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:1873665 | O=C(CS)N[C@H](Cc1coc2ccccc12)B(O)O | 3586e44fd689f296c9b2ed362005c3047a63a3bf69b6bb61c8b5c1e37018fe0b | [
"CC(CS)C(=O)N[C@H](Cc1ccccc1)B(O)O",
"CCC(=O)NCB(O)O",
"O=C(CCS)N[C@@H](Cc1ccccc1)B(O)O",
"Cc1ccc([C@@H](NC(=O)C(C)CS)B(O)O)cc1",
"CC(C)C[C@@H](NC(=O)C(C)CS)B(O)O",
"CCCC(=O)N[C@@H](Cc1ccccc1)B(O)O",
"CC(CS)C(=O)NCC(=O)O"
] | [
"01523908fce0d3c029add68de9a20fa597c89ced2410cbdec96bcd551d660fcb",
"52ba7a7da6477f42f8a181fa4a501251dc7a86b89e52490181da1047c5eb56ac",
"9db437baee59c9bd547d947d961bc0283e3ec5e2bb316649fb68d6d6ac3e3689",
"e524400721b4725d14f4a0fe22f5d4a53e1542ba5bea0381e54ff45504d4f478",
"751c9f1bceed583e2a6e4327ed67836c3e5... | 1.543333 |
chembl:1873665 | O=C(CS)N[C@H](Cc1coc2ccccc12)B(O)O | 3586e44fd689f296c9b2ed362005c3047a63a3bf69b6bb61c8b5c1e37018fe0b | [
"CC(CS)C(=O)N[C@@H](B(O)O)C(C)C",
"CCC(=O)N[C@@H](Cc1ccccc1)B(O)O",
"CC(CS)C(=O)N1CCCC1C(=O)O",
"CC(CS)C(=O)N[C@@H](B(O)O)c1ccc2ccccc2c1",
"CC(C)C[C@H](NC(=O)C(C)CS)B(O)O",
"O=C(N[C@@H](Cc1ccccc1)B(O)O)C(CS)Cc1ccccc1",
"COc1ccc(C[C@@H](NC(=O)C(C)CS)B(O)O)cc1"
] | [
"6ad9b65b20002a449d7c96ed7f1d056c8acc97a360f9f2e0d9262d17c1eb4865",
"a7ad37c6a4e023acef8b2e2ac9d4b24c783b58de66005f326414def1bf375ff8",
"cacc40dfb94c1bd15a052d1ac21c8be877cab5a18bd784566298aa1fcdc30e4a",
"e5f056a8541276ba155a5065ed31de54081c3ac60a698e65c98ffc9e9305774c",
"abe790cbcb073799c1a7515f857e6515c0a... | 1.543333 |
chembl:1873665 | CC(CS)C(=O)N[C@@H](Cc1coc2ccccc12)B(O)O | c3e16370cf8a2f08d5fdd229236b63d515a663dbf84f5c8167bd575b97968e49 | [
"CC(CS)C(=O)N[C@@H](B(O)O)C(C)C",
"CCC(=O)N[C@@H](Cc1ccccc1)B(O)O",
"CC(CS)C(=O)N1CCCC1C(=O)O",
"CC(CS)C(=O)N[C@@H](B(O)O)c1ccc2ccccc2c1",
"CC(C)C[C@H](NC(=O)C(C)CS)B(O)O",
"O=C(N[C@@H](Cc1ccccc1)B(O)O)C(CS)Cc1ccccc1",
"COc1ccc(C[C@@H](NC(=O)C(C)CS)B(O)O)cc1"
] | [
"6ad9b65b20002a449d7c96ed7f1d056c8acc97a360f9f2e0d9262d17c1eb4865",
"a7ad37c6a4e023acef8b2e2ac9d4b24c783b58de66005f326414def1bf375ff8",
"cacc40dfb94c1bd15a052d1ac21c8be877cab5a18bd784566298aa1fcdc30e4a",
"e5f056a8541276ba155a5065ed31de54081c3ac60a698e65c98ffc9e9305774c",
"abe790cbcb073799c1a7515f857e6515c0a... | 1.540333 |
chembl:1873665 | CC(CS)C(=O)N[C@@H](Cc1coc2ccccc12)B(O)O | c3e16370cf8a2f08d5fdd229236b63d515a663dbf84f5c8167bd575b97968e49 | [
"O=C(CS)N[C@@H](Cc1ccccc1)B(O)O",
"CC(CS)C(=O)N[C@H](Cc1ccc(F)cc1)B(O)O",
"CCCC(=O)NCB(O)O",
"CC(CS)C(=O)N[C@H](Cc1ccccc1)B(O)O",
"CCC(=O)NCB(O)O",
"O=C(CCS)N[C@@H](Cc1ccccc1)B(O)O",
"Cc1ccc([C@@H](NC(=O)C(C)CS)B(O)O)cc1"
] | [
"118253c197244eed583f84334c4105d290c35676292761d9ebc61fd5298fba5b",
"e1abf33ff5042514285e9e5dff04bf65b25c32db8c53268c5dc78500e0ccbefc",
"a61da65194d993ce8bd01cda095b608e7aad289a8eb154fd8d7b114cb813e8d3",
"01523908fce0d3c029add68de9a20fa597c89ced2410cbdec96bcd551d660fcb",
"52ba7a7da6477f42f8a181fa4a501251dc7... | 1.540333 |
chembl:1873665 | CC(CS)C(=O)N[C@H](B(O)O)c1ccc2ccccc2c1 | 9c3706ccbcb19390bf936a9baa1b0d1ba68b96841b31c93ddb50b926dc6f217e | [
"O=C(CS)N[C@@H](Cc1ccccc1)B(O)O",
"CC(CS)C(=O)N[C@H](Cc1ccc(F)cc1)B(O)O",
"CCCC(=O)NCB(O)O",
"CC(CS)C(=O)N[C@H](Cc1ccccc1)B(O)O",
"CCC(=O)NCB(O)O",
"O=C(CCS)N[C@@H](Cc1ccccc1)B(O)O",
"Cc1ccc([C@@H](NC(=O)C(C)CS)B(O)O)cc1"
] | [
"118253c197244eed583f84334c4105d290c35676292761d9ebc61fd5298fba5b",
"e1abf33ff5042514285e9e5dff04bf65b25c32db8c53268c5dc78500e0ccbefc",
"a61da65194d993ce8bd01cda095b608e7aad289a8eb154fd8d7b114cb813e8d3",
"01523908fce0d3c029add68de9a20fa597c89ced2410cbdec96bcd551d660fcb",
"52ba7a7da6477f42f8a181fa4a501251dc7... | 1.537 |
chembl:1873665 | CC(CS)C(=O)N[C@H](B(O)O)c1ccc2ccccc2c1 | 9c3706ccbcb19390bf936a9baa1b0d1ba68b96841b31c93ddb50b926dc6f217e | [
"CC(C)C[C@@H](NC(=O)C(C)CS)B(O)O",
"CCCC(=O)N[C@@H](Cc1ccccc1)B(O)O",
"CC(CS)C(=O)NCC(=O)O",
"CC(CS)C(=O)N[C@@H](B(O)O)C(C)C",
"CCC(=O)N[C@@H](Cc1ccccc1)B(O)O",
"CC(CS)C(=O)N1CCCC1C(=O)O",
"CC(CS)C(=O)N[C@@H](B(O)O)c1ccc2ccccc2c1"
] | [
"751c9f1bceed583e2a6e4327ed67836c3e55cc378b9f5ab32b9324ba7e2ced6d",
"3e62f81fc695fafadfd245c9a28bea75352b8895b4ce642bf37019fbdabbc76e",
"08107ee74bb69870ed63024106074b46f94d32ee3637e2df441740727f83adb9",
"6ad9b65b20002a449d7c96ed7f1d056c8acc97a360f9f2e0d9262d17c1eb4865",
"a7ad37c6a4e023acef8b2e2ac9d4b24c783... | 1.537 |
chembl:1880564 | COc1cc(NC(=O)C(Cc2ccccc2)Nc2cc(N=O)c3ccccc3c2O)cc(OC)c1 | 717148c905a7598089e7627409f23de85034cd5847fae1c68c84371e0827fc57 | [
"COc1cc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc(OC)c1",
"O=C(Nc1ccc(C(F)(F)F)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1F)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(Br)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(Br)c(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(C(F)(F)F)c1)C... | [
"9461aee069988874572af27929538161196086fd9ad1400a244dd2d4f9f00589",
"20574d20e4a1e096f212c79b5b209262cfe54ca5082438e7868993b0f1034067",
"0f2ae07e1157e4a8904c1443d413387575c7cee4e153ef45221b2e7f76030b67",
"2f1fca5e851936a3cb3cdcc897b55dad7733170c9ce1a03830e958651ea9fb69",
"b55148b866a9df9c3e1d0fa9ee11b407560... | 1.605667 |
chembl:1880564 | COc1cc(NC(=O)C(Cc2ccccc2)Nc2cc(N=O)c3ccccc3c2O)cc(OC)c1 | 717148c905a7598089e7627409f23de85034cd5847fae1c68c84371e0827fc57 | [
"O=C(Nc1cccc(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"COc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"CC(C)(C)c1ccc(S(=O)(=O)ONc2cc(N=C(Cc3ccccc3)C(=O)Nc3cccc(Br)c3)c(O)c3ccccc23)cc1",
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1",
"O=C(Nc1ccc(Cl)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1cc(... | [
"fbd613c049b68ff9c5eef1ecff772fc47a6e8206d3ed3a6c1a2d84469e1c3a72",
"6e610f64212e77310f2924fff2e14d8e3ed49dc847b5109ed69608ca5f5dd14d",
"3f7e9026f0100dab535647c4aa7d994113230e850d456491ef2a6d771f55b653",
"bdf2ee162627b558308952815a725ddcd994906ff5ee99cdbadceea1a6c14191",
"597e549a604ad51c271cf34103925c85c16... | 1.605667 |
chembl:1880564 | COc1ccc(NC(=O)C(Cc2ccccc2)Nc2cc(N=O)c3ccccc3c2O)cc1 | c2f2703d52855d5f7064ebd80c76b6602190245a8e96a7c7ac0f43d7dc749f5d | [
"O=C(Nc1cccc(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"COc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"CC(C)(C)c1ccc(S(=O)(=O)ONc2cc(N=C(Cc3ccccc3)C(=O)Nc3cccc(Br)c3)c(O)c3ccccc23)cc1",
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1",
"O=C(Nc1ccc(Cl)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1cc(... | [
"fbd613c049b68ff9c5eef1ecff772fc47a6e8206d3ed3a6c1a2d84469e1c3a72",
"6e610f64212e77310f2924fff2e14d8e3ed49dc847b5109ed69608ca5f5dd14d",
"3f7e9026f0100dab535647c4aa7d994113230e850d456491ef2a6d771f55b653",
"bdf2ee162627b558308952815a725ddcd994906ff5ee99cdbadceea1a6c14191",
"597e549a604ad51c271cf34103925c85c16... | 1.588333 |
chembl:1880564 | COc1ccc(NC(=O)C(Cc2ccccc2)Nc2cc(N=O)c3ccccc3c2O)cc1 | c2f2703d52855d5f7064ebd80c76b6602190245a8e96a7c7ac0f43d7dc749f5d | [
"COc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1Br)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(Cl)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1Cl)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C1C=CC(=O)c2ccccc21",
"COc1ccc(NC(=O)C... | [
"da954466353698563ed5c39e9c058757766beb53eedc9890f52d2c73ecd2ba21",
"dac42da4b1eb5cbfedaad7d0b2ec54b83f12bb4f8fc09e21f5ce624604a3cb3b",
"f26ca2691912b6805c5cca81331c77c9df0c96c26c2f4d9a68ee6b163a557e5c",
"9651c5d4908ad061bb8373caf410bb5c0ed7a05b078470c58d37784635610b7e",
"9cb16703728391d471bdc83120c9ef03587... | 1.588333 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)c(O)c2ccccc12 | ffcecbf0f9f874d11a8ad9e70ee990e52838558f54b38e1afbf3a67e3b70fa12 | [
"COc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1Br)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(Cl)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1Cl)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C1C=CC(=O)c2ccccc21",
"COc1ccc(NC(=O)C... | [
"da954466353698563ed5c39e9c058757766beb53eedc9890f52d2c73ecd2ba21",
"dac42da4b1eb5cbfedaad7d0b2ec54b83f12bb4f8fc09e21f5ce624604a3cb3b",
"f26ca2691912b6805c5cca81331c77c9df0c96c26c2f4d9a68ee6b163a557e5c",
"9651c5d4908ad061bb8373caf410bb5c0ed7a05b078470c58d37784635610b7e",
"9cb16703728391d471bdc83120c9ef03587... | 1.587667 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)c(O)c2ccccc12 | ffcecbf0f9f874d11a8ad9e70ee990e52838558f54b38e1afbf3a67e3b70fa12 | [
"Cc1cc(C)cc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"O=C(Nc1ccc(F)c(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cc(F)cc(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"CC(C)(C)c1ccc(S(=O)(=O)ONc2cc(N=C(Cc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)c(O)c3ccccc23)cc1"... | [
"4df6fd448d96ed7c1deecd827594c01c9622ab84fd6eb6ba67df726df01907e0",
"94695641233afcdd542da145b0838845402db56e0d83fe9c941d3aacca448b79",
"aad4766c7bc8bff639d8cd9015606e86d0197042cc69dfe52b12b529e2eb21dd",
"eac34e26cb88189de29396526a21d89a7e7aa2395b1d1773d96b12b34997f055",
"45fae0e1f6870dea9594db66adfd54c676f... | 1.587667 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc2)c(O)c2ccccc12 | 8f1d62b968b8095ec9e28e3fc86c7236be2ad2af99d6a96a7f09af5ea1405a7a | [
"Cc1cc(C)cc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"O=C(Nc1ccc(F)c(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cc(F)cc(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"CC(C)(C)c1ccc(S(=O)(=O)ONc2cc(N=C(Cc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)c(O)c3ccccc23)cc1"... | [
"4df6fd448d96ed7c1deecd827594c01c9622ab84fd6eb6ba67df726df01907e0",
"94695641233afcdd542da145b0838845402db56e0d83fe9c941d3aacca448b79",
"aad4766c7bc8bff639d8cd9015606e86d0197042cc69dfe52b12b529e2eb21dd",
"eac34e26cb88189de29396526a21d89a7e7aa2395b1d1773d96b12b34997f055",
"45fae0e1f6870dea9594db66adfd54c676f... | 1.585 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc2)c(O)c2ccccc12 | 8f1d62b968b8095ec9e28e3fc86c7236be2ad2af99d6a96a7f09af5ea1405a7a | [
"COc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(NOS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3c2O)c1",
"Cc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"COc1cc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc(OC)c1",
"O=C(Nc1ccc(C(F)(F)F)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1F)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O... | [
"f35cde4c540f5d82bef6d47311ee39012c90ce4cceb2bc8cec9e38480e64c35b",
"31522a3eb84d43c0abaa117ea989cdcb9f9d746e5449b4792fc18be63061465f",
"9461aee069988874572af27929538161196086fd9ad1400a244dd2d4f9f00589",
"20574d20e4a1e096f212c79b5b209262cfe54ca5082438e7868993b0f1034067",
"0f2ae07e1157e4a8904c1443d413387575c... | 1.585 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccc(F)c(Br)c2)c(O)c2ccccc12 | 2e696bccc45674b072639cbaba22c4954b21d24ed32c142bbc828cd809ae6c66 | [
"COc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(NOS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3c2O)c1",
"Cc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"COc1cc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc(OC)c1",
"O=C(Nc1ccc(C(F)(F)F)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1F)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O... | [
"f35cde4c540f5d82bef6d47311ee39012c90ce4cceb2bc8cec9e38480e64c35b",
"31522a3eb84d43c0abaa117ea989cdcb9f9d746e5449b4792fc18be63061465f",
"9461aee069988874572af27929538161196086fd9ad1400a244dd2d4f9f00589",
"20574d20e4a1e096f212c79b5b209262cfe54ca5082438e7868993b0f1034067",
"0f2ae07e1157e4a8904c1443d413387575c... | 1.583333 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccc(F)c(Br)c2)c(O)c2ccccc12 | 2e696bccc45674b072639cbaba22c4954b21d24ed32c142bbc828cd809ae6c66 | [
"O=C(Nc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(F)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"COc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"CC(C)(C)c1ccc(S(=O)(=O)ONc2cc(N=C(Cc3ccccc3)C(=O)Nc3cccc(Br)c3)c(O)c3ccccc23)cc1",
"... | [
"5bc8f3920ad90f0d9bd02a0d76e07b3bda7374c9e876a99387ed91feabcff02a",
"c867ef6f726035a803f4468965e880cf72a93a9b9e9f1cfed81d144ba28e3be5",
"fbd613c049b68ff9c5eef1ecff772fc47a6e8206d3ed3a6c1a2d84469e1c3a72",
"6e610f64212e77310f2924fff2e14d8e3ed49dc847b5109ed69608ca5f5dd14d",
"3f7e9026f0100dab535647c4aa7d9941132... | 1.583333 |
chembl:1880564 | COc1cccc(NC(=O)C(Cc2ccccc2)Nc2cc(N=O)c3ccccc3c2O)c1 | 06175c67dd595a39becef7594577a0dc8c3832f4861ddcbaa6719e55aa83c239 | [
"O=C(Nc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(F)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"COc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"CC(C)(C)c1ccc(S(=O)(=O)ONc2cc(N=C(Cc3ccccc3)C(=O)Nc3cccc(Br)c3)c(O)c3ccccc23)cc1",
"... | [
"5bc8f3920ad90f0d9bd02a0d76e07b3bda7374c9e876a99387ed91feabcff02a",
"c867ef6f726035a803f4468965e880cf72a93a9b9e9f1cfed81d144ba28e3be5",
"fbd613c049b68ff9c5eef1ecff772fc47a6e8206d3ed3a6c1a2d84469e1c3a72",
"6e610f64212e77310f2924fff2e14d8e3ed49dc847b5109ed69608ca5f5dd14d",
"3f7e9026f0100dab535647c4aa7d9941132... | 1.582333 |
chembl:1880564 | COc1cccc(NC(=O)C(Cc2ccccc2)Nc2cc(N=O)c3ccccc3c2O)c1 | 06175c67dd595a39becef7594577a0dc8c3832f4861ddcbaa6719e55aa83c239 | [
"Cc1cc(Br)ccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1F",
"COc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1Br)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(Cl)c1)C(Cc1ccccc1)=Nc1cc(O)... | [
"087ef9a42f9669ac9f55347ab6c8040f9f3b321494bc0adae4566b9c92ff4baf",
"26981855c4c9ec5c7584dd3296d3c3637237c393f7b53188931dcd37ed1f2699",
"da954466353698563ed5c39e9c058757766beb53eedc9890f52d2c73ecd2ba21",
"dac42da4b1eb5cbfedaad7d0b2ec54b83f12bb4f8fc09e21f5ce624604a3cb3b",
"f26ca2691912b6805c5cca81331c77c9df0... | 1.582333 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c2ccccc12 | b88a87353eef6b0e797d6aeffcb499f3884574b57d42a47cdde6e841de84675e | [
"Cc1cc(Br)ccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1F",
"COc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1Br)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(Cl)c1)C(Cc1ccccc1)=Nc1cc(O)... | [
"087ef9a42f9669ac9f55347ab6c8040f9f3b321494bc0adae4566b9c92ff4baf",
"26981855c4c9ec5c7584dd3296d3c3637237c393f7b53188931dcd37ed1f2699",
"da954466353698563ed5c39e9c058757766beb53eedc9890f52d2c73ecd2ba21",
"dac42da4b1eb5cbfedaad7d0b2ec54b83f12bb4f8fc09e21f5ce624604a3cb3b",
"f26ca2691912b6805c5cca81331c77c9df0... | 1.580667 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c2ccccc12 | b88a87353eef6b0e797d6aeffcb499f3884574b57d42a47cdde6e841de84675e | [
"O=C1C=CC(=O)c2ccccc21",
"COc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1",
"Cc1cc(C)cc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"O=C(Nc1ccc(F)c(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cc(F)cc(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"CC(C... | [
"647942daa51930f7d0fc521d20b843f5a307d0c0ea98676d0e0401ec7a57699c",
"840548d0226daaea59ebd63ecf7a96394684ecbb950a1c2acd62fdb98499a54e",
"4df6fd448d96ed7c1deecd827594c01c9622ab84fd6eb6ba67df726df01907e0",
"94695641233afcdd542da145b0838845402db56e0d83fe9c941d3aacca448b79",
"aad4766c7bc8bff639d8cd9015606e86d01... | 1.580667 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)c(O)c2ccccc12 | 11230f4924936b855c9fae60cd3a34e85a30cbe112041710555e7c46e76266cf | [
"O=C1C=CC(=O)c2ccccc21",
"COc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1",
"Cc1cc(C)cc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"O=C(Nc1ccc(F)c(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cc(F)cc(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"CC(C... | [
"647942daa51930f7d0fc521d20b843f5a307d0c0ea98676d0e0401ec7a57699c",
"840548d0226daaea59ebd63ecf7a96394684ecbb950a1c2acd62fdb98499a54e",
"4df6fd448d96ed7c1deecd827594c01c9622ab84fd6eb6ba67df726df01907e0",
"94695641233afcdd542da145b0838845402db56e0d83fe9c941d3aacca448b79",
"aad4766c7bc8bff639d8cd9015606e86d01... | 1.580333 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)c(O)c2ccccc12 | 11230f4924936b855c9fae60cd3a34e85a30cbe112041710555e7c46e76266cf | [
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1Cl",
"O=C(Nc1ccccc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"COc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(NOS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3c2O)c1",
"Cc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"COc1cc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc(OC)c1",
"O=C(Nc1... | [
"3811e911c2fe8cd56ad9f1bd201141e0c5c154c52a4cb89d491ba45a3df24bc4",
"5093f4b7285c73dc3f37d151b47ebf6da45c43a142d9c2cdc57850ffd324de39",
"f35cde4c540f5d82bef6d47311ee39012c90ce4cceb2bc8cec9e38480e64c35b",
"31522a3eb84d43c0abaa117ea989cdcb9f9d746e5449b4792fc18be63061465f",
"9461aee069988874572af27929538161196... | 1.580333 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccc(Br)c(F)c2)c(O)c2ccccc12 | 97ada821523a804242035823385a74a2276d061d162fb450f627e9a29b26028b | [
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1Cl",
"O=C(Nc1ccccc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"COc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(NOS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3c2O)c1",
"Cc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"COc1cc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc(OC)c1",
"O=C(Nc1... | [
"3811e911c2fe8cd56ad9f1bd201141e0c5c154c52a4cb89d491ba45a3df24bc4",
"5093f4b7285c73dc3f37d151b47ebf6da45c43a142d9c2cdc57850ffd324de39",
"f35cde4c540f5d82bef6d47311ee39012c90ce4cceb2bc8cec9e38480e64c35b",
"31522a3eb84d43c0abaa117ea989cdcb9f9d746e5449b4792fc18be63061465f",
"9461aee069988874572af27929538161196... | 1.580333 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccc(Br)c(F)c2)c(O)c2ccccc12 | 97ada821523a804242035823385a74a2276d061d162fb450f627e9a29b26028b | [
"O=C(Nc1ccc(Br)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(Br)c(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(F)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"COc1cccc(NC(=O)C(Cc2ccccc2)... | [
"2f1fca5e851936a3cb3cdcc897b55dad7733170c9ce1a03830e958651ea9fb69",
"b55148b866a9df9c3e1d0fa9ee11b40756072f92cef962770b2ce65de9873a15",
"5bc8f3920ad90f0d9bd02a0d76e07b3bda7374c9e876a99387ed91feabcff02a",
"c867ef6f726035a803f4468965e880cf72a93a9b9e9f1cfed81d144ba28e3be5",
"fbd613c049b68ff9c5eef1ecff772fc47a6... | 1.580333 |
chembl:1880564 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"O=C(Nc1ccc(Br)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(Br)c(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(F)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"COc1cccc(NC(=O)C(Cc2ccccc2)... | [
"2f1fca5e851936a3cb3cdcc897b55dad7733170c9ce1a03830e958651ea9fb69",
"b55148b866a9df9c3e1d0fa9ee11b40756072f92cef962770b2ce65de9873a15",
"5bc8f3920ad90f0d9bd02a0d76e07b3bda7374c9e876a99387ed91feabcff02a",
"c867ef6f726035a803f4468965e880cf72a93a9b9e9f1cfed81d144ba28e3be5",
"fbd613c049b68ff9c5eef1ecff772fc47a6... | 1.580333 |
chembl:1880564 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1",
"O=C(Nc1ccc(Cl)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1cc(Br)ccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1F",
"COc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1Br)C(Cc1ccccc1)=Nc1cc(O)... | [
"bdf2ee162627b558308952815a725ddcd994906ff5ee99cdbadceea1a6c14191",
"597e549a604ad51c271cf34103925c85c167cf5a1420356f8aca6082073a358f",
"087ef9a42f9669ac9f55347ab6c8040f9f3b321494bc0adae4566b9c92ff4baf",
"26981855c4c9ec5c7584dd3296d3c3637237c393f7b53188931dcd37ed1f2699",
"da954466353698563ed5c39e9c058757766... | 1.580333 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccccc2F)c(O)c2ccccc12 | f5a62493ae1ce70988e8b638c144cf993d14fc31a60393906f8ccd4d21820f1d | [
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1",
"O=C(Nc1ccc(Cl)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1cc(Br)ccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1F",
"COc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1Br)C(Cc1ccccc1)=Nc1cc(O)... | [
"bdf2ee162627b558308952815a725ddcd994906ff5ee99cdbadceea1a6c14191",
"597e549a604ad51c271cf34103925c85c167cf5a1420356f8aca6082073a358f",
"087ef9a42f9669ac9f55347ab6c8040f9f3b321494bc0adae4566b9c92ff4baf",
"26981855c4c9ec5c7584dd3296d3c3637237c393f7b53188931dcd37ed1f2699",
"da954466353698563ed5c39e9c058757766... | 1.576667 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccccc2F)c(O)c2ccccc12 | f5a62493ae1ce70988e8b638c144cf993d14fc31a60393906f8ccd4d21820f1d | [
"O=C(Nc1cccc(Cl)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1Cl)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C1C=CC(=O)c2ccccc21",
"COc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1",
"Cc1cc(C)cc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"O=C(Nc1ccc(F)c(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(N... | [
"9651c5d4908ad061bb8373caf410bb5c0ed7a05b078470c58d37784635610b7e",
"9cb16703728391d471bdc83120c9ef0358769578d674191e87faf2abdea0dd9b",
"647942daa51930f7d0fc521d20b843f5a307d0c0ea98676d0e0401ec7a57699c",
"840548d0226daaea59ebd63ecf7a96394684ecbb950a1c2acd62fdb98499a54e",
"4df6fd448d96ed7c1deecd827594c01c962... | 1.576667 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2cccc(Br)c2)c(O)c2ccccc12 | 0d7f45ab040ca048e1f254f2a3d8b7f451a367f1c3e4ddd21b561a01380b23dd | [
"O=C(Nc1cccc(Cl)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1Cl)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C1C=CC(=O)c2ccccc21",
"COc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1",
"Cc1cc(C)cc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"O=C(Nc1ccc(F)c(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(N... | [
"9651c5d4908ad061bb8373caf410bb5c0ed7a05b078470c58d37784635610b7e",
"9cb16703728391d471bdc83120c9ef0358769578d674191e87faf2abdea0dd9b",
"647942daa51930f7d0fc521d20b843f5a307d0c0ea98676d0e0401ec7a57699c",
"840548d0226daaea59ebd63ecf7a96394684ecbb950a1c2acd62fdb98499a54e",
"4df6fd448d96ed7c1deecd827594c01c962... | 1.575 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2cccc(Br)c2)c(O)c2ccccc12 | 0d7f45ab040ca048e1f254f2a3d8b7f451a367f1c3e4ddd21b561a01380b23dd | [
"Cc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"CC(C)(C)c1ccc(S(=O)(=O)ONc2cc(N=C(Cc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)c(O)c3ccccc23)cc1",
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1Cl",
"O=C(Nc1ccccc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"COc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(NOS(=O)(=O)c3ccc(C(C)(C)C)c... | [
"eac34e26cb88189de29396526a21d89a7e7aa2395b1d1773d96b12b34997f055",
"45fae0e1f6870dea9594db66adfd54c676f04a8d73f60a4442c6381b8973d938",
"3811e911c2fe8cd56ad9f1bd201141e0c5c154c52a4cb89d491ba45a3df24bc4",
"5093f4b7285c73dc3f37d151b47ebf6da45c43a142d9c2cdc57850ffd324de39",
"f35cde4c540f5d82bef6d47311ee39012c9... | 1.575 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)c(O)c2ccccc12 | b4fcdbc02a0ec7227300ba6a8430b3580c96d349c9ae0457cda0d51107f51b89 | [
"Cc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"CC(C)(C)c1ccc(S(=O)(=O)ONc2cc(N=C(Cc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)c(O)c3ccccc23)cc1",
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1Cl",
"O=C(Nc1ccccc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"COc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(NOS(=O)(=O)c3ccc(C(C)(C)C)c... | [
"eac34e26cb88189de29396526a21d89a7e7aa2395b1d1773d96b12b34997f055",
"45fae0e1f6870dea9594db66adfd54c676f04a8d73f60a4442c6381b8973d938",
"3811e911c2fe8cd56ad9f1bd201141e0c5c154c52a4cb89d491ba45a3df24bc4",
"5093f4b7285c73dc3f37d151b47ebf6da45c43a142d9c2cdc57850ffd324de39",
"f35cde4c540f5d82bef6d47311ee39012c9... | 1.573667 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)c(O)c2ccccc12 | b4fcdbc02a0ec7227300ba6a8430b3580c96d349c9ae0457cda0d51107f51b89 | [
"O=C(Nc1ccc(C(F)(F)F)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1F)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(Br)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(Br)c(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(F)cc1)C(Cc1c... | [
"20574d20e4a1e096f212c79b5b209262cfe54ca5082438e7868993b0f1034067",
"0f2ae07e1157e4a8904c1443d413387575c7cee4e153ef45221b2e7f76030b67",
"2f1fca5e851936a3cb3cdcc897b55dad7733170c9ce1a03830e958651ea9fb69",
"b55148b866a9df9c3e1d0fa9ee11b40756072f92cef962770b2ce65de9873a15",
"5bc8f3920ad90f0d9bd02a0d76e07b3bda7... | 1.573667 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)c(O)c2ccccc12 | 7fe9e77f46b285f70fb3ca6c3fb95cc2eafc2859a7de45cd833eb9ab895d6099 | [
"O=C(Nc1ccc(C(F)(F)F)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1F)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(Br)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(Br)c(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccc(F)cc1)C(Cc1c... | [
"20574d20e4a1e096f212c79b5b209262cfe54ca5082438e7868993b0f1034067",
"0f2ae07e1157e4a8904c1443d413387575c7cee4e153ef45221b2e7f76030b67",
"2f1fca5e851936a3cb3cdcc897b55dad7733170c9ce1a03830e958651ea9fb69",
"b55148b866a9df9c3e1d0fa9ee11b40756072f92cef962770b2ce65de9873a15",
"5bc8f3920ad90f0d9bd02a0d76e07b3bda7... | 1.56 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)c(O)c2ccccc12 | 7fe9e77f46b285f70fb3ca6c3fb95cc2eafc2859a7de45cd833eb9ab895d6099 | [
"COc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"CC(C)(C)c1ccc(S(=O)(=O)ONc2cc(N=C(Cc3ccccc3)C(=O)Nc3cccc(Br)c3)c(O)c3ccccc23)cc1",
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1",
"O=C(Nc1ccc(Cl)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1cc(Br)ccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1cc... | [
"6e610f64212e77310f2924fff2e14d8e3ed49dc847b5109ed69608ca5f5dd14d",
"3f7e9026f0100dab535647c4aa7d994113230e850d456491ef2a6d771f55b653",
"bdf2ee162627b558308952815a725ddcd994906ff5ee99cdbadceea1a6c14191",
"597e549a604ad51c271cf34103925c85c167cf5a1420356f8aca6082073a358f",
"087ef9a42f9669ac9f55347ab6c8040f9f3... | 1.56 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2cc(F)cc(F)c2)c(O)c2ccccc12 | b9d3efc18cb81387e8f3db420471d59e6698d93e176c59239f4e34ea0816670a | [
"COc1cccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)c1",
"CC(C)(C)c1ccc(S(=O)(=O)ONc2cc(N=C(Cc3ccccc3)C(=O)Nc3cccc(Br)c3)c(O)c3ccccc23)cc1",
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1",
"O=C(Nc1ccc(Cl)cc1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1cc(Br)ccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1cc... | [
"6e610f64212e77310f2924fff2e14d8e3ed49dc847b5109ed69608ca5f5dd14d",
"3f7e9026f0100dab535647c4aa7d994113230e850d456491ef2a6d771f55b653",
"bdf2ee162627b558308952815a725ddcd994906ff5ee99cdbadceea1a6c14191",
"597e549a604ad51c271cf34103925c85c167cf5a1420356f8aca6082073a358f",
"087ef9a42f9669ac9f55347ab6c8040f9f3... | 1.555667 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2cc(F)cc(F)c2)c(O)c2ccccc12 | b9d3efc18cb81387e8f3db420471d59e6698d93e176c59239f4e34ea0816670a | [
"O=C(Nc1ccccc1Br)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(Cl)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1Cl)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C1C=CC(=O)c2ccccc21",
"COc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1",
"Cc1cc(C)cc(NC... | [
"dac42da4b1eb5cbfedaad7d0b2ec54b83f12bb4f8fc09e21f5ce624604a3cb3b",
"f26ca2691912b6805c5cca81331c77c9df0c96c26c2f4d9a68ee6b163a557e5c",
"9651c5d4908ad061bb8373caf410bb5c0ed7a05b078470c58d37784635610b7e",
"9cb16703728391d471bdc83120c9ef0358769578d674191e87faf2abdea0dd9b",
"647942daa51930f7d0fc521d20b843f5a30... | 1.555667 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2cccc(F)c2)c(O)c2ccccc12 | 4e9a06a63bcc26f6751fedbeb643895e3b7d7097c3543e636909898bbabac2bd | [
"O=C(Nc1ccccc1Br)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cccc(Cl)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1ccccc1Cl)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C1C=CC(=O)c2ccccc21",
"COc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1",
"Cc1cc(C)cc(NC... | [
"dac42da4b1eb5cbfedaad7d0b2ec54b83f12bb4f8fc09e21f5ce624604a3cb3b",
"f26ca2691912b6805c5cca81331c77c9df0c96c26c2f4d9a68ee6b163a557e5c",
"9651c5d4908ad061bb8373caf410bb5c0ed7a05b078470c58d37784635610b7e",
"9cb16703728391d471bdc83120c9ef0358769578d674191e87faf2abdea0dd9b",
"647942daa51930f7d0fc521d20b843f5a30... | 1.546333 |
chembl:1880564 | O=Nc1cc(NC(Cc2ccccc2)C(=O)Nc2cccc(F)c2)c(O)c2ccccc12 | 4e9a06a63bcc26f6751fedbeb643895e3b7d7097c3543e636909898bbabac2bd | [
"O=C(Nc1ccc(F)c(Br)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"O=C(Nc1cc(F)cc(F)c1)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"Cc1ccccc1NC(=O)C(Cc1ccccc1)=Nc1cc(O)c2ccccc2c1O",
"CC(C)(C)c1ccc(S(=O)(=O)ONc2cc(N=C(Cc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)c(O)c3ccccc23)cc1",
"Cc1ccc(NC(=O)C(Cc2ccccc2)=Nc2cc(O)c3ccccc3c2O)cc1Cl",... | [
"94695641233afcdd542da145b0838845402db56e0d83fe9c941d3aacca448b79",
"aad4766c7bc8bff639d8cd9015606e86d0197042cc69dfe52b12b529e2eb21dd",
"eac34e26cb88189de29396526a21d89a7e7aa2395b1d1773d96b12b34997f055",
"45fae0e1f6870dea9594db66adfd54c676f04a8d73f60a4442c6381b8973d938",
"3811e911c2fe8cd56ad9f1bd201141e0c5c... | 1.546333 |
chembl:1882729 | O=C(NCc1ccc(OC(F)(F)F)cc1)c1nc([N+](=O)[O-])c[nH]1 | 5603d18b2b7ce3ecd0cb9a1ffcddb5a09a181c362f74e177bc0e5ad1ecde01eb | [
"O=c1[nH]c(-c2ccccc2)cn2cc([N+](=O)[O-])nc12",
"Cc1cn2cc([N+](=O)[O-])nc2c(=O)[nH]1",
"CC(=O)OCCOc1nc(C)cn2cc([N+](=O)[O-])nc12",
"Cc1cccc(Cn2ccn3cc([N+](=O)[O-])nc3c2=O)c1",
"O=c1c2nc([N+](=O)[O-])cn2ccn1CCN1CCOCC1",
"CC(=O)OCCn1c(C)cn2cc([N+](=O)[O-])nc2c1=O",
"CC(=O)OCCn1c(-c2ccccc2)cn2cc([N+](=O)[O-... | [
"63dee1a5e866ceda8a62c27be750efc182148a4f7e2f4de4245837a1d1fc08ef",
"0951cba26c93a4babf072a43d041089e241e7bbf7e61116d6736b79f1f91c9b2",
"0a0d36e43da3c26e6050487bc498db216d61eef38e7d59eb7cf118d329b80a52",
"e8bb616a12e347e0c8950fcfc43d6c93dd2a9dc832bf3732c6fae185b4cd420d",
"aa56336a9ccb5fb721d084b101a745a6a4a... | 1.565 |
chembl:1882729 | O=C(NCc1ccc(OC(F)(F)F)cc1)c1nc([N+](=O)[O-])c[nH]1 | 5603d18b2b7ce3ecd0cb9a1ffcddb5a09a181c362f74e177bc0e5ad1ecde01eb | [
"O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccccn1",
"CC(=O)OCCn1ccn2cc([N+](=O)[O-])nc2c1=O",
"O=c1c2nc([N+](=O)[O-])cn2cc(-c2ccccc2)n1CCO",
"O=[N+]([O-])c1cn2ccnc(OCc3ccccc3OC(F)(F)F)c2n1",
"Cc1[nH]c(=O)c2nc([N+](=O)[O-])cn2c1C",
"Cc1nc(OCc2ccccc2OC(F)(F)F)c2nc([N+](=O)[O-])cn2c1C",
"O=c1c2nc([N+](=O)[O-])cn2ccn... | [
"1f511e1cc67d4fc925c274db7886975cc3785af9e43b059548e6b02e88f3ced5",
"74a167a3c9bf6f9e53f50d5427484519027b0b667a1ea442da5fa5cf1c817a81",
"be6b63d5307bb5ab48d471692a111c768b07099cc5a890a6b1c327ae93c05149",
"51c7988b002f37b58c17dddbb9da3bc8b4abfa4fa5bc509d5dd8b86d59ef7690",
"f324d9e44c1a602410a4eddb32626d120c3... | 1.565 |
chembl:1882729 | O=C(NCc1cccc(OC(F)(F)F)c1)c1nc([N+](=O)[O-])c[nH]1 | aa122c2fe98ccbd4eb0feaf766322fa40b21d79df21dd47691bba7a9ec0b445d | [
"O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccccn1",
"CC(=O)OCCn1ccn2cc([N+](=O)[O-])nc2c1=O",
"O=c1c2nc([N+](=O)[O-])cn2cc(-c2ccccc2)n1CCO",
"O=[N+]([O-])c1cn2ccnc(OCc3ccccc3OC(F)(F)F)c2n1",
"Cc1[nH]c(=O)c2nc([N+](=O)[O-])cn2c1C",
"Cc1nc(OCc2ccccc2OC(F)(F)F)c2nc([N+](=O)[O-])cn2c1C",
"O=c1c2nc([N+](=O)[O-])cn2ccn... | [
"1f511e1cc67d4fc925c274db7886975cc3785af9e43b059548e6b02e88f3ced5",
"74a167a3c9bf6f9e53f50d5427484519027b0b667a1ea442da5fa5cf1c817a81",
"be6b63d5307bb5ab48d471692a111c768b07099cc5a890a6b1c327ae93c05149",
"51c7988b002f37b58c17dddbb9da3bc8b4abfa4fa5bc509d5dd8b86d59ef7690",
"f324d9e44c1a602410a4eddb32626d120c3... | 1.565 |
chembl:1882729 | O=C(NCc1cccc(OC(F)(F)F)c1)c1nc([N+](=O)[O-])c[nH]1 | aa122c2fe98ccbd4eb0feaf766322fa40b21d79df21dd47691bba7a9ec0b445d | [
"O=c1[nH]ccn2cc([N+](=O)[O-])nc12",
"Cc1cn2cc([N+](=O)[O-])nc2c(=O)n1CCO",
"O=C(Cn1ccn2cc([N+](=O)[O-])nc2c1=O)N1CCOCC1",
"NC(=O)Cn1ccn2cc([N+](=O)[O-])nc2c1=O",
"O=c1c2nc([N+](=O)[O-])cn2ccn1CCO",
"O=c1[nH]c(-c2ccccc2)cn2cc([N+](=O)[O-])nc12",
"Cc1cn2cc([N+](=O)[O-])nc2c(=O)[nH]1"
] | [
"21c729d99d92fbe910ac1c85adaeffdf8f1d32597b90ba856220b093467deac0",
"b5a798163cfaa47b8bf3668d0e8b963efeda1727195d15f949e04f2803e007b5",
"cdd8e1a442a5487547190e3ce1cfd2a0c6bbd01f6f200c5108f492d8f60d327a",
"4bca4b36510b950d4448cb0b902e18240ed59e118db3e12728b2830d0c8560f9",
"97d56630535560f9b6020f5c8f0d9d4ce81... | 1.565 |
chembl:1882729 | O=C(NCc1ccccc1)c1nc([N+](=O)[O-])c[nH]1 | a60b305c465c1d6d76c18fa34b1cdc3489769d1e9dba3eb7e3e9330e3b5ed1b8 | [
"O=c1[nH]ccn2cc([N+](=O)[O-])nc12",
"Cc1cn2cc([N+](=O)[O-])nc2c(=O)n1CCO",
"O=C(Cn1ccn2cc([N+](=O)[O-])nc2c1=O)N1CCOCC1",
"NC(=O)Cn1ccn2cc([N+](=O)[O-])nc2c1=O",
"O=c1c2nc([N+](=O)[O-])cn2ccn1CCO",
"O=c1[nH]c(-c2ccccc2)cn2cc([N+](=O)[O-])nc12",
"Cc1cn2cc([N+](=O)[O-])nc2c(=O)[nH]1"
] | [
"21c729d99d92fbe910ac1c85adaeffdf8f1d32597b90ba856220b093467deac0",
"b5a798163cfaa47b8bf3668d0e8b963efeda1727195d15f949e04f2803e007b5",
"cdd8e1a442a5487547190e3ce1cfd2a0c6bbd01f6f200c5108f492d8f60d327a",
"4bca4b36510b950d4448cb0b902e18240ed59e118db3e12728b2830d0c8560f9",
"97d56630535560f9b6020f5c8f0d9d4ce81... | 1.565 |
chembl:1882729 | O=C(NCc1ccccc1)c1nc([N+](=O)[O-])c[nH]1 | a60b305c465c1d6d76c18fa34b1cdc3489769d1e9dba3eb7e3e9330e3b5ed1b8 | [
"CC(=O)OCCOc1nc(C)cn2cc([N+](=O)[O-])nc12",
"Cc1cccc(Cn2ccn3cc([N+](=O)[O-])nc3c2=O)c1",
"O=c1c2nc([N+](=O)[O-])cn2ccn1CCN1CCOCC1",
"CC(=O)OCCn1c(C)cn2cc([N+](=O)[O-])nc2c1=O",
"CC(=O)OCCn1c(-c2ccccc2)cn2cc([N+](=O)[O-])nc2c1=O",
"O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccccn1",
"CC(=O)OCCn1ccn2cc([N+](=O)[O-])... | [
"0a0d36e43da3c26e6050487bc498db216d61eef38e7d59eb7cf118d329b80a52",
"e8bb616a12e347e0c8950fcfc43d6c93dd2a9dc832bf3732c6fae185b4cd420d",
"aa56336a9ccb5fb721d084b101a745a6a4afc74c80dfeee1ebe40a7b980409ed",
"8e248a4cf373a374b3b04e479187ca6ebc5e1173202b3925462afe38bff73070",
"76911a568035ef44848265b49ac8fbb87b9... | 1.565 |
chembl:1882729 | O=C(NCc1ccc(F)cc1)c1nc([N+](=O)[O-])c[nH]1 | ce78a44fb6884c2a682512929d3c20f37595faa53b2104eb054202aa667133be | [
"CC(=O)OCCOc1nc(C)cn2cc([N+](=O)[O-])nc12",
"Cc1cccc(Cn2ccn3cc([N+](=O)[O-])nc3c2=O)c1",
"O=c1c2nc([N+](=O)[O-])cn2ccn1CCN1CCOCC1",
"CC(=O)OCCn1c(C)cn2cc([N+](=O)[O-])nc2c1=O",
"CC(=O)OCCn1c(-c2ccccc2)cn2cc([N+](=O)[O-])nc2c1=O",
"O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccccn1",
"CC(=O)OCCn1ccn2cc([N+](=O)[O-])... | [
"0a0d36e43da3c26e6050487bc498db216d61eef38e7d59eb7cf118d329b80a52",
"e8bb616a12e347e0c8950fcfc43d6c93dd2a9dc832bf3732c6fae185b4cd420d",
"aa56336a9ccb5fb721d084b101a745a6a4afc74c80dfeee1ebe40a7b980409ed",
"8e248a4cf373a374b3b04e479187ca6ebc5e1173202b3925462afe38bff73070",
"76911a568035ef44848265b49ac8fbb87b9... | 1.565 |
chembl:1882729 | O=C(NCc1ccc(F)cc1)c1nc([N+](=O)[O-])c[nH]1 | ce78a44fb6884c2a682512929d3c20f37595faa53b2104eb054202aa667133be | [
"O=c1c2nc([N+](=O)[O-])cn2cc(-c2ccccc2)n1CCO",
"O=[N+]([O-])c1cn2ccnc(OCc3ccccc3OC(F)(F)F)c2n1",
"Cc1[nH]c(=O)c2nc([N+](=O)[O-])cn2c1C",
"Cc1nc(OCc2ccccc2OC(F)(F)F)c2nc([N+](=O)[O-])cn2c1C",
"O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(F)cc1F",
"O=c1[nH]ccn2cc([N+](=O)[O-])nc12",
"Cc1cn2cc([N+](=O)[O-])nc2c(=O)... | [
"be6b63d5307bb5ab48d471692a111c768b07099cc5a890a6b1c327ae93c05149",
"51c7988b002f37b58c17dddbb9da3bc8b4abfa4fa5bc509d5dd8b86d59ef7690",
"f324d9e44c1a602410a4eddb32626d120c3fea1666c68f6beb78d5990677ce8e",
"b6cc1ed9df3f9919b2217d37403122ed4cfc2b0dd9c9b35569908204043e3fee",
"0c08796baba8cd2c902e1d09b8666f9b77b... | 1.565 |
chembl:1882729 | Cc1ccc(CNC(=O)c2nc([N+](=O)[O-])c[nH]2)cc1 | e1032e7b81a8f4fbf39b233cba1b8f44c6e3a5170959a77545eba662e7a02d2b | [
"O=c1c2nc([N+](=O)[O-])cn2cc(-c2ccccc2)n1CCO",
"O=[N+]([O-])c1cn2ccnc(OCc3ccccc3OC(F)(F)F)c2n1",
"Cc1[nH]c(=O)c2nc([N+](=O)[O-])cn2c1C",
"Cc1nc(OCc2ccccc2OC(F)(F)F)c2nc([N+](=O)[O-])cn2c1C",
"O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(F)cc1F",
"O=c1[nH]ccn2cc([N+](=O)[O-])nc12",
"Cc1cn2cc([N+](=O)[O-])nc2c(=O)... | [
"be6b63d5307bb5ab48d471692a111c768b07099cc5a890a6b1c327ae93c05149",
"51c7988b002f37b58c17dddbb9da3bc8b4abfa4fa5bc509d5dd8b86d59ef7690",
"f324d9e44c1a602410a4eddb32626d120c3fea1666c68f6beb78d5990677ce8e",
"b6cc1ed9df3f9919b2217d37403122ed4cfc2b0dd9c9b35569908204043e3fee",
"0c08796baba8cd2c902e1d09b8666f9b77b... | 1.565 |
chembl:1882729 | Cc1ccc(CNC(=O)c2nc([N+](=O)[O-])c[nH]2)cc1 | e1032e7b81a8f4fbf39b233cba1b8f44c6e3a5170959a77545eba662e7a02d2b | [
"O=C(Cn1ccn2cc([N+](=O)[O-])nc2c1=O)N1CCOCC1",
"NC(=O)Cn1ccn2cc([N+](=O)[O-])nc2c1=O",
"O=c1c2nc([N+](=O)[O-])cn2ccn1CCO",
"O=c1[nH]c(-c2ccccc2)cn2cc([N+](=O)[O-])nc12",
"Cc1cn2cc([N+](=O)[O-])nc2c(=O)[nH]1",
"CC(=O)OCCOc1nc(C)cn2cc([N+](=O)[O-])nc12",
"Cc1cccc(Cn2ccn3cc([N+](=O)[O-])nc3c2=O)c1"
] | [
"cdd8e1a442a5487547190e3ce1cfd2a0c6bbd01f6f200c5108f492d8f60d327a",
"4bca4b36510b950d4448cb0b902e18240ed59e118db3e12728b2830d0c8560f9",
"97d56630535560f9b6020f5c8f0d9d4ce8188ffddcd600f7c3d443c70155896c",
"63dee1a5e866ceda8a62c27be750efc182148a4f7e2f4de4245837a1d1fc08ef",
"0951cba26c93a4babf072a43d041089e241... | 1.565 |
chembl:1895322 | O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 | dd366f2795eefed3062e937d4a6a236c275aa050af53c28fa54ee36c95edeacd | [
"Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2F)CC3)nnc1-c1ccccc1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(N(C)C)cc4)n3C)CC2)CC1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(C4CCCCC4)n3C)CC2)CC1",
"COc1cc(F)ccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1",
"CCCCN1CCC2(CCN(c3ccccc3OC)C2)C1",
"Cn1c(SCCCN2CCNCC2)nnc1-c1ccccc1",
"C... | [
"65ac1c335e491b47ac46b3a46df3e5bd3b39b84946e1e229de4fc86feaf83b5a",
"825c8f34ab47dca43f930b6dd2a6f48aa620154842785a03912bb67d13be76d6",
"30c4e543b39f0b6b14a4e2b1d86db40cd28959a32a3c113320241455ecf4d50c",
"337a41f7099d9c1167ed412cdf4437ce6295af78c409b8e2924d53d339cb014f",
"d79c13cbf1763460c2c9cfe11e7560ba9a9... | 1.708333 |
chembl:1895322 | O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 | dd366f2795eefed3062e937d4a6a236c275aa050af53c28fa54ee36c95edeacd | [
"Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2O)CC3)nnc1-c1ccccc1",
"COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2)cc1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3N)CC2)CC1",
"COc1ccccc1N1CCC2(CCNCC2)CC1",
"Cn1c(SCCCN2CCC(C)(C)CC2)nnc1-c1ccccc1",
"CCCSc1nnc(-c2ccccc2)n1C",
"Cn1c(SCCCN2CCCCC2)nnc1-c1ccccc1"
] | [
"6b87b58b34b556ae69d0b53ebac6633a3d5ba1922beda3d1bbfd63b887ff236a",
"c773c0e84064aef3f55a60588be3edf985a9a5f16a968f80302843c8614ce711",
"83f7df2d301960139886bd55a047b0e0c20dd51598260aef23621074413aba69",
"23eaa7d59ece42fdb95b0f5035b1828f634760aa351e1cfae640f92400fbc81e",
"bfb1b13ad390ed9e873429fde959f19e11e... | 1.708333 |
chembl:1895322 | CCCCN1CCN(c2ccccc2OC)CC1 | e2470d5da7ff1ec68b6e9de0f523c9615c89582b439b1680c7ab353511cda1f8 | [
"Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2O)CC3)nnc1-c1ccccc1",
"COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2)cc1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3N)CC2)CC1",
"COc1ccccc1N1CCC2(CCNCC2)CC1",
"Cn1c(SCCCN2CCC(C)(C)CC2)nnc1-c1ccccc1",
"CCCSc1nnc(-c2ccccc2)n1C",
"Cn1c(SCCCN2CCCCC2)nnc1-c1ccccc1"
] | [
"6b87b58b34b556ae69d0b53ebac6633a3d5ba1922beda3d1bbfd63b887ff236a",
"c773c0e84064aef3f55a60588be3edf985a9a5f16a968f80302843c8614ce711",
"83f7df2d301960139886bd55a047b0e0c20dd51598260aef23621074413aba69",
"23eaa7d59ece42fdb95b0f5035b1828f634760aa351e1cfae640f92400fbc81e",
"bfb1b13ad390ed9e873429fde959f19e11e... | 1.664667 |
chembl:1895322 | CCCCN1CCN(c2ccccc2OC)CC1 | e2470d5da7ff1ec68b6e9de0f523c9615c89582b439b1680c7ab353511cda1f8 | [
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1",
"CCCCN1CCC2(CC1)CCN(c1ccccc1OC)CC2",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4F)n3C)CC2)CC1",
"COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2)c(OC)c1",
"Cn1c(SCCCN2CCC3(CC2)CCN(c2ccc(C(F)(F)F)cc2F)CC3)nnc1-c1ccccc1",
"COc1ccccc1N1CCC2(CCN(CCCSc3n... | [
"3098088e2cd377d9135373e6911173c4e920ed9e3d2ba97ec423e72becafa633",
"ef2b16d570a2c940a75fbc00ca65dcd0febd732194baf1436fb4954027c45340",
"e26aade00001ea800d84271d12808d338f1cadce996bab5f67f7d96b758eb37d",
"1a2bd6d3f5c18316849ce9649a61217f1884b6e78b182eb31dfd640c9f914274",
"b28b4a3bf24274b952ab719febc392ab680... | 1.664667 |
chembl:1895322 | CCCCN1CCN(c2ccccc2OCCF)CC1 | 24c6957d980808ac22f55cc0627f7c3040a851d285f610cb3e561e33e24db41e | [
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1",
"CCCCN1CCC2(CC1)CCN(c1ccccc1OC)CC2",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4F)n3C)CC2)CC1",
"COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2)c(OC)c1",
"Cn1c(SCCCN2CCC3(CC2)CCN(c2ccc(C(F)(F)F)cc2F)CC3)nnc1-c1ccccc1",
"COc1ccccc1N1CCC2(CCN(CCCSc3n... | [
"3098088e2cd377d9135373e6911173c4e920ed9e3d2ba97ec423e72becafa633",
"ef2b16d570a2c940a75fbc00ca65dcd0febd732194baf1436fb4954027c45340",
"e26aade00001ea800d84271d12808d338f1cadce996bab5f67f7d96b758eb37d",
"1a2bd6d3f5c18316849ce9649a61217f1884b6e78b182eb31dfd640c9f914274",
"b28b4a3bf24274b952ab719febc392ab680... | 1.663333 |
chembl:1895322 | CCCCN1CCN(c2ccccc2OCCF)CC1 | 24c6957d980808ac22f55cc0627f7c3040a851d285f610cb3e561e33e24db41e | [
"COc1ccccc1N1CCC2(CCN(CCCSc3ncc(-c4ccccc4)n3C)CC2)CC1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)C2)CC1",
"Cn1c(SCCCN2CCC3(CCNCC3)CC2)nnc1-c1ccccc1",
"Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2F)CC3)nnc1-c1ccccc1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(N(C)C)cc4)n3C)CC2)CC1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(C... | [
"13c14cb70e67083017f63d34149fc4f18108de53f6804610d2b3f2a42c6df8f9",
"6e28d336eb1100563b1aa8ded46b6ee5e17da15ed4903e9f62b0e83896b01326",
"1921f39ebd9a4dcd666bd359f63aac71cc0006cbded4cc8fc075b9b57a3c36e8",
"65ac1c335e491b47ac46b3a46df3e5bd3b39b84946e1e229de4fc86feaf83b5a",
"825c8f34ab47dca43f930b6dd2a6f48aa62... | 1.663333 |
chembl:1895322 | COc1ccccc1N1C=CC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1 | a92b4149c6a3dab1ff913b530d6c8d433907032abccf25d21ec3fef844331c6f | [
"COc1ccccc1N1CCC2(CCN(CCCSc3ncc(-c4ccccc4)n3C)CC2)CC1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)C2)CC1",
"Cn1c(SCCCN2CCC3(CCNCC3)CC2)nnc1-c1ccccc1",
"Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2F)CC3)nnc1-c1ccccc1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(N(C)C)cc4)n3C)CC2)CC1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(C... | [
"13c14cb70e67083017f63d34149fc4f18108de53f6804610d2b3f2a42c6df8f9",
"6e28d336eb1100563b1aa8ded46b6ee5e17da15ed4903e9f62b0e83896b01326",
"1921f39ebd9a4dcd666bd359f63aac71cc0006cbded4cc8fc075b9b57a3c36e8",
"65ac1c335e491b47ac46b3a46df3e5bd3b39b84946e1e229de4fc86feaf83b5a",
"825c8f34ab47dca43f930b6dd2a6f48aa62... | 1.632 |
chembl:1895322 | COc1ccccc1N1C=CC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1 | a92b4149c6a3dab1ff913b530d6c8d433907032abccf25d21ec3fef844331c6f | [
"CCCCN1CCC2(CCN(c3ccccc3OC)C2)C1",
"Cn1c(SCCCN2CCNCC2)nnc1-c1ccccc1",
"CCCCN1CCC2(CC1)CCN(c1ccccc1OC)C2",
"Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2O)CC3)nnc1-c1ccccc1",
"COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2)cc1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3N)CC2)CC1",
"COc1ccccc1N1CCC2(CCNCC2)CC1"... | [
"d79c13cbf1763460c2c9cfe11e7560ba9a9163ec3f8638da34f95c8983b75b86",
"202123816e3945e2a67c8e90dd614407ddaec6aeb04bfa64784a2dcdba21f55e",
"0ad1bc9503909a54d57ce112f5edf6a2bc84e7e48969dff63c321084ab682381",
"6b87b58b34b556ae69d0b53ebac6633a3d5ba1922beda3d1bbfd63b887ff236a",
"c773c0e84064aef3f55a60588be3edf985a... | 1.632 |
chembl:1895322 | COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1 | ca7ab1a507824920425fd0f3856402d556c643a9969ae906c1655576c66864a9 | [
"CCCCN1CCC2(CCN(c3ccccc3OC)C2)C1",
"Cn1c(SCCCN2CCNCC2)nnc1-c1ccccc1",
"CCCCN1CCC2(CC1)CCN(c1ccccc1OC)C2",
"Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2O)CC3)nnc1-c1ccccc1",
"COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2)cc1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3N)CC2)CC1",
"COc1ccccc1N1CCC2(CCNCC2)CC1"... | [
"d79c13cbf1763460c2c9cfe11e7560ba9a9163ec3f8638da34f95c8983b75b86",
"202123816e3945e2a67c8e90dd614407ddaec6aeb04bfa64784a2dcdba21f55e",
"0ad1bc9503909a54d57ce112f5edf6a2bc84e7e48969dff63c321084ab682381",
"6b87b58b34b556ae69d0b53ebac6633a3d5ba1922beda3d1bbfd63b887ff236a",
"c773c0e84064aef3f55a60588be3edf985a... | 1.627667 |
chembl:1895322 | COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1 | ca7ab1a507824920425fd0f3856402d556c643a9969ae906c1655576c66864a9 | [
"Cn1c(SCCCN2CCC(C)(C)CC2)nnc1-c1ccccc1",
"CCCSc1nnc(-c2ccccc2)n1C",
"Cn1c(SCCCN2CCCCC2)nnc1-c1ccccc1",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1",
"CCCCN1CCC2(CC1)CCN(c1ccccc1OC)CC2",
"COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4F)n3C)CC2)CC1",
"COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2... | [
"bfb1b13ad390ed9e873429fde959f19e11ef930cd2c8eadee88fba3cf6647f22",
"471c8160061f65a98871cb62ec8e48beb71f18310a8a125305d8da719533b217",
"7b1e777e97bdd1b14e66cb7962f480caac878f4a7fd1c705594f18e2bab252a2",
"3098088e2cd377d9135373e6911173c4e920ed9e3d2ba97ec423e72becafa633",
"ef2b16d570a2c940a75fbc00ca65dcd0feb... | 1.627667 |
chembl:1906504 | CC(C)C(=O)C(O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | a772716e9a218ae683829c477b31a34398141047b32a8c09498bcbb40cd6fe8d | [
"CC(=O)O[C@H]([C@@H]1C[C@@H](C)C2=C3CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1)C(C)(C)O",
"C[C@H](CC(=O)C(O)C(C)(C)O)C1=C2[C@@H](O)[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@]3(C)[C@@]2(C)CC1",
"C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[... | [
"3b337ba427a2945474daea951c943845925686213b546290e7cf87937e9ecec3",
"c597e819f7cbd7e521cccb5e06f8eec40a40decef72a79d9e82b77ddba8d1acd",
"1a5c1f409817150e3ef383b7556fcada196c9a0300edced470de7db6741925a1",
"1941ee57f0cac23b9e3302deb8f7045d0861b33b9b95c79b3fc42649e8a9dc74",
"90f4f854fa4de72493000944b1f8fe3b25e... | 1.643333 |
chembl:1906504 | CC(C)C(=O)C(O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | a772716e9a218ae683829c477b31a34398141047b32a8c09498bcbb40cd6fe8d | [
"CC1(C)O[C@@H]1[C@@H](O)C[C@](C)(O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O",
"C=C(C)[C@@H](O)[C@@H]1C[C@@H](C)[C@@]2(CC[C@@]3(C)C2=C[C@H](O)[C@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)O1",
"C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C1=CC=C1[C@]2(C)CC[C@H]2C(C)(C)C(=O)CC[C... | [
"133baf1429deb9e043a5c5133e3f7a8c8d7abfc3b77e9a6cadf8bb38c8fe1572",
"1ed1731244e739bf224e09ae8782868390a4fa1cc0114ca73ec42751f7023d78",
"aba1c196d324c099d1f6ae9d72a6c71e797f7e5627e154b99de43e2cd2534bf1",
"c8e9cea09dabbb89fd39a8f556b2083fa5ba918ad16f3be52931bb4366ffca57",
"e1ee4f9f34582d406980470ac57096a08e7... | 1.643333 |
chembl:1906504 | C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | 0dad8f5f6323327981cc8af2f9ef4fc309ac25c639b779c3194528bdfbfb3a2a | [
"CC1(C)O[C@@H]1[C@@H](O)C[C@](C)(O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O",
"C=C(C)[C@@H](O)[C@@H]1C[C@@H](C)[C@@]2(CC[C@@]3(C)C2=C[C@H](O)[C@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)O1",
"C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C1=CC=C1[C@]2(C)CC[C@H]2C(C)(C)C(=O)CC[C... | [
"133baf1429deb9e043a5c5133e3f7a8c8d7abfc3b77e9a6cadf8bb38c8fe1572",
"1ed1731244e739bf224e09ae8782868390a4fa1cc0114ca73ec42751f7023d78",
"aba1c196d324c099d1f6ae9d72a6c71e797f7e5627e154b99de43e2cd2534bf1",
"c8e9cea09dabbb89fd39a8f556b2083fa5ba918ad16f3be52931bb4366ffca57",
"e1ee4f9f34582d406980470ac57096a08e7... | 1.640333 |
chembl:1906504 | C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | 0dad8f5f6323327981cc8af2f9ef4fc309ac25c639b779c3194528bdfbfb3a2a | [
"C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](O)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]13C)O2",
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chembl:1906504 | C[C@H](C[C@H](O)[C@@H](O)[C@@]1(C)CO1)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | 8bf5f2e1fc1163468b21bd082ef835026272b30517d9bcb3b5b39d690b439c0c | [
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chembl:1906504 | C[C@H](C[C@H](O)[C@@H](O)[C@@]1(C)CO1)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | 8bf5f2e1fc1163468b21bd082ef835026272b30517d9bcb3b5b39d690b439c0c | [
"C=C(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1",
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chembl:1906504 | C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C1=CC=C1[C@]2(C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C | f434ccb0297ac651c1a97aed737aae5b138883711ea01428105f04918e1986f7 | [
"C=C(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1",
"COC(OC)C(C)(C)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1",
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chembl:1906504 | C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C1=CC=C1[C@]2(C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C | f434ccb0297ac651c1a97aed737aae5b138883711ea01428105f04918e1986f7 | [
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"CC(=O)O[C@H]([C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)C(C)(C)O",
"CC(=O)O[C@H]1C[C@@]2(C)C(=C1[C@H](C)C[C@H](O)[C@H]1OC1(C)C)C[C@H](O)[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C",
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chembl:1906504 | CC(=O)C=CC[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | 9725241abcdc16d9bf531ca0f5eeb0a8522a8f3744773c25ce22f4e1179ae654 | [
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chembl:1906504 | CC(=O)C=CC[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | 9725241abcdc16d9bf531ca0f5eeb0a8522a8f3744773c25ce22f4e1179ae654 | [
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chembl:1906504 | CCCCOC(C)(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | 0b6766db111667fba115dd2aebfe4974fde5f8b8b78dda64b185d969e21d99c0 | [
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"C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@]3(C)[C@@]2(C)CC1",
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chembl:1906504 | CCCCOC(C)(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | 0b6766db111667fba115dd2aebfe4974fde5f8b8b78dda64b185d969e21d99c0 | [
"CO[C@H]1CC2=C3[C@H](C)C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]3C[C@]2(C)[C@@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]12",
"C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2[C@@H](O)[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@]3(C)[C@@]2(C)CC1",
"CC1(C)O[C@@H]1[C@@H](O)C[C@](C)(O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C... | [
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"aba1c196d324c099d1f6ae9d72a6c71e797... | 1.620667 |
chembl:1906504 | C[C@@H]1CC(=O)O[C@]12CC[C@@]1(C)C2=CC(=O)C2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C | 3c51de5ff056e000c65457198e1f1f9240a64f403ee8448395b62472ec943b37 | [
"CO[C@H]1CC2=C3[C@H](C)C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]3C[C@]2(C)[C@@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]12",
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"CC1(C)O[C@@H]1[C@@H](O)C[C@](C)(O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C... | [
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"aba1c196d324c099d1f6ae9d72a6c71e797... | 1.617667 |
chembl:1906504 | C[C@@H]1CC(=O)O[C@]12CC[C@@]1(C)C2=CC(=O)C2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C | 3c51de5ff056e000c65457198e1f1f9240a64f403ee8448395b62472ec943b37 | [
"CC(=O)O[C@@H]([C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)C(C)(C)O",
"C[C@@H]1C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C12)C[C@H](O)[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C",
"C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](O)[C@H]1[C@... | [
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"d5eee7eec64f8dfe6e2b793ae320a9a284f... | 1.617667 |
chembl:1906504 | CCOC(C)(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | 9bae7fa90f612abbecadee1e30f659cd7b0ccfefc1745b7ea76d8ef2c48c2b95 | [
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"C[C@@H]1C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C12)C[C@H](O)[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C",
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chembl:1906504 | CCOC(C)(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | 9bae7fa90f612abbecadee1e30f659cd7b0ccfefc1745b7ea76d8ef2c48c2b95 | [
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chembl:1915140 | Cc1ccc(-c2nnc(SCCC(=O)O)o2)c(Cl)c1 | 57485b202df3f6723f244b6fe578a54aec14e0b7d48602ae26af04e2f0a662b5 | [
"COc1cc(Cl)cc(Cl)c1-c1nnc(SCCC(=O)O)o1",
"Cc1cccc(-c2nnc(SCC(=O)O)o2)c1",
"O=C(O)CCOc1nnc(-c2ccc(Cl)cc2Cl)s1",
"O=C(O)CCSc1nnc(-c2cccnc2)o1",
"O=C(O)CCSc1nnc(-c2ccncc2)o1",
"COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1",
"Cc1cccc(-c2nnc(SCC(N)=O)o2)c1"
] | [
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"d570b048e887fb8d3530a697686a75c4acf26a5a7dc9c340acb20b1a2b3a2c1f",
"f71de5dd3744e9c28ab5f5672439efb67544f1331a472d4b0e10c82ae886c2fe",
"6b9c430aaa164f9b01b153591b08fe27310... | 1.627333 |
chembl:1915140 | Cc1ccc(-c2nnc(SCCC(=O)O)o2)c(Cl)c1 | 57485b202df3f6723f244b6fe578a54aec14e0b7d48602ae26af04e2f0a662b5 | [
"CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"Cc1occc1-c1nnc(SCCC(=O)O)o1",
"CCCN(CCC)C(=O)CSc1nnc(-c2cccc(C)c2)o1",
"O=C(O)CCCc1nnc(-c2ccc(Cl)cc2Cl)o1",
"O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1",
"CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COc1ccc(-c2n[nH]c(SCCC(=O)O)n2)cc1"
] | [
"8cf606b3768d870fddcbdf8248bf0649165f26fb257c26c22945ea39d01e2b26",
"73af942d3fcf9913de319554ccec8aaa5307997443de4bf0dc7145d1e655ccd1",
"adbf1952abcc677a8cad4c00a5901a76c4da52615675627826616196300ce47c",
"23f25ba852dbe81e2e675a3fcb20a29169e8045a2349f38d2a96396ba8a648fd",
"4627dad40b241fbca295baaa4ca1b0d0acf... | 1.627333 |
chembl:1915140 | O=C(O)CCCSc1nnc(-c2ccc(Cl)cc2Cl)o1 | 6c53456f95a67c11d295bd44c2a28852c4932d01db19b32673fb5db27c5230ad | [
"CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"Cc1occc1-c1nnc(SCCC(=O)O)o1",
"CCCN(CCC)C(=O)CSc1nnc(-c2cccc(C)c2)o1",
"O=C(O)CCCc1nnc(-c2ccc(Cl)cc2Cl)o1",
"O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1",
"CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COc1ccc(-c2n[nH]c(SCCC(=O)O)n2)cc1"
] | [
"8cf606b3768d870fddcbdf8248bf0649165f26fb257c26c22945ea39d01e2b26",
"73af942d3fcf9913de319554ccec8aaa5307997443de4bf0dc7145d1e655ccd1",
"adbf1952abcc677a8cad4c00a5901a76c4da52615675627826616196300ce47c",
"23f25ba852dbe81e2e675a3fcb20a29169e8045a2349f38d2a96396ba8a648fd",
"4627dad40b241fbca295baaa4ca1b0d0acf... | 1.624667 |
chembl:1915140 | O=C(O)CCCSc1nnc(-c2ccc(Cl)cc2Cl)o1 | 6c53456f95a67c11d295bd44c2a28852c4932d01db19b32673fb5db27c5230ad | [
"O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COCCNC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1",
"O=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1",
"COc1cc(Cl)cc(Cl)c1-c1nnc(SCCC(=O)O)o1",
"Cc1cccc(-c2nnc(SCC(=O)O)o2)c1",
"O=C(O)CCOc1nnc(-c2ccc(Cl)cc2Cl)s1"
] | [
"07329f8a666e52f3660f71130bcef305b6f7ec5796941e74d18867aa4a8750d8",
"f6a026c1a53ed49baf2c4886a7923245855b40d906d9036ab32b5bf36896ca23",
"8aeb946a7c30f2d81231f2d88d412d8eabad49b563805d8089fca17d8bbc25fc",
"054943bbf7a886d0de5cccf2c480b7f8602956a6dbd4d706cd52b678edd5c073",
"7eb142bfbcddb0f530a7850eec5dcd3c35a... | 1.624667 |
chembl:1915140 | CCOC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1 | fc4bebc859c72dcac555ec6ce74ae0d4d3696479afbf049778dc70720ce6253d | [
"O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COCCNC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1",
"O=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1",
"COc1cc(Cl)cc(Cl)c1-c1nnc(SCCC(=O)O)o1",
"Cc1cccc(-c2nnc(SCC(=O)O)o2)c1",
"O=C(O)CCOc1nnc(-c2ccc(Cl)cc2Cl)s1"
] | [
"07329f8a666e52f3660f71130bcef305b6f7ec5796941e74d18867aa4a8750d8",
"f6a026c1a53ed49baf2c4886a7923245855b40d906d9036ab32b5bf36896ca23",
"8aeb946a7c30f2d81231f2d88d412d8eabad49b563805d8089fca17d8bbc25fc",
"054943bbf7a886d0de5cccf2c480b7f8602956a6dbd4d706cd52b678edd5c073",
"7eb142bfbcddb0f530a7850eec5dcd3c35a... | 1.619667 |
chembl:1915140 | CCOC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1 | fc4bebc859c72dcac555ec6ce74ae0d4d3696479afbf049778dc70720ce6253d | [
"O=C(O)CCSc1nnc(-c2cccnc2)o1",
"O=C(O)CCSc1nnc(-c2ccncc2)o1",
"COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1",
"Cc1cccc(-c2nnc(SCC(N)=O)o2)c1",
"CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"Cc1occc1-c1nnc(SCCC(=O)O)o1",
"CCCN(CCC)C(=O)CSc1nnc(-c2cccc(C)c2)o1"
] | [
"f71de5dd3744e9c28ab5f5672439efb67544f1331a472d4b0e10c82ae886c2fe",
"6b9c430aaa164f9b01b153591b08fe273106a2a904e996dfa621a89a20a8fdbb",
"59b613968dab02b76005f9b90c3907303698c1704004bcab82992abb94d3eaad",
"1d5032e0efc4f98fbdc43a787fd9c2630d1bc946541aa8b7138f49dc0a6bfe5a",
"8cf606b3768d870fddcbdf8248bf0649165... | 1.619667 |
chembl:1915140 | COc1ccc(-c2nnc(SCCC(=O)O)o2)c(Cl)c1 | 995da63c0e3f2c453e67d466dd9be31d17d36f742a9ae019c39f93d586355887 | [
"O=C(O)CCSc1nnc(-c2cccnc2)o1",
"O=C(O)CCSc1nnc(-c2ccncc2)o1",
"COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1",
"Cc1cccc(-c2nnc(SCC(N)=O)o2)c1",
"CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"Cc1occc1-c1nnc(SCCC(=O)O)o1",
"CCCN(CCC)C(=O)CSc1nnc(-c2cccc(C)c2)o1"
] | [
"f71de5dd3744e9c28ab5f5672439efb67544f1331a472d4b0e10c82ae886c2fe",
"6b9c430aaa164f9b01b153591b08fe273106a2a904e996dfa621a89a20a8fdbb",
"59b613968dab02b76005f9b90c3907303698c1704004bcab82992abb94d3eaad",
"1d5032e0efc4f98fbdc43a787fd9c2630d1bc946541aa8b7138f49dc0a6bfe5a",
"8cf606b3768d870fddcbdf8248bf0649165... | 1.619667 |
chembl:1915140 | COc1ccc(-c2nnc(SCCC(=O)O)o2)c(Cl)c1 | 995da63c0e3f2c453e67d466dd9be31d17d36f742a9ae019c39f93d586355887 | [
"O=C(O)CCCc1nnc(-c2ccc(Cl)cc2Cl)o1",
"O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1",
"CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COc1ccc(-c2n[nH]c(SCCC(=O)O)n2)cc1",
"O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COCCNC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1"
] | [
"23f25ba852dbe81e2e675a3fcb20a29169e8045a2349f38d2a96396ba8a648fd",
"4627dad40b241fbca295baaa4ca1b0d0acf3da36276f237319478b04a6c0e247",
"17f346da2f11b3ef7c86da85f356944beb6f43e993ac0d066f6ae9d0f758845e",
"9f9d1838c7b9c3cd871ef5e12a2a7e06516e6744fcbee0e3df94a5d975d7f437",
"07329f8a666e52f3660f71130bcef305b6f... | 1.619667 |
chembl:1915140 | O=C(O)CCCCSc1nnc(-c2ccc(Cl)cc2Cl)o1 | 2799f55a1766af3d28eacc711631f34bf9d9294a04447a6ddd0f261ee0b84e17 | [
"O=C(O)CCCc1nnc(-c2ccc(Cl)cc2Cl)o1",
"O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1",
"CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COc1ccc(-c2n[nH]c(SCCC(=O)O)n2)cc1",
"O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COCCNC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1"
] | [
"23f25ba852dbe81e2e675a3fcb20a29169e8045a2349f38d2a96396ba8a648fd",
"4627dad40b241fbca295baaa4ca1b0d0acf3da36276f237319478b04a6c0e247",
"17f346da2f11b3ef7c86da85f356944beb6f43e993ac0d066f6ae9d0f758845e",
"9f9d1838c7b9c3cd871ef5e12a2a7e06516e6744fcbee0e3df94a5d975d7f437",
"07329f8a666e52f3660f71130bcef305b6f... | 1.617333 |
chembl:1915140 | O=C(O)CCCCSc1nnc(-c2ccc(Cl)cc2Cl)o1 | 2799f55a1766af3d28eacc711631f34bf9d9294a04447a6ddd0f261ee0b84e17 | [
"O=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1",
"COc1cc(Cl)cc(Cl)c1-c1nnc(SCCC(=O)O)o1",
"Cc1cccc(-c2nnc(SCC(=O)O)o2)c1",
"O=C(O)CCOc1nnc(-c2ccc(Cl)cc2Cl)s1",
"O=C(O)CCSc1nnc(-c2cccnc2)o1",
"O=C(O)CCSc1nnc(-c2ccncc2)o1",
"COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1"
] | [
"054943bbf7a886d0de5cccf2c480b7f8602956a6dbd4d706cd52b678edd5c073",
"7eb142bfbcddb0f530a7850eec5dcd3c35a103286511cba63e5d678969622f3b",
"22ea89c4efad1c58a5418282f313a2d65a12c3b1374ba768f982b2984e1aaa28",
"d570b048e887fb8d3530a697686a75c4acf26a5a7dc9c340acb20b1a2b3a2c1f",
"f71de5dd3744e9c28ab5f5672439efb6754... | 1.617333 |
chembl:1915140 | O=C(O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1 | f4d0fd26e1536ade70b25cb9a299bf251dd4307b8c0e6ec5c0211aecb234e4e9 | [
"O=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1",
"COc1cc(Cl)cc(Cl)c1-c1nnc(SCCC(=O)O)o1",
"Cc1cccc(-c2nnc(SCC(=O)O)o2)c1",
"O=C(O)CCOc1nnc(-c2ccc(Cl)cc2Cl)s1",
"O=C(O)CCSc1nnc(-c2cccnc2)o1",
"O=C(O)CCSc1nnc(-c2ccncc2)o1",
"COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1"
] | [
"054943bbf7a886d0de5cccf2c480b7f8602956a6dbd4d706cd52b678edd5c073",
"7eb142bfbcddb0f530a7850eec5dcd3c35a103286511cba63e5d678969622f3b",
"22ea89c4efad1c58a5418282f313a2d65a12c3b1374ba768f982b2984e1aaa28",
"d570b048e887fb8d3530a697686a75c4acf26a5a7dc9c340acb20b1a2b3a2c1f",
"f71de5dd3744e9c28ab5f5672439efb6754... | 1.613333 |
chembl:1915140 | O=C(O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1 | f4d0fd26e1536ade70b25cb9a299bf251dd4307b8c0e6ec5c0211aecb234e4e9 | [
"Cc1cccc(-c2nnc(SCC(N)=O)o2)c1",
"CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"Cc1occc1-c1nnc(SCCC(=O)O)o1",
"CCCN(CCC)C(=O)CSc1nnc(-c2cccc(C)c2)o1",
"O=C(O)CCCc1nnc(-c2ccc(Cl)cc2Cl)o1",
"O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1",
"CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1"
] | [
"1d5032e0efc4f98fbdc43a787fd9c2630d1bc946541aa8b7138f49dc0a6bfe5a",
"8cf606b3768d870fddcbdf8248bf0649165f26fb257c26c22945ea39d01e2b26",
"73af942d3fcf9913de319554ccec8aaa5307997443de4bf0dc7145d1e655ccd1",
"adbf1952abcc677a8cad4c00a5901a76c4da52615675627826616196300ce47c",
"23f25ba852dbe81e2e675a3fcb20a29169e... | 1.613333 |
chembl:1915140 | COc1c(Cl)ccc(-c2nnc(SCCC(=O)O)o2)c1Cl | fdb5ca98f94237fff832633502b5c04a898aa1674075892a8eed91dbd2b65a68 | [
"Cc1cccc(-c2nnc(SCC(N)=O)o2)c1",
"CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"Cc1occc1-c1nnc(SCCC(=O)O)o1",
"CCCN(CCC)C(=O)CSc1nnc(-c2cccc(C)c2)o1",
"O=C(O)CCCc1nnc(-c2ccc(Cl)cc2Cl)o1",
"O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1",
"CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1"
] | [
"1d5032e0efc4f98fbdc43a787fd9c2630d1bc946541aa8b7138f49dc0a6bfe5a",
"8cf606b3768d870fddcbdf8248bf0649165f26fb257c26c22945ea39d01e2b26",
"73af942d3fcf9913de319554ccec8aaa5307997443de4bf0dc7145d1e655ccd1",
"adbf1952abcc677a8cad4c00a5901a76c4da52615675627826616196300ce47c",
"23f25ba852dbe81e2e675a3fcb20a29169e... | 1.602333 |
chembl:1915140 | COc1c(Cl)ccc(-c2nnc(SCCC(=O)O)o2)c1Cl | fdb5ca98f94237fff832633502b5c04a898aa1674075892a8eed91dbd2b65a68 | [
"COc1ccc(-c2n[nH]c(SCCC(=O)O)n2)cc1",
"O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COCCNC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1",
"O=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1",
"COc1cc(Cl)cc(Cl)c1-c1nnc(SCCC(=O)O)o1",
"Cc1cccc(-c2nnc(SCC(=O)O)o2)c1"
] | [
"9f9d1838c7b9c3cd871ef5e12a2a7e06516e6744fcbee0e3df94a5d975d7f437",
"07329f8a666e52f3660f71130bcef305b6f7ec5796941e74d18867aa4a8750d8",
"f6a026c1a53ed49baf2c4886a7923245855b40d906d9036ab32b5bf36896ca23",
"8aeb946a7c30f2d81231f2d88d412d8eabad49b563805d8089fca17d8bbc25fc",
"054943bbf7a886d0de5cccf2c480b7f8602... | 1.602333 |
chembl:1915140 | COc1cc(C)ccc1-c1nnc(SCCC(=O)O)o1 | ced8bd692bdf876f322e588859b47b8b6c7c5db6604c09552b5d1ec14125c2e3 | [
"COc1ccc(-c2n[nH]c(SCCC(=O)O)n2)cc1",
"O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COCCNC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1",
"O=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1",
"COc1cc(Cl)cc(Cl)c1-c1nnc(SCCC(=O)O)o1",
"Cc1cccc(-c2nnc(SCC(=O)O)o2)c1"
] | [
"9f9d1838c7b9c3cd871ef5e12a2a7e06516e6744fcbee0e3df94a5d975d7f437",
"07329f8a666e52f3660f71130bcef305b6f7ec5796941e74d18867aa4a8750d8",
"f6a026c1a53ed49baf2c4886a7923245855b40d906d9036ab32b5bf36896ca23",
"8aeb946a7c30f2d81231f2d88d412d8eabad49b563805d8089fca17d8bbc25fc",
"054943bbf7a886d0de5cccf2c480b7f8602... | 1.588 |
chembl:1915140 | COc1cc(C)ccc1-c1nnc(SCCC(=O)O)o1 | ced8bd692bdf876f322e588859b47b8b6c7c5db6604c09552b5d1ec14125c2e3 | [
"O=C(O)CCOc1nnc(-c2ccc(Cl)cc2Cl)s1",
"O=C(O)CCSc1nnc(-c2cccnc2)o1",
"O=C(O)CCSc1nnc(-c2ccncc2)o1",
"COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1",
"Cc1cccc(-c2nnc(SCC(N)=O)o2)c1",
"CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"Cc1occc1-c1nnc(SCCC(=O)O)o1"
] | [
"d570b048e887fb8d3530a697686a75c4acf26a5a7dc9c340acb20b1a2b3a2c1f",
"f71de5dd3744e9c28ab5f5672439efb67544f1331a472d4b0e10c82ae886c2fe",
"6b9c430aaa164f9b01b153591b08fe273106a2a904e996dfa621a89a20a8fdbb",
"59b613968dab02b76005f9b90c3907303698c1704004bcab82992abb94d3eaad",
"1d5032e0efc4f98fbdc43a787fd9c2630d1... | 1.588 |
chembl:1915140 | O=C(O)CCSc1nnc(-c2ccc(F)cc2Cl)o1 | 0fb8ed46a71bdd0a0aadef59f273f474e54aa0c4b11e0dd4241eff2b0c7cdc7b | [
"O=C(O)CCOc1nnc(-c2ccc(Cl)cc2Cl)s1",
"O=C(O)CCSc1nnc(-c2cccnc2)o1",
"O=C(O)CCSc1nnc(-c2ccncc2)o1",
"COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1",
"Cc1cccc(-c2nnc(SCC(N)=O)o2)c1",
"CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"Cc1occc1-c1nnc(SCCC(=O)O)o1"
] | [
"d570b048e887fb8d3530a697686a75c4acf26a5a7dc9c340acb20b1a2b3a2c1f",
"f71de5dd3744e9c28ab5f5672439efb67544f1331a472d4b0e10c82ae886c2fe",
"6b9c430aaa164f9b01b153591b08fe273106a2a904e996dfa621a89a20a8fdbb",
"59b613968dab02b76005f9b90c3907303698c1704004bcab82992abb94d3eaad",
"1d5032e0efc4f98fbdc43a787fd9c2630d1... | 1.586667 |
chembl:1915140 | O=C(O)CCSc1nnc(-c2ccc(F)cc2Cl)o1 | 0fb8ed46a71bdd0a0aadef59f273f474e54aa0c4b11e0dd4241eff2b0c7cdc7b | [
"CCCN(CCC)C(=O)CSc1nnc(-c2cccc(C)c2)o1",
"O=C(O)CCCc1nnc(-c2ccc(Cl)cc2Cl)o1",
"O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1",
"CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COc1ccc(-c2n[nH]c(SCCC(=O)O)n2)cc1",
"O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COCCNC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1"
] | [
"adbf1952abcc677a8cad4c00a5901a76c4da52615675627826616196300ce47c",
"23f25ba852dbe81e2e675a3fcb20a29169e8045a2349f38d2a96396ba8a648fd",
"4627dad40b241fbca295baaa4ca1b0d0acf3da36276f237319478b04a6c0e247",
"17f346da2f11b3ef7c86da85f356944beb6f43e993ac0d066f6ae9d0f758845e",
"9f9d1838c7b9c3cd871ef5e12a2a7e06516... | 1.586667 |
chembl:1915140 | Cc1ccc(-c2nnc(SCCC(=O)O)o2)cc1 | df3f15cac6bc7ab775c2155deb5e320e3f12e093088b251bb792970c0e75f948 | [
"CCCN(CCC)C(=O)CSc1nnc(-c2cccc(C)c2)o1",
"O=C(O)CCCc1nnc(-c2ccc(Cl)cc2Cl)o1",
"O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1",
"CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COc1ccc(-c2n[nH]c(SCCC(=O)O)n2)cc1",
"O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COCCNC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1"
] | [
"adbf1952abcc677a8cad4c00a5901a76c4da52615675627826616196300ce47c",
"23f25ba852dbe81e2e675a3fcb20a29169e8045a2349f38d2a96396ba8a648fd",
"4627dad40b241fbca295baaa4ca1b0d0acf3da36276f237319478b04a6c0e247",
"17f346da2f11b3ef7c86da85f356944beb6f43e993ac0d066f6ae9d0f758845e",
"9f9d1838c7b9c3cd871ef5e12a2a7e06516... | 1.582333 |
chembl:1915140 | Cc1ccc(-c2nnc(SCCC(=O)O)o2)cc1 | df3f15cac6bc7ab775c2155deb5e320e3f12e093088b251bb792970c0e75f948 | [
"c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1",
"O=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1",
"COc1cc(Cl)cc(Cl)c1-c1nnc(SCCC(=O)O)o1",
"Cc1cccc(-c2nnc(SCC(=O)O)o2)c1",
"O=C(O)CCOc1nnc(-c2ccc(Cl)cc2Cl)s1",
"O=C(O)CCSc1nnc(-c2cccnc2)o1",
"O=C(O)CCSc1nnc(-c2ccncc2)o1"
] | [
"8aeb946a7c30f2d81231f2d88d412d8eabad49b563805d8089fca17d8bbc25fc",
"054943bbf7a886d0de5cccf2c480b7f8602956a6dbd4d706cd52b678edd5c073",
"7eb142bfbcddb0f530a7850eec5dcd3c35a103286511cba63e5d678969622f3b",
"22ea89c4efad1c58a5418282f313a2d65a12c3b1374ba768f982b2984e1aaa28",
"d570b048e887fb8d3530a697686a75c4acf... | 1.582333 |
chembl:1915140 | COc1cc(Cl)ccc1-c1nnc(SCCC(=O)O)o1 | c6f7892a8427767a47f54110fd346eec977b30c9e423a2909714e5daf9bcd8cf | [
"c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1",
"O=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1",
"COc1cc(Cl)cc(Cl)c1-c1nnc(SCCC(=O)O)o1",
"Cc1cccc(-c2nnc(SCC(=O)O)o2)c1",
"O=C(O)CCOc1nnc(-c2ccc(Cl)cc2Cl)s1",
"O=C(O)CCSc1nnc(-c2cccnc2)o1",
"O=C(O)CCSc1nnc(-c2ccncc2)o1"
] | [
"8aeb946a7c30f2d81231f2d88d412d8eabad49b563805d8089fca17d8bbc25fc",
"054943bbf7a886d0de5cccf2c480b7f8602956a6dbd4d706cd52b678edd5c073",
"7eb142bfbcddb0f530a7850eec5dcd3c35a103286511cba63e5d678969622f3b",
"22ea89c4efad1c58a5418282f313a2d65a12c3b1374ba768f982b2984e1aaa28",
"d570b048e887fb8d3530a697686a75c4acf... | 1.580667 |
chembl:1915140 | COc1cc(Cl)ccc1-c1nnc(SCCC(=O)O)o1 | c6f7892a8427767a47f54110fd346eec977b30c9e423a2909714e5daf9bcd8cf | [
"COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1",
"Cc1cccc(-c2nnc(SCC(N)=O)o2)c1",
"CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"Cc1occc1-c1nnc(SCCC(=O)O)o1",
"CCCN(CCC)C(=O)CSc1nnc(-c2cccc(C)c2)o1",
"O=C(O)CCCc1nnc(-c2ccc(Cl)cc2Cl)o1",
"O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1"
] | [
"59b613968dab02b76005f9b90c3907303698c1704004bcab82992abb94d3eaad",
"1d5032e0efc4f98fbdc43a787fd9c2630d1bc946541aa8b7138f49dc0a6bfe5a",
"8cf606b3768d870fddcbdf8248bf0649165f26fb257c26c22945ea39d01e2b26",
"73af942d3fcf9913de319554ccec8aaa5307997443de4bf0dc7145d1e655ccd1",
"adbf1952abcc677a8cad4c00a5901a76c4d... | 1.580667 |
chembl:1915140 | COc1ccc(-c2nnc(SCCC(=O)O)o2)cc1 | 985e154b3ba30d2bdd2fc714671a3fc1c8a3cdde543bef5f76ef43756c414c2e | [
"COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1",
"Cc1cccc(-c2nnc(SCC(N)=O)o2)c1",
"CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"Cc1occc1-c1nnc(SCCC(=O)O)o1",
"CCCN(CCC)C(=O)CSc1nnc(-c2cccc(C)c2)o1",
"O=C(O)CCCc1nnc(-c2ccc(Cl)cc2Cl)o1",
"O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1"
] | [
"59b613968dab02b76005f9b90c3907303698c1704004bcab82992abb94d3eaad",
"1d5032e0efc4f98fbdc43a787fd9c2630d1bc946541aa8b7138f49dc0a6bfe5a",
"8cf606b3768d870fddcbdf8248bf0649165f26fb257c26c22945ea39d01e2b26",
"73af942d3fcf9913de319554ccec8aaa5307997443de4bf0dc7145d1e655ccd1",
"adbf1952abcc677a8cad4c00a5901a76c4d... | 1.56 |
chembl:1915140 | COc1ccc(-c2nnc(SCCC(=O)O)o2)cc1 | 985e154b3ba30d2bdd2fc714671a3fc1c8a3cdde543bef5f76ef43756c414c2e | [
"CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COc1ccc(-c2n[nH]c(SCCC(=O)O)n2)cc1",
"O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COCCNC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1",
"O=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1",
"COc1cc(Cl)cc(Cl)c1-c1nnc(SCCC(=O)O)o1"
] | [
"17f346da2f11b3ef7c86da85f356944beb6f43e993ac0d066f6ae9d0f758845e",
"9f9d1838c7b9c3cd871ef5e12a2a7e06516e6744fcbee0e3df94a5d975d7f437",
"07329f8a666e52f3660f71130bcef305b6f7ec5796941e74d18867aa4a8750d8",
"f6a026c1a53ed49baf2c4886a7923245855b40d906d9036ab32b5bf36896ca23",
"8aeb946a7c30f2d81231f2d88d412d8eaba... | 1.56 |
chembl:1915140 | Cc1cccc(-c2nnc(SCCC(=O)O)o2)c1 | df0046e9c933966606f78b1cde6b02a622e8f00ee92c8da56044d68f66060e4b | [
"CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COc1ccc(-c2n[nH]c(SCCC(=O)O)n2)cc1",
"O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"COCCNC(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1",
"c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1",
"O=C(O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1",
"COc1cc(Cl)cc(Cl)c1-c1nnc(SCCC(=O)O)o1"
] | [
"17f346da2f11b3ef7c86da85f356944beb6f43e993ac0d066f6ae9d0f758845e",
"9f9d1838c7b9c3cd871ef5e12a2a7e06516e6744fcbee0e3df94a5d975d7f437",
"07329f8a666e52f3660f71130bcef305b6f7ec5796941e74d18867aa4a8750d8",
"f6a026c1a53ed49baf2c4886a7923245855b40d906d9036ab32b5bf36896ca23",
"8aeb946a7c30f2d81231f2d88d412d8eaba... | 1.558333 |
chembl:1915140 | Cc1cccc(-c2nnc(SCCC(=O)O)o2)c1 | df0046e9c933966606f78b1cde6b02a622e8f00ee92c8da56044d68f66060e4b | [
"Cc1cccc(-c2nnc(SCC(=O)O)o2)c1",
"O=C(O)CCOc1nnc(-c2ccc(Cl)cc2Cl)s1",
"O=C(O)CCSc1nnc(-c2cccnc2)o1",
"O=C(O)CCSc1nnc(-c2ccncc2)o1",
"COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1",
"Cc1cccc(-c2nnc(SCC(N)=O)o2)c1",
"CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1"
] | [
"22ea89c4efad1c58a5418282f313a2d65a12c3b1374ba768f982b2984e1aaa28",
"d570b048e887fb8d3530a697686a75c4acf26a5a7dc9c340acb20b1a2b3a2c1f",
"f71de5dd3744e9c28ab5f5672439efb67544f1331a472d4b0e10c82ae886c2fe",
"6b9c430aaa164f9b01b153591b08fe273106a2a904e996dfa621a89a20a8fdbb",
"59b613968dab02b76005f9b90c390730369... | 1.558333 |
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