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:106144 | O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N(CC(O)=NO)Cc1ccccc1 | dfb8031421e9705ef3bc55f7c38dfed14434ee90f1ff253da22afe730d82e988 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.671667 |
chembl:106144 | O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N(CC(O)=NO)Cc1ccccc1 | dfb8031421e9705ef3bc55f7c38dfed14434ee90f1ff253da22afe730d82e988 | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.671667 |
chembl:106144 | CC(C(O)=NO)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F | 34289c460824ef3bda5b448178a13c7807a30712c8af7a85ebbab30648e58163 | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.666667 |
chembl:106144 | CC(C(O)=NO)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F | 34289c460824ef3bda5b448178a13c7807a30712c8af7a85ebbab30648e58163 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.666667 |
chembl:106144 | CC(C)CC(C(O)=NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 1328aef88055b18a0cf6ed37c94c2b16f147459528a6c1f39c5b36b95ffa3365 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.66 |
chembl:106144 | CC(C)CC(C(O)=NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 1328aef88055b18a0cf6ed37c94c2b16f147459528a6c1f39c5b36b95ffa3365 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.66 |
chembl:106144 | CC(C)C(C(O)=NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | e71df29731aacd1fb7b18e364495b3ef610e958697205317d2c2c978f67e7e61 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.656 |
chembl:106144 | CC(C)C(C(O)=NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | e71df29731aacd1fb7b18e364495b3ef610e958697205317d2c2c978f67e7e61 | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.656 |
chembl:106144 | CC(C(O)=NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 010aef24dad419bbfd916fa839015ca1230dcc84227a9d6fb77d6f6bc19764cf | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.654 |
chembl:106144 | CC(C(O)=NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 010aef24dad419bbfd916fa839015ca1230dcc84227a9d6fb77d6f6bc19764cf | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.654 |
chembl:106144 | COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(O)=NO)cc1 | 0bcad8b0f976244e113f6d893d62261dcbc0c971e98d78afbf72959610a71588 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.653333 |
chembl:106144 | COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(O)=NO)cc1 | 0bcad8b0f976244e113f6d893d62261dcbc0c971e98d78afbf72959610a71588 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.653333 |
chembl:106144 | O=[N+]([O-])c1ccccc1CN(CC(O)=NO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | e0c0dd866dcc27691879d9b23c658ac85d5fe3d72c553f52c84b4f1f786b293b | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.653333 |
chembl:106144 | O=[N+]([O-])c1ccccc1CN(CC(O)=NO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | e0c0dd866dcc27691879d9b23c658ac85d5fe3d72c553f52c84b4f1f786b293b | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.653333 |
chembl:106144 | CC(C(O)=NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 4cbd6a587586c634792c96b084ed1f0a1900ad193038a99048961e8d102d53ba | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.652667 |
chembl:106144 | CC(C(O)=NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 4cbd6a587586c634792c96b084ed1f0a1900ad193038a99048961e8d102d53ba | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.652667 |
chembl:106144 | COc1ccc(S(=O)(=O)N(CC(O)=NO)Cc2ccc([N+](=O)[O-])cc2)cc1 | 0f69b530b4405ef769a679d4eb7d1eb9aaa9af1434238332125d7d3b210c4bed | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.651667 |
chembl:106144 | COc1ccc(S(=O)(=O)N(CC(O)=NO)Cc2ccc([N+](=O)[O-])cc2)cc1 | 0f69b530b4405ef769a679d4eb7d1eb9aaa9af1434238332125d7d3b210c4bed | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.651667 |
chembl:106144 | O=S(=O)(N(CC(O)=NO)Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | da25d85ee60ede9bcb607877f75d18daeda47eeb962dbe977e3fe5cc3e2811dd | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.650667 |
chembl:106144 | O=S(=O)(N(CC(O)=NO)Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | da25d85ee60ede9bcb607877f75d18daeda47eeb962dbe977e3fe5cc3e2811dd | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.650667 |
chembl:106144 | CC(C(O)=NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 47450569c5b6a7a7fab68f4dd8fbb6a391a7d4d94883e22878acca73bc40b9b2 | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.647667 |
chembl:106144 | CC(C(O)=NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 47450569c5b6a7a7fab68f4dd8fbb6a391a7d4d94883e22878acca73bc40b9b2 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.647667 |
chembl:106144 | COc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(O)=NO)cc1 | 1a92b3f40f9c8f7cf1f2834468cb40e7c2647ea2e32de107873804f3d62fe574 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.647 |
chembl:106144 | COc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(O)=NO)cc1 | 1a92b3f40f9c8f7cf1f2834468cb40e7c2647ea2e32de107873804f3d62fe574 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.647 |
chembl:106144 | COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C(O)=NO)C(C)C)cc1 | 48f63d4a584d70ac931eae8ca69a775e6e225a9bf6041cd2b7f8b87c74dac445 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.645667 |
chembl:106144 | COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C(O)=NO)C(C)C)cc1 | 48f63d4a584d70ac931eae8ca69a775e6e225a9bf6041cd2b7f8b87c74dac445 | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.645667 |
chembl:106144 | COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)C(O)=NO)cc1 | e713661ca8c9fc559b4b9591828dc2fc8150530005f2d1915808b844962647b4 | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.645333 |
chembl:106144 | COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)C(O)=NO)cc1 | e713661ca8c9fc559b4b9591828dc2fc8150530005f2d1915808b844962647b4 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.645333 |
chembl:106144 | COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(O)=NO)cc1 | 5f26cef5ca07296d29af72ce98edc810ab0064e400774637feb5c631cd5cf975 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.642667 |
chembl:106144 | COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(O)=NO)cc1 | 5f26cef5ca07296d29af72ce98edc810ab0064e400774637feb5c631cd5cf975 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.642667 |
chembl:106144 | COc1ccc(S(=O)(=O)N(CC(O)=NO)Cc2ccccc2[N+](=O)[O-])cc1 | b2d9b46b921f20f4177ee5d40d9a9482ae11dea4d7fddb570659f939e150b67b | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.642333 |
chembl:106144 | COc1ccc(S(=O)(=O)N(CC(O)=NO)Cc2ccccc2[N+](=O)[O-])cc1 | b2d9b46b921f20f4177ee5d40d9a9482ae11dea4d7fddb570659f939e150b67b | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.642333 |
chembl:106144 | COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C(O)=NO)cc1 | b4bba9e4a9bbaa1090a8c6db3bfcf4945d88e1c222f43607ac6914079b3559ca | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.641333 |
chembl:106144 | COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C(O)=NO)cc1 | b4bba9e4a9bbaa1090a8c6db3bfcf4945d88e1c222f43607ac6914079b3559ca | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.641333 |
chembl:106144 | COc1ccc(S(=O)(=O)N(CC(O)=NO)Cc2ccccc2)cc1 | cb985babc8d41fba7c19c01b00a8ccde2d8c450f71cd1791d027a686b49f03e2 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.640667 |
chembl:106144 | COc1ccc(S(=O)(=O)N(CC(O)=NO)Cc2ccccc2)cc1 | cb985babc8d41fba7c19c01b00a8ccde2d8c450f71cd1791d027a686b49f03e2 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.640667 |
chembl:106144 | CC(C(O)=NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 540361e115401b2639bacdfef45d5d3a07ce20e96597c51ab257b5db5bc75da5 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.640667 |
chembl:106144 | CC(C(O)=NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 540361e115401b2639bacdfef45d5d3a07ce20e96597c51ab257b5db5bc75da5 | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.640667 |
chembl:106144 | O=[N+]([O-])c1ccc(CN(CC(O)=NO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 | 74480f8b937b8a738c0022ccfc44d8791c8b8f251428d7e38c1bc1204cfc5d56 | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.640333 |
chembl:106144 | O=[N+]([O-])c1ccc(CN(CC(O)=NO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 | 74480f8b937b8a738c0022ccfc44d8791c8b8f251428d7e38c1bc1204cfc5d56 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.640333 |
chembl:106144 | O=C(O)c1ccccc1S(=O)(=O)NO | 8c51b7434551952deea4d3dd3a1a23dae93b15ea3ed31930836805de6c41c28e | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.636667 |
chembl:106144 | O=C(O)c1ccccc1S(=O)(=O)NO | 8c51b7434551952deea4d3dd3a1a23dae93b15ea3ed31930836805de6c41c28e | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.636667 |
chembl:106144 | CC(C)C(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(O)=NO | b02d85de68a96e305900fcdf2e5410b7f772eb99268212e7ec96ae6d177e6d08 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.628667 |
chembl:106144 | CC(C)C(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(O)=NO | b02d85de68a96e305900fcdf2e5410b7f772eb99268212e7ec96ae6d177e6d08 | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.628667 |
chembl:106144 | O=S(=O)(NCC(O)=NO)c1c(F)c(F)c(F)c(F)c1F | 0166906bc2e988a358ae50b584e4a31a5fba83183d2af7de0a3826bedfe6e338 | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.628 |
chembl:106144 | O=S(=O)(NCC(O)=NO)c1c(F)c(F)c(F)c(F)c1F | 0166906bc2e988a358ae50b584e4a31a5fba83183d2af7de0a3826bedfe6e338 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.628 |
chembl:106144 | CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(O)=NO | dd01af3d4bcbae2b938fdb63aee4328ede872e174f5b7a1a01422e50e50960a1 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.627333 |
chembl:106144 | CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(O)=NO | dd01af3d4bcbae2b938fdb63aee4328ede872e174f5b7a1a01422e50e50960a1 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.627333 |
chembl:106144 | CC(C)CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(O)=NO | d8d94d1935f2e767cd7cf96af6a4b22648f8431657da1cfebdcf96376d10d3e3 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.627 |
chembl:106144 | CC(C)CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(O)=NO | d8d94d1935f2e767cd7cf96af6a4b22648f8431657da1cfebdcf96376d10d3e3 | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.627 |
chembl:106144 | O=S(=O)(NO)c1c(F)c(F)c(F)c(F)c1F | 322f531e0ff6add1787e47cc24b80c141565d522e311e98f5cccce6da01abb24 | [
"COc1ccc(S(=O)(=O)NO)cc1N",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccc(I)cc1",
"O=S(=O)(NO)c1ccc(Cl)cc1",
"O=S(=O)(NO)C(Cl)(Cl)Cl",
"O=S(=O)(NO)C(F)(F)F",
"CN(C)S(=O)(=O)NO"
] | [
"60d510aa6a3f002af952f0f364da01a533ceb2233c09e6c7777c2656d10bb9c4",
"eda825266f7d6075ce969503bcd2c5c8dbb774013e9949c98f76bcf314459dd6",
"4ea30dc9bad28497c36eb9c35b045b389446433a7059c8b98851ba6c0c541983",
"6806e2515f666fc5ab515ddca7147b8e3856f9555b75aacefb71cbcb259b67a8",
"c84fcc071bf7af347271ee9bcfb09604b0e... | 1.613333 |
chembl:106144 | O=S(=O)(NO)c1c(F)c(F)c(F)c(F)c1F | 322f531e0ff6add1787e47cc24b80c141565d522e311e98f5cccce6da01abb24 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.613333 |
chembl:106144 | O=S(=O)(NO)c1cccc(C(F)(F)F)c1 | d3eabc4ee0de2a8ffc8c8a1d4c7e48cb323e720c219157f4a3cf96aa225a5986 | [
"O=S(=O)(Cc1ccccc1)NO",
"O=[N+]([O-])c1ccccc1S(=O)(=O)NO",
"O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"O=S(=O)(NO)c1ccccc1",
"Cc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1"
] | [
"ea739c0b75242f287bcfacd6515ba0160a35daddebf26346b7c48c6b01ceeee4",
"cd389833b904077cccafb0fa49853ae15b9cc0646b27a0ed08d0615f5d63c2d7",
"f204ee711c1450ed5d0463e99f9beb577aafb337c309c5cab14de25f5e0e6a7d",
"d2d2f3511ab1ac7223deacfa130d680d919872c5a9fbd023409564194b9957af",
"c7f8bf73bff145b958fa11fa75c9d5d14ab... | 1.601667 |
chembl:106144 | O=S(=O)(NO)c1cccc(C(F)(F)F)c1 | d3eabc4ee0de2a8ffc8c8a1d4c7e48cb323e720c219157f4a3cf96aa225a5986 | [
"Nc1ccc(S(=O)(=O)NO)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl",
"O=S(=O)(NO)c1ccc(F)cc1",
"O=S(=O)(NO)c1ccc(Br)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)NO)cc1",
"COc1ccc(S(=O)(=O)NO)cc1",
"Cc1cc(C)c(S(=O)(=O)NO)c(C)c1"
] | [
"468f5fed2b06245699de350f01beb09983bf18db6c3da19fd4acfbd4ad4b60ad",
"9b75b36968d87399e5e0ef76a09ce77a60dc46e2541096f09f01fb50e2731a8a",
"3a4f2446178f97360b7193bcff07b74c5d9848c1634a16c6c1b6a6320702c12c",
"bc24acc26aeec5cbd9158dd044af49300dae33042c5d13d3d4accb52d9313248",
"24b4225272c4c8b520d48b923398fcddf1e... | 1.601667 |
chembl:1275382 | O=C(NCCc1ccncc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 | 7031d71ceafb99c39843c0ebb168f9695061d47eb4f45a5a489de9cb9bb879e3 | [
"CC(C)c1ccc(CCNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)cc1",
"NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1",
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(C#N)cc2)CC1",
"COc1cccc(CCNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)c1",
"O=C(NCCCc1ccncc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1... | [
"ebdfb08ad3a153c70e7f5098a7440c1dd7d2bb8cc865f7d222c23b61d9ff3b66",
"c6119165a4544d84ca9004b8ab6c0f587e49b9eb228d4de1ad1f8db8ec510686",
"f1c0447453be8b5db2646f28a0cd2f3abbbfae08ae7772308015b50a4218798b",
"d473ee59ada441a43c5a67fcca2392bb6888cb15175cfee4d6151f04fcc7f1d9",
"2ddd10efbbf7bc53b8e089a41da91788cb1... | 1.551667 |
chembl:1275382 | O=C(NCCc1ccncc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 | 7031d71ceafb99c39843c0ebb168f9695061d47eb4f45a5a489de9cb9bb879e3 | [
"Cn1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)n1",
"O=C(NCc1ccccc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCOCC2)CC1",
"O=C(NCCc1ccncc1)C1CCN(C(=O)NCCc2ccc(Cl)cc2)CC1",
"O=C(NCCc1ccccn1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"CC(C)Cn1c(C(=O... | [
"34464d6950f8b6ce53cd394e5db4a4fb27b7f78d5edc8fb4e309835604c408f2",
"20f1efea678c7c7d81b78e3a08accd422ad76dff3ee2f264083adb65bce27698",
"2831f8d9b7e4ba8d9f0042f02520e5a551617b312d0fd6713b55679e87a89a20",
"fbc21315ad2490a4ec5a478d34f3641d30d726737a2b75de58e2f6af5048a682",
"3cc86fc4cd0df27e805bbbae90069ee1675... | 1.551667 |
chembl:1275382 | C[C@@H](NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)c1ccncc1 | 9e653b1ac221d43740fd9812baaf04cdbf413f4d7345e91bcbbf8cdcdc487253 | [
"Cn1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)n1",
"O=C(NCc1ccccc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCOCC2)CC1",
"O=C(NCCc1ccncc1)C1CCN(C(=O)NCCc2ccc(Cl)cc2)CC1",
"O=C(NCCc1ccccn1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"CC(C)Cn1c(C(=O... | [
"34464d6950f8b6ce53cd394e5db4a4fb27b7f78d5edc8fb4e309835604c408f2",
"20f1efea678c7c7d81b78e3a08accd422ad76dff3ee2f264083adb65bce27698",
"2831f8d9b7e4ba8d9f0042f02520e5a551617b312d0fd6713b55679e87a89a20",
"fbc21315ad2490a4ec5a478d34f3641d30d726737a2b75de58e2f6af5048a682",
"3cc86fc4cd0df27e805bbbae90069ee1675... | 1.549 |
chembl:1275382 | C[C@@H](NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)c1ccncc1 | 9e653b1ac221d43740fd9812baaf04cdbf413f4d7345e91bcbbf8cdcdc487253 | [
"CC(C)(Cc1ccncc1)NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccncc2)CC1",
"O=C(NCCc1ccc(F)cc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"CN(C)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
... | [
"f5c8945ef6d4c1e08f98ab6398ef57dd81c0bdb6cfc83614d641406e02e37aa0",
"a54d11a638626530617ab9e81e2a9dd931761f345f1b60db0c701d413ace0dde",
"13adbf2c22bec90a6320070b1d54c0492e0f0a295140b3dacf13e7aee7473607",
"841386cd40a0e2989b4cc600f2834edc9961bb772514a675c7ad3c1b5e9d467e",
"cc432ea75dafdbff3b65052c06558a81700... | 1.549 |
chembl:1275382 | O=C(NCCc1ccncc1)C1CCN(C(=O)c2cc3ccc(F)cc3n2Cc2ccc(Cl)cc2)CC1 | 3eac20d2d94cb33c2cdb0cbc49da50b85331ddd00e5d6b60dab16d8ddea74226 | [
"CC(C)(Cc1ccncc1)NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccncc2)CC1",
"O=C(NCCc1ccc(F)cc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"CN(C)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
... | [
"f5c8945ef6d4c1e08f98ab6398ef57dd81c0bdb6cfc83614d641406e02e37aa0",
"a54d11a638626530617ab9e81e2a9dd931761f345f1b60db0c701d413ace0dde",
"13adbf2c22bec90a6320070b1d54c0492e0f0a295140b3dacf13e7aee7473607",
"841386cd40a0e2989b4cc600f2834edc9961bb772514a675c7ad3c1b5e9d467e",
"cc432ea75dafdbff3b65052c06558a81700... | 1.549 |
chembl:1275382 | O=C(NCCc1ccncc1)C1CCN(C(=O)c2cc3ccc(F)cc3n2Cc2ccc(Cl)cc2)CC1 | 3eac20d2d94cb33c2cdb0cbc49da50b85331ddd00e5d6b60dab16d8ddea74226 | [
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)CC1",
"COc1ccc(Cn2c(C(=O)N3CCC(C(=O)N(C)Cc4ccccc4)CC3)cc3ccccc32)cc1",
"O=C(NCc1ccco1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1",
"O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCCC2)CC1",
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc([N+](=O)[O... | [
"af975039901d625cd28c3916f914f4b1adc162f1912b1e38bc1717d6d594a7fc",
"84bce852807403b494a723d3c433a7af944c39418c98db4e014a9cdca3915045",
"394fe78d245c8d1e4dae010f8d0a1c4c80c8080c9e61ea5b33f062c797210e4f",
"d4b1aae5d92622377872ffcb624abb42f2880493fb65f58df5992a5eed040235",
"1fff74022ef84c03815b33622e87604990b... | 1.549 |
chembl:1275382 | O=C(NCCc1ccncc1)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1 | cd4f025db7fc071b63ea4c1735180e52cec8f68316dd356c6e02bb15665c23e9 | [
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)CC1",
"COc1ccc(Cn2c(C(=O)N3CCC(C(=O)N(C)Cc4ccccc4)CC3)cc3ccccc32)cc1",
"O=C(NCc1ccco1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1",
"O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCCC2)CC1",
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc([N+](=O)[O... | [
"af975039901d625cd28c3916f914f4b1adc162f1912b1e38bc1717d6d594a7fc",
"84bce852807403b494a723d3c433a7af944c39418c98db4e014a9cdca3915045",
"394fe78d245c8d1e4dae010f8d0a1c4c80c8080c9e61ea5b33f062c797210e4f",
"d4b1aae5d92622377872ffcb624abb42f2880493fb65f58df5992a5eed040235",
"1fff74022ef84c03815b33622e87604990b... | 1.547 |
chembl:1275382 | O=C(NCCc1ccncc1)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1 | cd4f025db7fc071b63ea4c1735180e52cec8f68316dd356c6e02bb15665c23e9 | [
"Cn1c(C(=O)N2CCC(C(=O)NCCc3ccncc3)CC2)cc2ccccc21",
"O=C(NCCc1ccncc1)C1CCN(C(=O)c2nccn2Cc2ccc(Cl)cc2)CC1",
"CC(=O)n1c(C(=O)N2CCC(C(=O)N(C)Cc3ccccc3)CC2)cc2ccccc21",
"CN1CCC(CNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)CC1",
"CC(C)c1ccc(CCNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)cc1",
"NC(=O)c1nc... | [
"a9d11eeb518dba52cb4c7b0ad1d419b1988c579e4fc82b9e3849e62a355bac5b",
"d0af034201a32f15e9fae088415218e539a78c2707e359234278e99d34271317",
"f3805bbfbe20ac9ed906f148f1b27099cdb12db3035d8109f533b2723d28cf05",
"3ae5493aa5b749c9d7eaae36fdeb9ccd8a9de5f33cbf1f5687813d17f55eb95e",
"ebdfb08ad3a153c70e7f5098a7440c1dd7d... | 1.547 |
chembl:1275382 | O=C(NCCc1ccncc1)C1CCN(C(=O)c2cc(F)cn2Cc2ccc(Cl)cc2)CC1 | 9a5fa42a28f4fae16cde7e4c0667895d4ada43a1330f8bd2536dd1825e8310cf | [
"Cn1c(C(=O)N2CCC(C(=O)NCCc3ccncc3)CC2)cc2ccccc21",
"O=C(NCCc1ccncc1)C1CCN(C(=O)c2nccn2Cc2ccc(Cl)cc2)CC1",
"CC(=O)n1c(C(=O)N2CCC(C(=O)N(C)Cc3ccccc3)CC2)cc2ccccc21",
"CN1CCC(CNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)CC1",
"CC(C)c1ccc(CCNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)cc1",
"NC(=O)c1nc... | [
"a9d11eeb518dba52cb4c7b0ad1d419b1988c579e4fc82b9e3849e62a355bac5b",
"d0af034201a32f15e9fae088415218e539a78c2707e359234278e99d34271317",
"f3805bbfbe20ac9ed906f148f1b27099cdb12db3035d8109f533b2723d28cf05",
"3ae5493aa5b749c9d7eaae36fdeb9ccd8a9de5f33cbf1f5687813d17f55eb95e",
"ebdfb08ad3a153c70e7f5098a7440c1dd7d... | 1.543333 |
chembl:1275382 | O=C(NCCc1ccncc1)C1CCN(C(=O)c2cc(F)cn2Cc2ccc(Cl)cc2)CC1 | 9a5fa42a28f4fae16cde7e4c0667895d4ada43a1330f8bd2536dd1825e8310cf | [
"COc1cccc(CCNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)c1",
"O=C(NCCCc1ccncc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)CC1",
"O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCC[C@H]2CO)CC1",
"Cn1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)n1... | [
"d473ee59ada441a43c5a67fcca2392bb6888cb15175cfee4d6151f04fcc7f1d9",
"2ddd10efbbf7bc53b8e089a41da91788cb1972e25d7b8749b44eb6381db6010c",
"259daa23089216df9ee9bc2fa4ddd5b53b0371f9b289038efe9dcbd5d686955a",
"9d4b703a67621d579e86103aaf37f05ea35864873b06ef9f916d5262ac27072c",
"34464d6950f8b6ce53cd394e5db4a4fb27b... | 1.543333 |
chembl:1275382 | O=C(NCCc1ccncc1)C1CCN(C(=O)c2cc3cc(F)ccc3n2Cc2ccc(Cl)cc2)CC1 | f9f30a3115dd45d8657d844de34f5a12ee3e1778b623b8331bda9707230d7de9 | [
"COc1cccc(CCNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)c1",
"O=C(NCCCc1ccncc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)CC1",
"O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCC[C@H]2CO)CC1",
"Cn1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)n1... | [
"d473ee59ada441a43c5a67fcca2392bb6888cb15175cfee4d6151f04fcc7f1d9",
"2ddd10efbbf7bc53b8e089a41da91788cb1972e25d7b8749b44eb6381db6010c",
"259daa23089216df9ee9bc2fa4ddd5b53b0371f9b289038efe9dcbd5d686955a",
"9d4b703a67621d579e86103aaf37f05ea35864873b06ef9f916d5262ac27072c",
"34464d6950f8b6ce53cd394e5db4a4fb27b... | 1.543333 |
chembl:1275382 | O=C(NCCc1ccncc1)C1CCN(C(=O)c2cc3cc(F)ccc3n2Cc2ccc(Cl)cc2)CC1 | f9f30a3115dd45d8657d844de34f5a12ee3e1778b623b8331bda9707230d7de9 | [
"O=C(NCCc1ccncc1)C1CCN(C(=O)NCCc2ccc(Cl)cc2)CC1",
"O=C(NCCc1ccccn1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"CC(C)Cn1c(C(=O)N2CCC(C(=O)N(C)Cc3ccccc3)CC2)cc2ccccc21",
"CN1CCN(C(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)CC1",
"CC(C)(Cc1ccncc1)NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1",
"CN(Cc1cc... | [
"fbc21315ad2490a4ec5a478d34f3641d30d726737a2b75de58e2f6af5048a682",
"3cc86fc4cd0df27e805bbbae90069ee16750c6500aabf7c60adf4830b5f646af",
"2d11df13d520ddc892a49f6932c0f698bdd0808ee4218de658a3d7fd6f7b79e9",
"3719eef770b2675bce469f8ea8125b34e6e064c691ffc973e0315dc0052a66f4",
"f5c8945ef6d4c1e08f98ab6398ef57dd81c... | 1.543333 |
chembl:1278068 | Nc1ncnc2c1oc1cc(-c3ccc(Cl)cc3Cl)cnc12 | 0c7f1a3401a1c6315c258f4844d974c19eee5e4c1e6a07e520207eb38ae34795 | [
"COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1OC",
"c1cnc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12",
"Fc1ccc(Nc2ncnc3c2oc2cccnc23)cc1Cl",
"COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1",
"Cc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1",
"COc1cc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc(OC)c1OC",
"COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c... | [
"80cafbfa1b7e0626e70644936131609e155c7d587ddab4d3a56984330502c25e",
"151d87cf081887fe08a776741a8338bbda0aa0a13d3406410e09b49685da127e",
"1471b202f56243db1b777a59b6165786306ac1f977b33a065f13c9c32b752786",
"e064d2565323d652088541d1f07e185cfa365a9144dd2cd5b5fb19b159be6048",
"e14fc132b8e7c8904b53643ec7a669a8393... | 1.652 |
chembl:1278068 | Nc1ncnc2c1oc1cc(-c3ccc(Cl)cc3Cl)cnc12 | 0c7f1a3401a1c6315c258f4844d974c19eee5e4c1e6a07e520207eb38ae34795 | [
"Nc1ncnc2c1oc1cc(-c3ccc(Cl)c(Cl)c3)cnc12",
"c1ccc(Nc2ncnc3c2oc2cccnc23)cc1",
"Fc1cc(Br)ccc1Nc1ncnc2c1oc1cccnc12",
"Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1",
"C1=COc2cc(Nc3ncnc4c3oc3cccnc34)ccc2O1",
"COc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1",
"Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl"... | [
"16278bf1247bc58f167a13733a81469d2c9df3b7626e9d64c022b94e5eace715",
"6296b0a1b719863a8510043df95fd0f1e98604ed549933f16fa0b8ddef714623",
"00502f63263daada7c81ee613902ecf48446d92b47af92908992a3185996bf2e",
"acf90ccfe3d44d3dcfce8962e3ba7078fd671daa471cea57189ed2a7345f4666",
"32f4f2070429728db6d481b8da15fe149fe... | 1.652 |
chembl:1278068 | Nc1ncnc2c1oc1cc(-c3ccc4c(c3)OCO4)cnc12 | d649a733b8e435dd2147842e997fb2a1c771110d0e9fd765291bb7212bb32700 | [
"Nc1ncnc2c1oc1cc(-c3ccc(Cl)c(Cl)c3)cnc12",
"c1ccc(Nc2ncnc3c2oc2cccnc23)cc1",
"Fc1cc(Br)ccc1Nc1ncnc2c1oc1cccnc12",
"Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1",
"C1=COc2cc(Nc3ncnc4c3oc3cccnc34)ccc2O1",
"COc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1",
"Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl"... | [
"16278bf1247bc58f167a13733a81469d2c9df3b7626e9d64c022b94e5eace715",
"6296b0a1b719863a8510043df95fd0f1e98604ed549933f16fa0b8ddef714623",
"00502f63263daada7c81ee613902ecf48446d92b47af92908992a3185996bf2e",
"acf90ccfe3d44d3dcfce8962e3ba7078fd671daa471cea57189ed2a7345f4666",
"32f4f2070429728db6d481b8da15fe149fe... | 1.625 |
chembl:1278068 | Nc1ncnc2c1oc1cc(-c3ccc4c(c3)OCO4)cnc12 | d649a733b8e435dd2147842e997fb2a1c771110d0e9fd765291bb7212bb32700 | [
"COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1OC",
"Fc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl",
"COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1OC",
"c1nc(Nc2ccc3c(c2)OCO3)c2oc3cc(-c4ccc5c(c4)OCO5)cnc3c2n1",
"Nc1ncnc2c1oc1cccnc12",
"COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1",
"c1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(... | [
"f980617139c5887a777cdeb71fcf11566e3efe2be95f91e1334ec5547f3def33",
"748a43d5d91ec2e78f56638a2aacf493896f30116923083513b83428d0f88d6f",
"56f582121cb629faa6d08da95b6bfa826fff16794ff540dfb5fb38795a17b2a0",
"df9e618cee49abfe63307c8445d195cf7fb58e1828c4fc2c99e81863ffdd078f",
"34c21d2b998ebe28790f75fab14f2a368da... | 1.625 |
chembl:1278068 | Cc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1 | d9bac492ed66d52cdc0201a3eb91f1f943feb5970f71da640c54e821e829c289 | [
"COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1OC",
"Fc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl",
"COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1OC",
"c1nc(Nc2ccc3c(c2)OCO3)c2oc3cc(-c4ccc5c(c4)OCO5)cnc3c2n1",
"Nc1ncnc2c1oc1cccnc12",
"COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1",
"c1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(... | [
"f980617139c5887a777cdeb71fcf11566e3efe2be95f91e1334ec5547f3def33",
"748a43d5d91ec2e78f56638a2aacf493896f30116923083513b83428d0f88d6f",
"56f582121cb629faa6d08da95b6bfa826fff16794ff540dfb5fb38795a17b2a0",
"df9e618cee49abfe63307c8445d195cf7fb58e1828c4fc2c99e81863ffdd078f",
"34c21d2b998ebe28790f75fab14f2a368da... | 1.615333 |
chembl:1278068 | Cc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1 | d9bac492ed66d52cdc0201a3eb91f1f943feb5970f71da640c54e821e829c289 | [
"COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1OC",
"c1cnc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12",
"Fc1ccc(Nc2ncnc3c2oc2cccnc23)cc1Cl",
"COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1",
"Cc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1",
"COc1cc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc(OC)c1OC",
"COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c... | [
"80cafbfa1b7e0626e70644936131609e155c7d587ddab4d3a56984330502c25e",
"151d87cf081887fe08a776741a8338bbda0aa0a13d3406410e09b49685da127e",
"1471b202f56243db1b777a59b6165786306ac1f977b33a065f13c9c32b752786",
"e064d2565323d652088541d1f07e185cfa365a9144dd2cd5b5fb19b159be6048",
"e14fc132b8e7c8904b53643ec7a669a8393... | 1.615333 |
chembl:1278068 | Nc1ncnc2c1oc1cc(-c3ccccc3)cnc12 | 1ff4a2f99ef2e4a5ccb3c81d91eea68a08f92f6f944cfd9f3696b2399be8fa69 | [
"COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1OC",
"c1cnc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12",
"Fc1ccc(Nc2ncnc3c2oc2cccnc23)cc1Cl",
"COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1",
"Cc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1",
"COc1cc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc(OC)c1OC",
"COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c... | [
"80cafbfa1b7e0626e70644936131609e155c7d587ddab4d3a56984330502c25e",
"151d87cf081887fe08a776741a8338bbda0aa0a13d3406410e09b49685da127e",
"1471b202f56243db1b777a59b6165786306ac1f977b33a065f13c9c32b752786",
"e064d2565323d652088541d1f07e185cfa365a9144dd2cd5b5fb19b159be6048",
"e14fc132b8e7c8904b53643ec7a669a8393... | 1.613667 |
chembl:1278068 | Nc1ncnc2c1oc1cc(-c3ccccc3)cnc12 | 1ff4a2f99ef2e4a5ccb3c81d91eea68a08f92f6f944cfd9f3696b2399be8fa69 | [
"Nc1ncnc2c1oc1cc(-c3ccc(Cl)c(Cl)c3)cnc12",
"c1ccc(Nc2ncnc3c2oc2cccnc23)cc1",
"Fc1cc(Br)ccc1Nc1ncnc2c1oc1cccnc12",
"Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1",
"C1=COc2cc(Nc3ncnc4c3oc3cccnc34)ccc2O1",
"COc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1",
"Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl"... | [
"16278bf1247bc58f167a13733a81469d2c9df3b7626e9d64c022b94e5eace715",
"6296b0a1b719863a8510043df95fd0f1e98604ed549933f16fa0b8ddef714623",
"00502f63263daada7c81ee613902ecf48446d92b47af92908992a3185996bf2e",
"acf90ccfe3d44d3dcfce8962e3ba7078fd671daa471cea57189ed2a7345f4666",
"32f4f2070429728db6d481b8da15fe149fe... | 1.613667 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 99da0fa7fb241cc78bf11bc8ec0a1ab8bfa98a3020d8342ee3c38d870046f198 | [
"Cc1cc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1C",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NCCc3... | [
"068e371140114d6298a9a7d81602cb88272035417c7d0aab61cf1cec087bdf91",
"de90d52d5eeb63a92a602a41798555aaa30ca14b4f301b6e5459a5a78f194df7",
"fada080947cc0016c2b33b0679156be50f87ffaa2ce22f646e808850025d571f",
"e9265ac55436ebd1dfa0e63e3b6a6ae3346bf927c751b07e2f25cc82556b133a",
"f9afefad0779c12f4d0adfa044a6a4b1798... | 1.654667 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 99da0fa7fb241cc78bf11bc8ec0a1ab8bfa98a3020d8342ee3c38d870046f198 | [
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1",
"CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"Cc1cc(NS(=O)(=O)CCNC(=O)Cc2ccc(Cl)c(Cl)c2)no1",
"Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)no1",
"Cc1cc(NC(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(... | [
"c944c5a0f9ba21710899148ccd2f8dc24f059030cbe8d3327ad55c794da78769",
"6a170ece84fddeccafa37a22f6de6b03542266094c7215c1cdc2b2051cf99ce0",
"16455471407770e704e617cd02ccdc9593e452f7e899fb36cf4ab1d012e88e92",
"f3319c53aad2ed55916793d8892582bf549be64b4c082ec1e0ea2a3ef964f285",
"b3a652fb261e1ab8766cecde074124e2312... | 1.654667 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1 | f2b175ed5943eba7c65cc6845c1887a1ecb1360874048e7657ed8e84c7b18fc3 | [
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1",
"CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"Cc1cc(NS(=O)(=O)CCNC(=O)Cc2ccc(Cl)c(Cl)c2)no1",
"Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)no1",
"Cc1cc(NC(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(... | [
"c944c5a0f9ba21710899148ccd2f8dc24f059030cbe8d3327ad55c794da78769",
"6a170ece84fddeccafa37a22f6de6b03542266094c7215c1cdc2b2051cf99ce0",
"16455471407770e704e617cd02ccdc9593e452f7e899fb36cf4ab1d012e88e92",
"f3319c53aad2ed55916793d8892582bf549be64b4c082ec1e0ea2a3ef964f285",
"b3a652fb261e1ab8766cecde074124e2312... | 1.651 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1 | f2b175ed5943eba7c65cc6845c1887a1ecb1360874048e7657ed8e84c7b18fc3 | [
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC",
"Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1",
"Cc1cc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C... | [
"511b60471558077dda1275f12987c8faeddf6d18621dc6813a90e0e829f213ee",
"762ff5648fe3dc4b82e342ad331873759347fc85b9fcc944ffd76227aeeb30b0",
"068e371140114d6298a9a7d81602cb88272035417c7d0aab61cf1cec087bdf91",
"de90d52d5eeb63a92a602a41798555aaa30ca14b4f301b6e5459a5a78f194df7",
"fada080947cc0016c2b33b0679156be50f8... | 1.651 |
chembl:1288119 | O=C(Cc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | b19374cabdad57d171aa71754726a626bd8100f48e6949f22c2d589945ab9c5f | [
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC",
"Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1",
"Cc1cc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C... | [
"511b60471558077dda1275f12987c8faeddf6d18621dc6813a90e0e829f213ee",
"762ff5648fe3dc4b82e342ad331873759347fc85b9fcc944ffd76227aeeb30b0",
"068e371140114d6298a9a7d81602cb88272035417c7d0aab61cf1cec087bdf91",
"de90d52d5eeb63a92a602a41798555aaa30ca14b4f301b6e5459a5a78f194df7",
"fada080947cc0016c2b33b0679156be50f8... | 1.639 |
chembl:1288119 | O=C(Cc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | b19374cabdad57d171aa71754726a626bd8100f48e6949f22c2d589945ab9c5f | [
"Cc1cc(NS(=O)(=O)c2ccc(NCCc3ccc(Cl)c(Cl)c3)cc2)no1",
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1",
"CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"Cc1cc(NS(=O)(=O)CCNC(=O)Cc2ccc(Cl)c(Cl)c2)no1",
"Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3... | [
"679f19f16a208e7bbac80b7430249946e915ff80e90b55e83f899a787253f6ad",
"08fb374b96408026d7f128c15a95dc26e61414b9c742fb0c74975c42b20ff8b3",
"c944c5a0f9ba21710899148ccd2f8dc24f059030cbe8d3327ad55c794da78769",
"6a170ece84fddeccafa37a22f6de6b03542266094c7215c1cdc2b2051cf99ce0",
"16455471407770e704e617cd02ccdc9593e... | 1.639 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccon2)cc1 | 2b23af61cd87ebea36c255bff305dfd882e80046c0e379b9dd8d32dee4775426 | [
"Cc1cc(NS(=O)(=O)c2ccc(NCCc3ccc(Cl)c(Cl)c3)cc2)no1",
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1",
"CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"Cc1cc(NS(=O)(=O)CCNC(=O)Cc2ccc(Cl)c(Cl)c2)no1",
"Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3... | [
"679f19f16a208e7bbac80b7430249946e915ff80e90b55e83f899a787253f6ad",
"08fb374b96408026d7f128c15a95dc26e61414b9c742fb0c74975c42b20ff8b3",
"c944c5a0f9ba21710899148ccd2f8dc24f059030cbe8d3327ad55c794da78769",
"6a170ece84fddeccafa37a22f6de6b03542266094c7215c1cdc2b2051cf99ce0",
"16455471407770e704e617cd02ccdc9593e... | 1.638 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccon2)cc1 | 2b23af61cd87ebea36c255bff305dfd882e80046c0e379b9dd8d32dee4775426 | [
"Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC",
"Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1",
"Cc1cc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)no1",
"Cc1cc(NS(=O)(=O... | [
"68d9fef5abb2307113b4c9945614123544f97691cfe637d28c7e9f7f5baef7a6",
"e22fee11a439cf93cf82669b3f49a716a8c834536362fc5a7245bb92fc09a5a0",
"511b60471558077dda1275f12987c8faeddf6d18621dc6813a90e0e829f213ee",
"762ff5648fe3dc4b82e342ad331873759347fc85b9fcc944ffd76227aeeb30b0",
"068e371140114d6298a9a7d81602cb88272... | 1.638 |
chembl:1288119 | O=C(Cc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1 | 1bdf2a081533caf8f93211b69f8c5d07d5a69276a58ea453af87b9f5d6c3359b | [
"Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC",
"Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1",
"Cc1cc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)no1",
"Cc1cc(NS(=O)(=O... | [
"68d9fef5abb2307113b4c9945614123544f97691cfe637d28c7e9f7f5baef7a6",
"e22fee11a439cf93cf82669b3f49a716a8c834536362fc5a7245bb92fc09a5a0",
"511b60471558077dda1275f12987c8faeddf6d18621dc6813a90e0e829f213ee",
"762ff5648fe3dc4b82e342ad331873759347fc85b9fcc944ffd76227aeeb30b0",
"068e371140114d6298a9a7d81602cb88272... | 1.633667 |
chembl:1288119 | O=C(Cc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1 | 1bdf2a081533caf8f93211b69f8c5d07d5a69276a58ea453af87b9f5d6c3359b | [
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1C",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NCCc3ccc(Cl)c(Cl)c3)cc2)no1",
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1",
"CN(C)c1cccc(NS(=O)(=O)c2... | [
"e9265ac55436ebd1dfa0e63e3b6a6ae3346bf927c751b07e2f25cc82556b133a",
"f9afefad0779c12f4d0adfa044a6a4b1798e4a9e807072033bd81e7b044819e7",
"679f19f16a208e7bbac80b7430249946e915ff80e90b55e83f899a787253f6ad",
"08fb374b96408026d7f128c15a95dc26e61414b9c742fb0c74975c42b20ff8b3",
"c944c5a0f9ba21710899148ccd2f8dc24f0... | 1.633667 |
chembl:1288119 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1 | cafc74110fc5e75aff64ae44a90316f1af3873b5757a08c045165836f491e1bc | [
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1C",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NCCc3ccc(Cl)c(Cl)c3)cc2)no1",
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1",
"CN(C)c1cccc(NS(=O)(=O)c2... | [
"e9265ac55436ebd1dfa0e63e3b6a6ae3346bf927c751b07e2f25cc82556b133a",
"f9afefad0779c12f4d0adfa044a6a4b1798e4a9e807072033bd81e7b044819e7",
"679f19f16a208e7bbac80b7430249946e915ff80e90b55e83f899a787253f6ad",
"08fb374b96408026d7f128c15a95dc26e61414b9c742fb0c74975c42b20ff8b3",
"c944c5a0f9ba21710899148ccd2f8dc24f0... | 1.629667 |
chembl:1288119 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1 | cafc74110fc5e75aff64ae44a90316f1af3873b5757a08c045165836f491e1bc | [
"Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)no1",
"Cc1cc(NC(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC",
"Cc1cc(NC(=O)c2c... | [
"f3319c53aad2ed55916793d8892582bf549be64b4c082ec1e0ea2a3ef964f285",
"b3a652fb261e1ab8766cecde074124e2312d4ea54cb55cd7f11512733712eaa4",
"68d9fef5abb2307113b4c9945614123544f97691cfe637d28c7e9f7f5baef7a6",
"e22fee11a439cf93cf82669b3f49a716a8c834536362fc5a7245bb92fc09a5a0",
"511b60471558077dda1275f12987c8faedd... | 1.629667 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1 | 2bf667f38c83747291f639abe378c9e2694e70a9aaf0ab24a6fb12bced775969 | [
"Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)no1",
"Cc1cc(NC(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC",
"Cc1cc(NC(=O)c2c... | [
"f3319c53aad2ed55916793d8892582bf549be64b4c082ec1e0ea2a3ef964f285",
"b3a652fb261e1ab8766cecde074124e2312d4ea54cb55cd7f11512733712eaa4",
"68d9fef5abb2307113b4c9945614123544f97691cfe637d28c7e9f7f5baef7a6",
"e22fee11a439cf93cf82669b3f49a716a8c834536362fc5a7245bb92fc09a5a0",
"511b60471558077dda1275f12987c8faedd... | 1.626333 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1 | 2bf667f38c83747291f639abe378c9e2694e70a9aaf0ab24a6fb12bced775969 | [
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1C",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NCCc3ccc(Cl)c(Cl)c3)cc2)no1",
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(... | [
"de90d52d5eeb63a92a602a41798555aaa30ca14b4f301b6e5459a5a78f194df7",
"fada080947cc0016c2b33b0679156be50f87ffaa2ce22f646e808850025d571f",
"e9265ac55436ebd1dfa0e63e3b6a6ae3346bf927c751b07e2f25cc82556b133a",
"f9afefad0779c12f4d0adfa044a6a4b1798e4a9e807072033bd81e7b044819e7",
"679f19f16a208e7bbac80b7430249946e91... | 1.626333 |
chembl:1288119 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)c(Cl)c3)cc2)no1 | 435c7a9bd36e1014e64d200a4396368dd9a9e01676d41b1b61d5dfe0b21622ab | [
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1C",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NCCc3ccc(Cl)c(Cl)c3)cc2)no1",
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(... | [
"de90d52d5eeb63a92a602a41798555aaa30ca14b4f301b6e5459a5a78f194df7",
"fada080947cc0016c2b33b0679156be50f87ffaa2ce22f646e808850025d571f",
"e9265ac55436ebd1dfa0e63e3b6a6ae3346bf927c751b07e2f25cc82556b133a",
"f9afefad0779c12f4d0adfa044a6a4b1798e4a9e807072033bd81e7b044819e7",
"679f19f16a208e7bbac80b7430249946e91... | 1.619667 |
chembl:1288119 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)c(Cl)c3)cc2)no1 | 435c7a9bd36e1014e64d200a4396368dd9a9e01676d41b1b61d5dfe0b21622ab | [
"CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"Cc1cc(NS(=O)(=O)CCNC(=O)Cc2ccc(Cl)c(Cl)c2)no1",
"Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)no1",
"Cc1cc(NC(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"CCOC(=O)c1cccc(NS(=O)(=O... | [
"6a170ece84fddeccafa37a22f6de6b03542266094c7215c1cdc2b2051cf99ce0",
"16455471407770e704e617cd02ccdc9593e452f7e899fb36cf4ab1d012e88e92",
"f3319c53aad2ed55916793d8892582bf549be64b4c082ec1e0ea2a3ef964f285",
"b3a652fb261e1ab8766cecde074124e2312d4ea54cb55cd7f11512733712eaa4",
"68d9fef5abb2307113b4c9945614123544f... | 1.619667 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)O)cc1 | 40a6384e5db6606978f06dc0bd84a1bc553ae33128081d2b1e0030f38c403f26 | [
"CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"Cc1cc(NS(=O)(=O)CCNC(=O)Cc2ccc(Cl)c(Cl)c2)no1",
"Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)no1",
"Cc1cc(NC(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"CCOC(=O)c1cccc(NS(=O)(=O... | [
"6a170ece84fddeccafa37a22f6de6b03542266094c7215c1cdc2b2051cf99ce0",
"16455471407770e704e617cd02ccdc9593e452f7e899fb36cf4ab1d012e88e92",
"f3319c53aad2ed55916793d8892582bf549be64b4c082ec1e0ea2a3ef964f285",
"b3a652fb261e1ab8766cecde074124e2312d4ea54cb55cd7f11512733712eaa4",
"68d9fef5abb2307113b4c9945614123544f... | 1.619667 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)O)cc1 | 40a6384e5db6606978f06dc0bd84a1bc553ae33128081d2b1e0030f38c403f26 | [
"Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1",
"Cc1cc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1C",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)c3c... | [
"762ff5648fe3dc4b82e342ad331873759347fc85b9fcc944ffd76227aeeb30b0",
"068e371140114d6298a9a7d81602cb88272035417c7d0aab61cf1cec087bdf91",
"de90d52d5eeb63a92a602a41798555aaa30ca14b4f301b6e5459a5a78f194df7",
"fada080947cc0016c2b33b0679156be50f87ffaa2ce22f646e808850025d571f",
"e9265ac55436ebd1dfa0e63e3b6a6ae3346... | 1.619667 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1 | e8dea85f2184be4fc6cec754436d8f81db967509780a39171e915a706ef26c88 | [
"Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1",
"Cc1cc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1C",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)c3c... | [
"762ff5648fe3dc4b82e342ad331873759347fc85b9fcc944ffd76227aeeb30b0",
"068e371140114d6298a9a7d81602cb88272035417c7d0aab61cf1cec087bdf91",
"de90d52d5eeb63a92a602a41798555aaa30ca14b4f301b6e5459a5a78f194df7",
"fada080947cc0016c2b33b0679156be50f87ffaa2ce22f646e808850025d571f",
"e9265ac55436ebd1dfa0e63e3b6a6ae3346... | 1.616333 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1 | e8dea85f2184be4fc6cec754436d8f81db967509780a39171e915a706ef26c88 | [
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1",
"CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"Cc1cc(NS(=O)(=O)CCNC(=O)Cc2ccc(Cl)c(Cl)c2)no1",
"Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)no1",
"Cc1cc(NC(=O)c2ccc(NC(=O)Cc3... | [
"08fb374b96408026d7f128c15a95dc26e61414b9c742fb0c74975c42b20ff8b3",
"c944c5a0f9ba21710899148ccd2f8dc24f059030cbe8d3327ad55c794da78769",
"6a170ece84fddeccafa37a22f6de6b03542266094c7215c1cdc2b2051cf99ce0",
"16455471407770e704e617cd02ccdc9593e452f7e899fb36cf4ab1d012e88e92",
"f3319c53aad2ed55916793d8892582bf549... | 1.616333 |
chembl:1288119 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(F)c3)cc2)no1 | 63040d774116769c18a41c79e7a5c737c8d66b851adbae7b2af3a2b482a3c139 | [
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1",
"CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"Cc1cc(NS(=O)(=O)CCNC(=O)Cc2ccc(Cl)c(Cl)c2)no1",
"Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)no1",
"Cc1cc(NC(=O)c2ccc(NC(=O)Cc3... | [
"08fb374b96408026d7f128c15a95dc26e61414b9c742fb0c74975c42b20ff8b3",
"c944c5a0f9ba21710899148ccd2f8dc24f059030cbe8d3327ad55c794da78769",
"6a170ece84fddeccafa37a22f6de6b03542266094c7215c1cdc2b2051cf99ce0",
"16455471407770e704e617cd02ccdc9593e452f7e899fb36cf4ab1d012e88e92",
"f3319c53aad2ed55916793d8892582bf549... | 1.614667 |
chembl:1288119 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(F)c3)cc2)no1 | 63040d774116769c18a41c79e7a5c737c8d66b851adbae7b2af3a2b482a3c139 | [
"CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC",
"Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1",
"Cc1cc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O... | [
"e22fee11a439cf93cf82669b3f49a716a8c834536362fc5a7245bb92fc09a5a0",
"511b60471558077dda1275f12987c8faeddf6d18621dc6813a90e0e829f213ee",
"762ff5648fe3dc4b82e342ad331873759347fc85b9fcc944ffd76227aeeb30b0",
"068e371140114d6298a9a7d81602cb88272035417c7d0aab61cf1cec087bdf91",
"de90d52d5eeb63a92a602a41798555aaa30... | 1.614667 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1 | 5b4ecb36eb73bafb74639d0aedbf5c1945e5a57c88197c97fdc33961251c00f0 | [
"CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC",
"Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1",
"Cc1cc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O... | [
"e22fee11a439cf93cf82669b3f49a716a8c834536362fc5a7245bb92fc09a5a0",
"511b60471558077dda1275f12987c8faeddf6d18621dc6813a90e0e829f213ee",
"762ff5648fe3dc4b82e342ad331873759347fc85b9fcc944ffd76227aeeb30b0",
"068e371140114d6298a9a7d81602cb88272035417c7d0aab61cf1cec087bdf91",
"de90d52d5eeb63a92a602a41798555aaa30... | 1.613 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1 | 5b4ecb36eb73bafb74639d0aedbf5c1945e5a57c88197c97fdc33961251c00f0 | [
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NCCc3ccc(Cl)c(Cl)c3)cc2)no1",
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1",
"CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"Cc1cc(NS(=O)(=O)... | [
"f9afefad0779c12f4d0adfa044a6a4b1798e4a9e807072033bd81e7b044819e7",
"679f19f16a208e7bbac80b7430249946e915ff80e90b55e83f899a787253f6ad",
"08fb374b96408026d7f128c15a95dc26e61414b9c742fb0c74975c42b20ff8b3",
"c944c5a0f9ba21710899148ccd2f8dc24f059030cbe8d3327ad55c794da78769",
"6a170ece84fddeccafa37a22f6de6b03542... | 1.613 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cc[nH]n2)cc1 | 45f177e53d4e93b09b9ced1bd5a626aacaacd9ef921d8ef1da679b9c0d61a5d2 | [
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NCCc3ccc(Cl)c(Cl)c3)cc2)no1",
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1",
"CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"Cc1cc(NS(=O)(=O)... | [
"f9afefad0779c12f4d0adfa044a6a4b1798e4a9e807072033bd81e7b044819e7",
"679f19f16a208e7bbac80b7430249946e915ff80e90b55e83f899a787253f6ad",
"08fb374b96408026d7f128c15a95dc26e61414b9c742fb0c74975c42b20ff8b3",
"c944c5a0f9ba21710899148ccd2f8dc24f059030cbe8d3327ad55c794da78769",
"6a170ece84fddeccafa37a22f6de6b03542... | 1.613 |
chembl:1288119 | O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cc[nH]n2)cc1 | 45f177e53d4e93b09b9ced1bd5a626aacaacd9ef921d8ef1da679b9c0d61a5d2 | [
"Cc1cc(NC(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC",
"Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1",
"Cc1cc(NS(=O)(=O)c2c... | [
"b3a652fb261e1ab8766cecde074124e2312d4ea54cb55cd7f11512733712eaa4",
"68d9fef5abb2307113b4c9945614123544f97691cfe637d28c7e9f7f5baef7a6",
"e22fee11a439cf93cf82669b3f49a716a8c834536362fc5a7245bb92fc09a5a0",
"511b60471558077dda1275f12987c8faeddf6d18621dc6813a90e0e829f213ee",
"762ff5648fe3dc4b82e342ad33187375934... | 1.613 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.