266e45b63e45263c6",
"96b762995ed17721cf78757fc1c5673f268... | 1.301669 |
chembl:1495381 | CCCCC(C)(O)C/C=C/[C@@H]1C(CCCCCCC(=O)OC)C(=O)C[C@H]1O | 837d97d4b3c0f9dce624f45d292cecbef741659ebae11751ceba6df24e2535a1 | [
"COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC",
"O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2",
"CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1",
"O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1",
"CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21",
"OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO",
"C[C@@H](O[C... | [
"798017a9e404dd47235c8d883ad10d6948ab1dfdb167de86e5840662fb9d5b49",
"1357ec7195885417fdcbb211f597d93367b4ecf49f8063cc0dac30df667c1e38",
"2f765c330521684589cc74ed27fe80e842fd8ff0a0fd92ff8fe2a39ad52ae4e7",
"9f966e22485af24d6003f3aebb0e8be00647f2d378704a1266e45b63e45263c6",
"96b762995ed17721cf78757fc1c5673f268... | 1.301669 |
chembl:1495381 | CCCCC(C)(O)C/C=C/[C@@H]1C(CCCCCCC(=O)OC)C(=O)C[C@H]1O | 837d97d4b3c0f9dce624f45d292cecbef741659ebae11751ceba6df24e2535a1 | [
"CCCC=c1ncc(=CC(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1",
"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)C(C)=CC=CC(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C",
"CCC1C(=O)OC[C@@H]1Cc1cncn1C",
"COCCCC/C(=N\\OCCN)c1ccc(C(F)(F)F)cc1",
"Cc1c(O)cccc1C(=O)N[C@@H... | [
"4871fdabf85349ccb02a932dd0ecbeb2e5eb14db6cea885b06feab091bd42361",
"e93870a4df633e0e73f3837b257a94dff7f55692088d456044efd1922af09f38",
"5e34c091c0b0252c8261c4920ad50feab886f0bee8febeda8804b4f53dfebbd7",
"b9454266ff816d924ef9d07df87e50df417d0b649a6c186afa9985442af530e6",
"172b8b65e565f55ac495a7159bc3e9adb05... | 1.301669 |
chembl:1495381 | O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O | c15af1b1e4f8f1b79c370440728460bddffaa403b5953283c48a9f0ef8e31ee4 | [
"CCCC=c1ncc(=CC(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1",
"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)C(C)=CC=CC(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C",
"CCC1C(=O)OC[C@@H]1Cc1cncn1C",
"COCCCC/C(=N\\OCCN)c1ccc(C(F)(F)F)cc1",
"Cc1c(O)cccc1C(=O)N[C@@H... | [
"4871fdabf85349ccb02a932dd0ecbeb2e5eb14db6cea885b06feab091bd42361",
"e93870a4df633e0e73f3837b257a94dff7f55692088d456044efd1922af09f38",
"5e34c091c0b0252c8261c4920ad50feab886f0bee8febeda8804b4f53dfebbd7",
"b9454266ff816d924ef9d07df87e50df417d0b649a6c186afa9985442af530e6",
"172b8b65e565f55ac495a7159bc3e9adb05... | 1.301669 |
chembl:1495381 | O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O | c15af1b1e4f8f1b79c370440728460bddffaa403b5953283c48a9f0ef8e31ee4 | [
"COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5",
"CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(Cl)=C4CC(=O)C5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C",
"CN(C)CC/C=C1\\c2ccccc2COc2ccccc21",
"O=NN(CCCl)C(=O)NCCCl",
"C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O",
"CON=C(... | [
"9a7aa116d712d919a209545ce8e2405fa355a0d710a40a40d63838b550bd882f",
"f8d14aac8d3b8a85a4a47b64728f6d2e888f2a476c93b413eb9d08f70023c2ad",
"9bad0487f7e7b1120db7d7b462f09746585773343c71f397d84e09dec513607d",
"e01289c2c6291866f26656b86560bdc3f11078a88e534352051bf20f06d1796a",
"de3612fc0f969c211575f32966d20cc9526... | 1.301669 |
chembl:1495381 | Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C | 19bde7944f48eb53516bf9db729d18eb542ad30cf121c9782bfa8d7408ac27fc | [
"COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5",
"CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(Cl)=C4CC(=O)C5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C",
"CN(C)CC/C=C1\\c2ccccc2COc2ccccc21",
"O=NN(CCCl)C(=O)NCCCl",
"C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O",
"CON=C(... | [
"9a7aa116d712d919a209545ce8e2405fa355a0d710a40a40d63838b550bd882f",
"f8d14aac8d3b8a85a4a47b64728f6d2e888f2a476c93b413eb9d08f70023c2ad",
"9bad0487f7e7b1120db7d7b462f09746585773343c71f397d84e09dec513607d",
"e01289c2c6291866f26656b86560bdc3f11078a88e534352051bf20f06d1796a",
"de3612fc0f969c211575f32966d20cc9526... | 1.301669 |
chembl:1495381 | Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C | 19bde7944f48eb53516bf9db729d18eb542ad30cf121c9782bfa8d7408ac27fc | [
"CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN",
"O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1",
"CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
"O=c1[nH]c(O)cn1N=Cc1ccc([N+](=O)[O-])o1",
"NC12CC3CC(CC(C3)C1)C2",
"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O",
"OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1"
] | [
"fc7ce18287f2dccab9615a097f06380b6dd54830b39eef20edaeb9038c3e43b8",
"2205e0a6fce2c064990ad2ba96a8cc9f2b9bad132ead963420220c592c024777",
"27acc3602ba6c5eae4b1bc1a9d16d07bfbde78d562ff550c8d4e183239fc5629",
"ae6114fb4b69a4db8d6685be6030113e2ecf8b1f1588d1451f69b0a45d7d8436",
"7a4d9c210824da5713052fe54c9632224b5... | 1.301669 |
chembl:1495381 | CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1 | ef641fb4f68038aeb99df706fe1fdf72e0bb139802f5f23d1070f50058d02dc1 | [
"CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN",
"O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1",
"CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
"O=c1[nH]c(O)cn1N=Cc1ccc([N+](=O)[O-])o1",
"NC12CC3CC(CC(C3)C1)C2",
"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O",
"OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1"
] | [
"fc7ce18287f2dccab9615a097f06380b6dd54830b39eef20edaeb9038c3e43b8",
"2205e0a6fce2c064990ad2ba96a8cc9f2b9bad132ead963420220c592c024777",
"27acc3602ba6c5eae4b1bc1a9d16d07bfbde78d562ff550c8d4e183239fc5629",
"ae6114fb4b69a4db8d6685be6030113e2ecf8b1f1588d1451f69b0a45d7d8436",
"7a4d9c210824da5713052fe54c9632224b5... | 1.301669 |
chembl:1495381 | CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1 | ef641fb4f68038aeb99df706fe1fdf72e0bb139802f5f23d1070f50058d02dc1 | [
"C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
"C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12",
"Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc... | [
"0572cbe1b3a08a840f9ee7ef9a62cae9958f40a285bf91705e7f3d26441d0c50",
"20af3aa10f58291ad793aafd2caa603df1ddab52d665fc0d83e49a91255052d7",
"adca02740ad62a882101d34ba2d8c75baa78cd92c036548939071785cf75e9eb",
"260a33b490e4aa376aae2baab317e1f51410ff5c602213eb730b351c468a6a33",
"76003f2212a5de6157ea8a8a92024a61a7b... | 1.301669 |
chembl:1495381 | Nc1ccc(C(=O)O)c(O)c1 | e66aba9ba2f1201ebb906546738d3dfcf96d6a211a488d41092e97731922fcca | [
"C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
"C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12",
"Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc... | [
"0572cbe1b3a08a840f9ee7ef9a62cae9958f40a285bf91705e7f3d26441d0c50",
"20af3aa10f58291ad793aafd2caa603df1ddab52d665fc0d83e49a91255052d7",
"adca02740ad62a882101d34ba2d8c75baa78cd92c036548939071785cf75e9eb",
"260a33b490e4aa376aae2baab317e1f51410ff5c602213eb730b351c468a6a33",
"76003f2212a5de6157ea8a8a92024a61a7b... | 1.301669 |
chembl:1495381 | Nc1ccc(C(=O)O)c(O)c1 | e66aba9ba2f1201ebb906546738d3dfcf96d6a211a488d41092e97731922fcca | [
"CC(N)C12CC3CC(CC(C3)C1)C2",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1",
"CCn1c(O)c(-c2ccccc2)[nH]c1=O",
"COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC",
"CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3... | [
"3d5b3416c24909c52c0be2fd145d0fc4cc9ec4826d66f6a837149acccb471211",
"d3cd41e66be72a4a6e3340d7dcc959252701159bc80fd2fada43adc2f29d9930",
"8e19e308e759bd765cea6f28b36ef1658ddd8d42f6a3c7e4b334e4cff2838321",
"a50d3e78fd8a77473a42dd9c9969d6467e502678774befa56e15dad12b0e34be",
"443f2c577d032a348ebe950d94feda476fd... | 1.301669 |
chembl:1495381 | CC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | 9d74139dbe23507b4f8319f9515cb79cded188f2c3f40549c0cb37bfd11bea0b | [
"CC(N)C12CC3CC(CC(C3)C1)C2",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1",
"CCn1c(O)c(-c2ccccc2)[nH]c1=O",
"COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC",
"CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3... | [
"3d5b3416c24909c52c0be2fd145d0fc4cc9ec4826d66f6a837149acccb471211",
"d3cd41e66be72a4a6e3340d7dcc959252701159bc80fd2fada43adc2f29d9930",
"8e19e308e759bd765cea6f28b36ef1658ddd8d42f6a3c7e4b334e4cff2838321",
"a50d3e78fd8a77473a42dd9c9969d6467e502678774befa56e15dad12b0e34be",
"443f2c577d032a348ebe950d94feda476fd... | 1.301669 |
chembl:1495381 | CC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | 9d74139dbe23507b4f8319f9515cb79cded188f2c3f40549c0cb37bfd11bea0b | [
"CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1",
"CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21",
"CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1",
"O=C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1O",
"COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC",
"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1",
"CO[C@H]1... | [
"e3e17968e84eb538a90345b7d43a899885eb173a708bd27a10375c7877607da0",
"5177d130c758ea477261ee8fa6206b44a096a97d1b4eeecfaeeccfd5e9190887",
"c56660713cd561d50a27072fe3876b8f674241b1759dad9ad13c453851da6dc2",
"f671be63fcfbef5162e1dbba20214612ef31c1e8daef460b17ecfbc1f6575f79",
"7019059fe3be475fd1ebe6877c8c122d276... | 1.301669 |
chembl:1495381 | CN=C(NC#N)NCCSCc1[nH]cnc1C | c973887c5ef8bd857f32eb044adeeee6c985fa01c5f5658e57a821f21183a446 | [
"CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1",
"CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21",
"CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1",
"O=C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1O",
"COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC",
"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1",
"CO[C@H]1... | [
"e3e17968e84eb538a90345b7d43a899885eb173a708bd27a10375c7877607da0",
"5177d130c758ea477261ee8fa6206b44a096a97d1b4eeecfaeeccfd5e9190887",
"c56660713cd561d50a27072fe3876b8f674241b1759dad9ad13c453851da6dc2",
"f671be63fcfbef5162e1dbba20214612ef31c1e8daef460b17ecfbc1f6575f79",
"7019059fe3be475fd1ebe6877c8c122d276... | 1.301669 |
chembl:1495381 | CN=C(NC#N)NCCSCc1[nH]cnc1C | c973887c5ef8bd857f32eb044adeeee6c985fa01c5f5658e57a821f21183a446 | [
"CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1",
"CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12",
"CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1",
"CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O",
"COc1cc(NC(C)CCCN)c2ncccc2c1",
"CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1",
"O=C(N[C@H](CO)[C@H](O)c1c... | [
"f08f09c0758065ab75019b3d29b40263e69b5353f34bdedd4794faffa763d464",
"7b6222c8102de49a5577e533e7e0998d7b8d21206ddfa9d579b531b5db4f70c9",
"f0590475bdebf30b71cea76b4eb6bd564bb25aa4f7a2ec33a0cfe4e078e07d71",
"abc9663f7e41c2efc6600fb04489241757bc7b0f2e7cb54b24d86d33afc3f889",
"942369baf9634a446af63688aa2e83e2aae... | 1.301669 |
chembl:1495381 | O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O | 4e354a35ae33a7752ce435523016ac9cda2d7d063cb7a0967f222ce8c1a92850 | [
"CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1",
"CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12",
"CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1",
"CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O",
"COc1cc(NC(C)CCCN)c2ncccc2c1",
"CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1",
"O=C(N[C@H](CO)[C@H](O)c1c... | [
"f08f09c0758065ab75019b3d29b40263e69b5353f34bdedd4794faffa763d464",
"7b6222c8102de49a5577e533e7e0998d7b8d21206ddfa9d579b531b5db4f70c9",
"f0590475bdebf30b71cea76b4eb6bd564bb25aa4f7a2ec33a0cfe4e078e07d71",
"abc9663f7e41c2efc6600fb04489241757bc7b0f2e7cb54b24d86d33afc3f889",
"942369baf9634a446af63688aa2e83e2aae... | 1.301669 |
chembl:1495381 | O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O | 4e354a35ae33a7752ce435523016ac9cda2d7d063cb7a0967f222ce8c1a92850 | [
"Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1",
"COC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C",
"CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1",
"COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2",
"CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=... | [
"746f2299bdd1a4a2dac7259978d182d4f613b11e60840a2d1367a2b5b972e748",
"ad7c8a2beedfe53ff1a310224c21128da1c00709bf5658a5a17b30efbfcdd9cf",
"140b688cef643eddd271d03589366a09fed74c36991f964982f174d53d481330",
"ebda873e14be85b4c6c5944e95e8bc6fd8d7cbc1a294087c46559ecb0befc9b0",
"06eda37cabdeb0d6a1a2bee5bd5f06477fc... | 1.301669 |
chembl:1495381 | NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 | ddd1bef9998a1cd1373f117d60b39b0b732d7fd20f0189ecf7fe70da74570d06 | [
"Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1",
"COC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C",
"CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1",
"COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2",
"CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=... | [
"746f2299bdd1a4a2dac7259978d182d4f613b11e60840a2d1367a2b5b972e748",
"ad7c8a2beedfe53ff1a310224c21128da1c00709bf5658a5a17b30efbfcdd9cf",
"140b688cef643eddd271d03589366a09fed74c36991f964982f174d53d481330",
"ebda873e14be85b4c6c5944e95e8bc6fd8d7cbc1a294087c46559ecb0befc9b0",
"06eda37cabdeb0d6a1a2bee5bd5f06477fc... | 1.301669 |
chembl:1495381 | NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 | ddd1bef9998a1cd1373f117d60b39b0b732d7fd20f0189ecf7fe70da74570d06 | [
"CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)C(C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)C(C)C(=O)C(C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C",
"CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1",
"Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1",
"CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O"... | [
"019c834b618ee47a291505ba51184f75c910708825db9d67ebb2f07e801bb2ed",
"905fe4e6e8a53b772f51f7734ed187842d03b477eb963ac8eb330b231c273845",
"20ee1435bdbf439316666839abdbd3ef318784c3feecb56cafa85654ee280be8",
"9e032540c460ffed7b732846f5a5598d5eb3b0ae338c7c7a91c60d4770c7a4fe",
"39f4f0cd78d36e6a399765368d8847de3dc... | 1.301669 |
chembl:1495381 | N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 | c25bed65e12d10071e0f0bfcc063585692487c3e4898ab055066a3f377e3fddc | [
"CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)C(C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)C(C)C(=O)C(C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C",
"CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1",
"Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1",
"CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O"... | [
"019c834b618ee47a291505ba51184f75c910708825db9d67ebb2f07e801bb2ed",
"905fe4e6e8a53b772f51f7734ed187842d03b477eb963ac8eb330b231c273845",
"20ee1435bdbf439316666839abdbd3ef318784c3feecb56cafa85654ee280be8",
"9e032540c460ffed7b732846f5a5598d5eb3b0ae338c7c7a91c60d4770c7a4fe",
"39f4f0cd78d36e6a399765368d8847de3dc... | 1.301669 |
chembl:1495381 | N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 | c25bed65e12d10071e0f0bfcc063585692487c3e4898ab055066a3f377e3fddc | [
"CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1",
"NNCCc1ccccc1",
"CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1",
"CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1",
"C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2OC(=O... | [
"9d4f58ccf3f7958ac4244151c8cfc7683bcca705973cebb0f20186e386f9cf33",
"86442096cf8bfafec19d27561ee3f2aa2dc294c1e1b8ed002bace6262e0af151",
"ba3e5efc8a9fe8139f31c36666f92127654f52b8c2975929fb72b314e8db189d",
"5de250d60240e7314fe3873d75a100ce880de3fe428ae4d9a763d9bcce8faccf",
"14dd83d6a18e20cb851588152333b03a5a8... | 1.301669 |
chembl:1495381 | Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 | cf398d5aa273c0ef322862e37027661b172feb50509a3997f3ba4523b2c65b4b | [
"CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1",
"NNCCc1ccccc1",
"CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1",
"CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1",
"C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2OC(=O... | [
"9d4f58ccf3f7958ac4244151c8cfc7683bcca705973cebb0f20186e386f9cf33",
"86442096cf8bfafec19d27561ee3f2aa2dc294c1e1b8ed002bace6262e0af151",
"ba3e5efc8a9fe8139f31c36666f92127654f52b8c2975929fb72b314e8db189d",
"5de250d60240e7314fe3873d75a100ce880de3fe428ae4d9a763d9bcce8faccf",
"14dd83d6a18e20cb851588152333b03a5a8... | 1.301669 |
chembl:1495381 | Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 | cf398d5aa273c0ef322862e37027661b172feb50509a3997f3ba4523b2c65b4b | [
"CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21",
"CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21",
"CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1",
"CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1",
"COc1ccc(-c2cc(=S)ss2)cc1",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1",
"CN(C)C1C(=O)C(C(N)=O)C... | [
"69f8184e6fc2c04ef9614ac93a7c86ed618ba75ebf2aa014608406774958a217",
"57fb1a5214784620c00bdac9a60437ff5063ed78313f28bfba864fac85d27a4e",
"4c7993e2d6f6ec977eddf32c1211ab4d3b4c9045c1b6acf7ed685967573e075c",
"17b51671343d928ad652ad0ebc180a9aa73a03cfdf61aeeadcef3f06c122236c",
"1226b1d39aa0c6f613f80cb135a17230108... | 1.301669 |
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