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:1479053 | CCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)CC | 1ff9ca36821bf55c45c2ea1a793ded6eca5c6b7119836dadf108683ac3c8f5b1 | [
"COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccc(CN(C)C)cc3)c1)CC2",
"COc1cc2c(cc1CCNCCCCNCCc1cc3c(cc1OC)CCCC3)CCCC2",
"CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12",
"CCOc1ccccc1CNc1nccc(NCc2ccc(Cl)cc2Cl)n1",
"O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(NCCCN4CCOCC4)c(F)c3)n2)c1)c1c(F)cccc1F",
"... | [
"9f84d3d4ea0a68c9d5a6ae41aaed448e657196e03b88407ab6094c449b6d6f47",
"95b55e8024f8b368b3545e835de1a2f3182fc9bb9ed34110d35fdacf22a357ce",
"c03d42335ed18b893f1f7d82fa28d700e4d1f958d1a5fe35ed5dee0315f60a9f",
"c2996e0440d9a85db3308df798b114f093f79eefeaa984bb33cb5d4157b7448b",
"1d69db8a9c39fc05124078452afa11d5142... | 1.607 |
chembl:1479053 | CCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)CC | 1ff9ca36821bf55c45c2ea1a793ded6eca5c6b7119836dadf108683ac3c8f5b1 | [
"O=C(c1ccc([N+](=O)[O-])o1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1",
"CC(=NNC(=S)NCCc1ccccc1)c1ccccn1",
"CCCCCCN=C(N)c1ccc(OCCCCCOc2ccc(C(=N)NCCCCCC)cc2)cc1",
"CC(Cc1ccc(NC(=O)c2ccc(CNCCc3ccccc3)cc2)cc1)NCCc1cccc(Cl)c1",
"COc1c(CNCCCCCCNCc2c(OC)c(OC)c3ccccc3c2OC)c(OC)c2ccccc2c1OC",
"CSc1ccccc1C(=O)Nc1nc(-c2ccccn2)c... | [
"35fe1a6b5549d9e6f538fe3b4f0102b785675999033c7e51da6cdc847cc5fac2",
"14db35605ab380506f253d32b7086838e9ea7e564fcd0e07bbc0c1bd63992794",
"e941ab55a10355d401eb5cef402e5a556fac60982ee693ba4d1abaae966063d1",
"d42f2f72f05f693d0d3eadf8b65ff48c886931b7c22fb19d2f5da226e1a4fbec",
"fe9d1cc755f110c343b162c6b8af348663f... | 1.607 |
chembl:1479053 | CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2 | 729dba2f6fb02de6df789ac73c1b860f4ddf6d13467e791e1a30b0583a1f9e95 | [
"O=C(c1ccc([N+](=O)[O-])o1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1",
"CC(=NNC(=S)NCCc1ccccc1)c1ccccn1",
"CCCCCCN=C(N)c1ccc(OCCCCCOc2ccc(C(=N)NCCCCCC)cc2)cc1",
"CC(Cc1ccc(NC(=O)c2ccc(CNCCc3ccccc3)cc2)cc1)NCCc1cccc(Cl)c1",
"COc1c(CNCCCCCCNCc2c(OC)c(OC)c3ccccc3c2OC)c(OC)c2ccccc2c1OC",
"CSc1ccccc1C(=O)Nc1nc(-c2ccccn2)c... | [
"35fe1a6b5549d9e6f538fe3b4f0102b785675999033c7e51da6cdc847cc5fac2",
"14db35605ab380506f253d32b7086838e9ea7e564fcd0e07bbc0c1bd63992794",
"e941ab55a10355d401eb5cef402e5a556fac60982ee693ba4d1abaae966063d1",
"d42f2f72f05f693d0d3eadf8b65ff48c886931b7c22fb19d2f5da226e1a4fbec",
"fe9d1cc755f110c343b162c6b8af348663f... | 1.606667 |
chembl:1479053 | CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2 | 729dba2f6fb02de6df789ac73c1b860f4ddf6d13467e791e1a30b0583a1f9e95 | [
"Fc1ccc2nc(Nc3nc(-c4ccccn4)cs3)sc2c1",
"COc1cc2ccccc2cc1CCNCCCCNCCc1cc2ccccc2cc1OC",
"COc1ccc2cc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccnc(NCCC4CCCN4C)c3)ccc2c1",
"COc1cc(Nc2ccc3cc(S(=O)(=O)N4CCCCC4C)ccc3n2)cc(OC)c1OC",
"O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(F)c3)C12",
"O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccccc2CNC2Cc3ccc... | [
"f63d90cc4b37005ddd7de31010252ecd2bad67c97c919872348eae25506ca48e",
"cbe9326d64cca97b9256d9c4a8ae6705562212406eb98b4cffb68f55324ceade",
"4c48cec37dcbf5ba44e2618df948eb7d823d0dfe90d2f30614ee7186987296c5",
"064b6f3ebf275f95b1e54cb89091c5aa1a7824ff8b3b1c06304889f8c741d889",
"cfcd4f7cdba2be4a5e7e740e97d07149237... | 1.606667 |
chembl:1479053 | CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCC2 | 1aa29ab20c167133319c35141a22333708f2aa7d69d7f7dfe82feccffe40c84c | [
"Fc1ccc2nc(Nc3nc(-c4ccccn4)cs3)sc2c1",
"COc1cc2ccccc2cc1CCNCCCCNCCc1cc2ccccc2cc1OC",
"COc1ccc2cc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccnc(NCCC4CCCN4C)c3)ccc2c1",
"COc1cc(Nc2ccc3cc(S(=O)(=O)N4CCCCC4C)ccc3n2)cc(OC)c1OC",
"O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(F)c3)C12",
"O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccccc2CNC2Cc3ccc... | [
"f63d90cc4b37005ddd7de31010252ecd2bad67c97c919872348eae25506ca48e",
"cbe9326d64cca97b9256d9c4a8ae6705562212406eb98b4cffb68f55324ceade",
"4c48cec37dcbf5ba44e2618df948eb7d823d0dfe90d2f30614ee7186987296c5",
"064b6f3ebf275f95b1e54cb89091c5aa1a7824ff8b3b1c06304889f8c741d889",
"cfcd4f7cdba2be4a5e7e740e97d07149237... | 1.606333 |
chembl:1479053 | CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCC2 | 1aa29ab20c167133319c35141a22333708f2aa7d69d7f7dfe82feccffe40c84c | [
"Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1",
"O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F",
"CCOc1c(CCNCCCCNCCc2ccc3ccccc3c2OCC)ccc2ccccc12",
"O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1",
"Nc1nccc(-c2ccc3c(C=Cc4ccccc4)cnc(N)c3c2)n1",
"Cn1c(=O... | [
"297f4588bec2fdc709d14ca59001ef748644fac5f2dff5c278d0e9c46a69ccce",
"7d7a4f5e4390561c60749d7de4c2996f292cfcd947205bfe140c6892f6948102",
"4ebdd6b60a05f037762b88b775507ba1838f8363a6a6cc25d2584669e7a2c8bd",
"8f85982c1e297340a2df5151fe7e09867bbf509415e2eae83bc5b85d1e61a5d5",
"d73dbb374b9a8ceb1791894d826c6834f3b... | 1.606333 |
chembl:1479053 | N#Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1 | e65b0e31dceb3021a3b5d44ca7793d369d5ed8a39a0b3e3c717090f6c7ad005c | [
"Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1",
"O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F",
"CCOc1c(CCNCCCCNCCc2ccc3ccccc3c2OCC)ccc2ccccc12",
"O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1",
"Nc1nccc(-c2ccc3c(C=Cc4ccccc4)cnc(N)c3c2)n1",
"Cn1c(=O... | [
"297f4588bec2fdc709d14ca59001ef748644fac5f2dff5c278d0e9c46a69ccce",
"7d7a4f5e4390561c60749d7de4c2996f292cfcd947205bfe140c6892f6948102",
"4ebdd6b60a05f037762b88b775507ba1838f8363a6a6cc25d2584669e7a2c8bd",
"8f85982c1e297340a2df5151fe7e09867bbf509415e2eae83bc5b85d1e61a5d5",
"d73dbb374b9a8ceb1791894d826c6834f3b... | 1.605333 |
chembl:1479053 | N#Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1 | e65b0e31dceb3021a3b5d44ca7793d369d5ed8a39a0b3e3c717090f6c7ad005c | [
"Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12",
"CN1CCCC(CN2CCN(Cc3ccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)cc3)CC2)C1",
"CCCCC(NCC)c1ccc(OCCOc2ccc(C(CCCC)NCC)cc2)cc1",
"OC(CNCC1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21",
"Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1",
"O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(B... | [
"a3b04e4bee136f56bd41766d8e478f3d08c02cf0b258f51aee5dc0e354be4cfb",
"d423b9c378bec8bddd7c17638d441cadedb2529a8f72c45668fd79712d21cf76",
"b5dd8575329a8dd388cf5a8f810508d7c06dbdaf8c813fa45c188faae67da3e5",
"1dc748bb67784ec202166313e351222e7e48b695ba952982a0f1f94f649919b6",
"43198cd702229fc4ac12ace3d742f5068a8... | 1.605333 |
chembl:1479053 | CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(C5CCCCC5)cnc4c3)cc2)c1 | de4ed3dbac6db544a842542b12bf15b2f288b1173a9b0fda68c997985fd46746 | [
"Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12",
"CN1CCCC(CN2CCN(Cc3ccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)cc3)CC2)C1",
"CCCCC(NCC)c1ccc(OCCOc2ccc(C(CCCC)NCC)cc2)cc1",
"OC(CNCC1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21",
"Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1",
"O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(B... | [
"a3b04e4bee136f56bd41766d8e478f3d08c02cf0b258f51aee5dc0e354be4cfb",
"d423b9c378bec8bddd7c17638d441cadedb2529a8f72c45668fd79712d21cf76",
"b5dd8575329a8dd388cf5a8f810508d7c06dbdaf8c813fa45c188faae67da3e5",
"1dc748bb67784ec202166313e351222e7e48b695ba952982a0f1f94f649919b6",
"43198cd702229fc4ac12ace3d742f5068a8... | 1.605333 |
chembl:1479053 | CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(C5CCCCC5)cnc4c3)cc2)c1 | de4ed3dbac6db544a842542b12bf15b2f288b1173a9b0fda68c997985fd46746 | [
"Cc1cc(C)cc(Nc2cc(C)nc3nc(C(F)(F)F)nn23)c1",
"CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3O)c(=O)n2C1c1ccc(OC)cc1",
"Cc1cc(N2CCN(C3CCCC3)CC2)n2c(nc3ccccc32)c1C#N",
"COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1",
"CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1",
"COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCn4ccnc4)c(=N)c32)c... | [
"5bce57e9059c35a4c0ad19d203bf67d36f356c87980f7203b0f6f4d26918fd3b",
"56ca1931dc0c94c4b769f6ef946b5f5499cbe3a1842cb422f049b8c59c7ffbac",
"e27a2f2d047de4694b1e617503e716744a1c6cdd916818bb6bc0ba17320b6c98",
"815bf8a78fe601890a480dc6cfc3dffb7654ed340d2c3c13b6252c24f734260c",
"9a2236ea23dea8341f2a5e3d25990a0c2d8... | 1.605333 |
chembl:1479053 | Cc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)cc1Cl | 9205f612d49143235fa759e465f370b96295d20e14c311b69dca1f170d69ca43 | [
"Cc1cc(C)cc(Nc2cc(C)nc3nc(C(F)(F)F)nn23)c1",
"CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3O)c(=O)n2C1c1ccc(OC)cc1",
"Cc1cc(N2CCN(C3CCCC3)CC2)n2c(nc3ccccc32)c1C#N",
"COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1",
"CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1",
"COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCn4ccnc4)c(=N)c32)c... | [
"5bce57e9059c35a4c0ad19d203bf67d36f356c87980f7203b0f6f4d26918fd3b",
"56ca1931dc0c94c4b769f6ef946b5f5499cbe3a1842cb422f049b8c59c7ffbac",
"e27a2f2d047de4694b1e617503e716744a1c6cdd916818bb6bc0ba17320b6c98",
"815bf8a78fe601890a480dc6cfc3dffb7654ed340d2c3c13b6252c24f734260c",
"9a2236ea23dea8341f2a5e3d25990a0c2d8... | 1.605 |
chembl:1479053 | Cc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)cc1Cl | 9205f612d49143235fa759e465f370b96295d20e14c311b69dca1f170d69ca43 | [
"Cc1ccc(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)cc1",
"Clc1ccc2c(N3CCCC3)ccnc2c1",
"Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3N2)cc1",
"CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2C1c1cccc(OC)c1OC",
"COc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1",
"CCN(CC)C... | [
"cdff1df17377e8e95f53b14941dc00d974c3698761e24b89a77b6523a468ea34",
"744700a779ce1fdb96608b4172375d842aef87d09a0163af87eb7e78b4ab9d8e",
"562cec177c0fec2977382a2543cafa95ecb79c9061fa2aafc99e8d48ad1981a6",
"d0bb2a0a8a1288f976086847fbc9abda9f466896e76ad3255db3ee39ac9ae3c6",
"6e0946f4fcd1c2e4d0b0a0c627ccdd8e50f... | 1.605 |
chembl:1479053 | COc1cc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc(OC)c1OC | 3a10de9c45cec78f9bf2c4955519446f226b9a72395f42ebb1ec8f6752e6e047 | [
"Cc1ccc(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)cc1",
"Clc1ccc2c(N3CCCC3)ccnc2c1",
"Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3N2)cc1",
"CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2C1c1cccc(OC)c1OC",
"COc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1",
"CCN(CC)C... | [
"cdff1df17377e8e95f53b14941dc00d974c3698761e24b89a77b6523a468ea34",
"744700a779ce1fdb96608b4172375d842aef87d09a0163af87eb7e78b4ab9d8e",
"562cec177c0fec2977382a2543cafa95ecb79c9061fa2aafc99e8d48ad1981a6",
"d0bb2a0a8a1288f976086847fbc9abda9f466896e76ad3255db3ee39ac9ae3c6",
"6e0946f4fcd1c2e4d0b0a0c627ccdd8e50f... | 1.604667 |
chembl:1479053 | COc1cc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc(OC)c1OC | 3a10de9c45cec78f9bf2c4955519446f226b9a72395f42ebb1ec8f6752e6e047 | [
"CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCCN(C)C",
"COC(=O)c1ccc(Cl)c2c1C1C=CCC1C(c1cccc3ccccc13)N2",
"O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12",
"N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1",
"COc1ccc(-c2nc(N3CCN(C(=O)C4CCCCC4)CC3)c3c4c(sc3n2)CCCC4)cc1",
"CCCN(CCC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(... | [
"7bcfe71a3a327a553f8b3e8c9f2cf7ed511150d2d7cb053e01a27088ceb6b2fb",
"d47865d7d36f156076d71e5ad247f72e849a8fcd6381587b01c4b2a063c6dfe0",
"bb05a829267d4329d07aef96d005dc4a2eba88926005b615ed18631d822e902e",
"4a3df737651ea09854453525126194feda96603837b4b86002afed42137ef4a5",
"2ff551341a478014bce053c02d60ba4a064... | 1.604667 |
chembl:1479053 | Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc3ccccc23)n1 | 49d9de7745b9e44e128b5907fecaef95b802f20453203e1b3164e5b468ce8fe8 | [
"CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCCN(C)C",
"COC(=O)c1ccc(Cl)c2c1C1C=CCC1C(c1cccc3ccccc13)N2",
"O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12",
"N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1",
"COc1ccc(-c2nc(N3CCN(C(=O)C4CCCCC4)CC3)c3c4c(sc3n2)CCCC4)cc1",
"CCCN(CCC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(... | [
"7bcfe71a3a327a553f8b3e8c9f2cf7ed511150d2d7cb053e01a27088ceb6b2fb",
"d47865d7d36f156076d71e5ad247f72e849a8fcd6381587b01c4b2a063c6dfe0",
"bb05a829267d4329d07aef96d005dc4a2eba88926005b615ed18631d822e902e",
"4a3df737651ea09854453525126194feda96603837b4b86002afed42137ef4a5",
"2ff551341a478014bce053c02d60ba4a064... | 1.604333 |
chembl:1479053 | Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc3ccccc23)n1 | 49d9de7745b9e44e128b5907fecaef95b802f20453203e1b3164e5b468ce8fe8 | [
"N=c1c2ccccc2nnn1-c1cccc(C(F)(F)F)c1",
"COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)cc(O)n3C)nnc1-c1cccs1",
"COc1ccccc1CNC(=O)CCn1c(=O)[nH]c2ccsc2c1=O",
"COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(OC)c1O",
"COCCNCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21",
"COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(C(C)C)cc1",
"Oc1c... | [
"46350c66071f8d44f49d44eec30f27d4df5e28a33ef835f143b8c303e62a8628",
"5c76e4b5e261ab9c0ab85b9c86f6a82ba3fb02da059776ec6d49c756be2264ae",
"2b1a7a810837d79c2c3b3dba6f927882a40294e4759a5275edd537655aa91240",
"484f5177e4ce0d37ba35f2fe51c77a96a654513309a8b0a46b587703961dfc53",
"6d2cb3f553cf9c18e0d5759a11558aa3c8b... | 1.604333 |
chembl:1479053 | Cc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 | 2b45f4e76ca637ffcc27ad5a811f47a37b3e388a5e26e38adbb5446d3dc31c88 | [
"N=c1c2ccccc2nnn1-c1cccc(C(F)(F)F)c1",
"COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)cc(O)n3C)nnc1-c1cccs1",
"COc1ccccc1CNC(=O)CCn1c(=O)[nH]c2ccsc2c1=O",
"COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(OC)c1O",
"COCCNCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21",
"COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(C(C)C)cc1",
"Oc1c... | [
"46350c66071f8d44f49d44eec30f27d4df5e28a33ef835f143b8c303e62a8628",
"5c76e4b5e261ab9c0ab85b9c86f6a82ba3fb02da059776ec6d49c756be2264ae",
"2b1a7a810837d79c2c3b3dba6f927882a40294e4759a5275edd537655aa91240",
"484f5177e4ce0d37ba35f2fe51c77a96a654513309a8b0a46b587703961dfc53",
"6d2cb3f553cf9c18e0d5759a11558aa3c8b... | 1.603667 |
chembl:1479053 | Cc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 | 2b45f4e76ca637ffcc27ad5a811f47a37b3e388a5e26e38adbb5446d3dc31c88 | [
"CCOc1cc2c(cc1OCC)C(c1cc(OC)c(O)cc1Cl)NCC2",
"O=C(NC1CCCCC1)C(c1cccs1)N(CCc1ccccc1)C(=O)c1ccco1",
"CCCCCCOC(=O)C1C(C)=NC(=O)NC1c1ccccc1F",
"O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3[nH]2)cc1)c1ccc(Cl)cc1",
"CCCOc1ccc(CCNCCCCNCCc2ccc(OCCC)c3ccccc23)c2ccccc12",
"CN(N=O)C1C(=O)c2ccccc2C(=O)C1=NC1CCCCC1",
... | [
"8c71ca7d6ea319fbcfd1e38ad2b1ce0a4314a23e55a5430b8871793d6ae43c93",
"ad991517688d843f3e4f1a507948b859633312462fffcd4a458887de73d36635",
"9dd09d0a4394fab788dcfdabc7ab1e27b6b245b5bef4ccd336f1a5b1a13e9c5b",
"1ce193ca2d07d1fb27d39ba2ef156b78892aa9f0d21fdfce59c8ee80a6cee8bd",
"48af0ec22f8edba3eeaf2b92715af498b90... | 1.603667 |
chembl:1479053 | CN(C)CCCNc1c2ccccc2nc2ccccc12 | 799a6b064e6c6fdfcc74917691fa7c53d1235b0ddb1ddca4583f9ad0608563cc | [
"CCOc1cc2c(cc1OCC)C(c1cc(OC)c(O)cc1Cl)NCC2",
"O=C(NC1CCCCC1)C(c1cccs1)N(CCc1ccccc1)C(=O)c1ccco1",
"CCCCCCOC(=O)C1C(C)=NC(=O)NC1c1ccccc1F",
"O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3[nH]2)cc1)c1ccc(Cl)cc1",
"CCCOc1ccc(CCNCCCCNCCc2ccc(OCCC)c3ccccc23)c2ccccc12",
"CN(N=O)C1C(=O)c2ccccc2C(=O)C1=NC1CCCCC1",
... | [
"8c71ca7d6ea319fbcfd1e38ad2b1ce0a4314a23e55a5430b8871793d6ae43c93",
"ad991517688d843f3e4f1a507948b859633312462fffcd4a458887de73d36635",
"9dd09d0a4394fab788dcfdabc7ab1e27b6b245b5bef4ccd336f1a5b1a13e9c5b",
"1ce193ca2d07d1fb27d39ba2ef156b78892aa9f0d21fdfce59c8ee80a6cee8bd",
"48af0ec22f8edba3eeaf2b92715af498b90... | 1.602667 |
chembl:1479053 | CN(C)CCCNc1c2ccccc2nc2ccccc12 | 799a6b064e6c6fdfcc74917691fa7c53d1235b0ddb1ddca4583f9ad0608563cc | [
"CCOC(=O)c1cnc2ccc(OC)cc2c1NCc1ccccc1",
"Cc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1",
"COc1ccccc1N1C(=N)SC(=Cc2ccc(OCc3ccccc3F)cc2)C1=O",
"O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccc(Cl)cc1Cl",
"O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1",
"CCOc1ccc(C2N(C)c3ccccc3N2C)cc1",
"COc1ccc2nc(C)cc(Nc3ccc... | [
"70c544130ac83e817db34d9398bc69a60a1dc90e3ed133b41c9cfc29d1e940b7",
"63378a32ba83a2021db6fcc5bfe8640452b2abd497cbba814c657e979695dbf2",
"b32ca87646be4b0695b10268d7bd17f53645391c5df343845e3430dc3f71d5fc",
"0b2c9e0def842fbfd7700002fcabe4ba4d1e54591b8c37a1a33d47e4d478ee9b",
"b836ba829b1eca0b3a7c37be2803db46eed... | 1.602667 |
chembl:1479053 | CCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4cc(C)cc(C)c4)c(C(F)(F)F)oc23)CC1 | 0ef01d61f0ab3f7f32f20dc75718323d7c8e8353dca51bc457e58cfc6f606a67 | [
"CCOC(=O)c1cnc2ccc(OC)cc2c1NCc1ccccc1",
"Cc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1",
"COc1ccccc1N1C(=N)SC(=Cc2ccc(OCc3ccccc3F)cc2)C1=O",
"O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccc(Cl)cc1Cl",
"O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1",
"CCOc1ccc(C2N(C)c3ccccc3N2C)cc1",
"COc1ccc2nc(C)cc(Nc3ccc... | [
"70c544130ac83e817db34d9398bc69a60a1dc90e3ed133b41c9cfc29d1e940b7",
"63378a32ba83a2021db6fcc5bfe8640452b2abd497cbba814c657e979695dbf2",
"b32ca87646be4b0695b10268d7bd17f53645391c5df343845e3430dc3f71d5fc",
"0b2c9e0def842fbfd7700002fcabe4ba4d1e54591b8c37a1a33d47e4d478ee9b",
"b836ba829b1eca0b3a7c37be2803db46eed... | 1.602 |
chembl:1479053 | CCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4cc(C)cc(C)c4)c(C(F)(F)F)oc23)CC1 | 0ef01d61f0ab3f7f32f20dc75718323d7c8e8353dca51bc457e58cfc6f606a67 | [
"CCOc1ccc(CN2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1",
"CC(C)=CCN1CCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1",
"CN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2",
"CCc1c(C)c(=N)c2ccccc2n1C",
"COc1ccc(C=C2SC(=N)N(c3ccccc3OC)C2=O)cc1",
"Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2n1",
"COc1ccc(C(=O)NC(c2ccc(... | [
"1ae12d0d493c0bac10bfdb0863429920d80a6eb8cb56fdcaa7c9955f776dc010",
"7cb1ec641e4c5a75e03de6e9413ab107d5b4766dcbed1f3ddf0ed7919cbe90c8",
"065817a4603595ab2a2cfa535a4a4b695a9f541b06fa624201e5a19c08d98548",
"97ca4d7eebbd0993ce2a822cdead045e89694dcc543d51ec5b6952e420986e23",
"d8d853481c79b95ca7524a06e00b8be6dad... | 1.602 |
chembl:1479053 | Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc(-c3ccccc3)cc2)n1 | 006b1de60886dd876832efd104de8912eb3f2d8961ae34bd533a10c5a6480960 | [
"CCOc1ccc(CN2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1",
"CC(C)=CCN1CCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1",
"CN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2",
"CCc1c(C)c(=N)c2ccccc2n1C",
"COc1ccc(C=C2SC(=N)N(c3ccccc3OC)C2=O)cc1",
"Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2n1",
"COc1ccc(C(=O)NC(c2ccc(... | [
"1ae12d0d493c0bac10bfdb0863429920d80a6eb8cb56fdcaa7c9955f776dc010",
"7cb1ec641e4c5a75e03de6e9413ab107d5b4766dcbed1f3ddf0ed7919cbe90c8",
"065817a4603595ab2a2cfa535a4a4b695a9f541b06fa624201e5a19c08d98548",
"97ca4d7eebbd0993ce2a822cdead045e89694dcc543d51ec5b6952e420986e23",
"d8d853481c79b95ca7524a06e00b8be6dad... | 1.602 |
chembl:1479053 | Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc(-c3ccccc3)cc2)n1 | 006b1de60886dd876832efd104de8912eb3f2d8961ae34bd533a10c5a6480960 | [
"CCN(CC)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21",
"COc1cc(C(=O)ON=C(N)Cc2cccc3ccccc23)cc(OC)c1OC",
"CCCCCCn1ccc2c3c(N)nc(N)nc3ccc21",
"Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)nc2n1",
"COc1cccc(C2(C)Nc3ccccc3-c3nc4ccccc4n32)c1",
"CCCCCC(=O)N1c2ccccc2N=C2CC(c3ccc(OC)c(OC)c3)CC(=O)C2C1c1ccc(C(F)(F)F)cc1",
... | [
"1a7359f2338a2ac76298fe8e191303160f1e6f859117186cfe522d2a8b90fb7b",
"377866a9724d2538e9de5749a71652e6a9a32fd6a217322dcf400976cecf08bd",
"15f26edf671079066ee4ace33bb6b8d2a806fff5703823de68736c79f8c86c26",
"84b21eb583bf4bd14f9d369496e19651b4c4d79ad133b0d37868297c6e86350e",
"f17295959ad7ce24906dc255b5413519321... | 1.602 |
chembl:1479053 | COc1ccc2nccc([C@H](O)CN3CCC(NCc4ccc5c(c4C)OCCO5)CC3)c2n1 | c49838a830bce4caeab00b827b09e5158dd6dd78b704b32551fcb8cab0e06ac1 | [
"CCN(CC)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21",
"COc1cc(C(=O)ON=C(N)Cc2cccc3ccccc23)cc(OC)c1OC",
"CCCCCCn1ccc2c3c(N)nc(N)nc3ccc21",
"Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)nc2n1",
"COc1cccc(C2(C)Nc3ccccc3-c3nc4ccccc4n32)c1",
"CCCCCC(=O)N1c2ccccc2N=C2CC(c3ccc(OC)c(OC)c3)CC(=O)C2C1c1ccc(C(F)(F)F)cc1",
... | [
"1a7359f2338a2ac76298fe8e191303160f1e6f859117186cfe522d2a8b90fb7b",
"377866a9724d2538e9de5749a71652e6a9a32fd6a217322dcf400976cecf08bd",
"15f26edf671079066ee4ace33bb6b8d2a806fff5703823de68736c79f8c86c26",
"84b21eb583bf4bd14f9d369496e19651b4c4d79ad133b0d37868297c6e86350e",
"f17295959ad7ce24906dc255b5413519321... | 1.601667 |
chembl:1479053 | COc1ccc2nccc([C@H](O)CN3CCC(NCc4ccc5c(c4C)OCCO5)CC3)c2n1 | c49838a830bce4caeab00b827b09e5158dd6dd78b704b32551fcb8cab0e06ac1 | [
"O=c1nc(C=Cc2ccc(Cl)cc2)oc2ccccc12",
"CC(C)(C)c1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2",
"O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1",
"CCOc1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1",
"CN(C)c1ccc(-c2nc3cc(N)ccc3[nH]2)cc1",
"Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1",
"COc1ccc(C=C2SC(=Nc3ccc(F)cc3)NC2=O)c(OC)c1"
] | [
"50a05cbe8eb1095a66b41d3f4a4ca07ad4f244b58b2bccf7423f137bf4a34e6b",
"d89bf6c84891806a1b8aaf34df40c15baf52b49f193acbcff9f30a992dc65bde",
"ddc0ebab233b7c37ce713eec0b81f6fce01682c3c201db42a04a514732f03e8c",
"5ffdf47409c6b08f247bce2bee95e1435c0aceab488bf19d92c3f1208d73f8e8",
"8bef420210bf430c1f9da4183987b804e47... | 1.601667 |
chembl:1479053 | CC(=O)c1ccc2[nH]cnc(=O)c2c1 | aad702bcba69b60ba977c71bc21553f445999933d98dada2c0f2c77e3f474a16 | [
"O=c1nc(C=Cc2ccc(Cl)cc2)oc2ccccc12",
"CC(C)(C)c1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2",
"O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1",
"CCOc1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1",
"CN(C)c1ccc(-c2nc3cc(N)ccc3[nH]2)cc1",
"Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1",
"COc1ccc(C=C2SC(=Nc3ccc(F)cc3)NC2=O)c(OC)c1"
] | [
"50a05cbe8eb1095a66b41d3f4a4ca07ad4f244b58b2bccf7423f137bf4a34e6b",
"d89bf6c84891806a1b8aaf34df40c15baf52b49f193acbcff9f30a992dc65bde",
"ddc0ebab233b7c37ce713eec0b81f6fce01682c3c201db42a04a514732f03e8c",
"5ffdf47409c6b08f247bce2bee95e1435c0aceab488bf19d92c3f1208d73f8e8",
"8bef420210bf430c1f9da4183987b804e47... | 1.601667 |
chembl:1479053 | CC(=O)c1ccc2[nH]cnc(=O)c2c1 | aad702bcba69b60ba977c71bc21553f445999933d98dada2c0f2c77e3f474a16 | [
"CC1(c2ccccc2)Nc2ccccc2-c2nc3ccccc3n21",
"CCC1(C)CC(CCNCc2ccccc2O)(c2ccc(C)cc2)CCO1",
"O=c1cc(NC2CCN(CCCc3ccccc3)CC2)c2cc(Cl)ccc2o1",
"CCOc1ccc(-c2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C)cc1",
"CCOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1",
"O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2Cl)N1",
"CN1C=C(c2ccc3ccccc3n2)C(c2c[n... | [
"ef4134295a95bfed960a9d3210c20ac4aebfa9b1e9c8d9994ee4632538efc474",
"1f6e20fe216e969a2283cfa6db145b9c152f0330e8e7c8e0ed012ff7b7f6f5df",
"03b4dbc5f2eaaf27b4e0ef3e1330a2c0704189ea50b08d3f400eb355f11c4646",
"7b267f2efc1899c272f00989a373a3abe60191007568ebb421c4d2ac10f8fa4e",
"9de08794ae6f057c52a716c9170d2228458... | 1.601667 |
chembl:1479053 | COc1cc(F)c2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1 | 88c5aa6ac9f2b238e6e9cac2ddebdd1d6cdd21ea5c3637a343a4481b7ef5fe8e | [
"CC1(c2ccccc2)Nc2ccccc2-c2nc3ccccc3n21",
"CCC1(C)CC(CCNCc2ccccc2O)(c2ccc(C)cc2)CCO1",
"O=c1cc(NC2CCN(CCCc3ccccc3)CC2)c2cc(Cl)ccc2o1",
"CCOc1ccc(-c2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C)cc1",
"CCOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1",
"O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2Cl)N1",
"CN1C=C(c2ccc3ccccc3n2)C(c2c[n... | [
"ef4134295a95bfed960a9d3210c20ac4aebfa9b1e9c8d9994ee4632538efc474",
"1f6e20fe216e969a2283cfa6db145b9c152f0330e8e7c8e0ed012ff7b7f6f5df",
"03b4dbc5f2eaaf27b4e0ef3e1330a2c0704189ea50b08d3f400eb355f11c4646",
"7b267f2efc1899c272f00989a373a3abe60191007568ebb421c4d2ac10f8fa4e",
"9de08794ae6f057c52a716c9170d2228458... | 1.601333 |
chembl:1479053 | COc1cc(F)c2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1 | 88c5aa6ac9f2b238e6e9cac2ddebdd1d6cdd21ea5c3637a343a4481b7ef5fe8e | [
"CC(C)CCNCC(O)Cn1c2ccccc2c2ccccc21",
"CCN(CC)CCOc1ccc(C(O)(C#CC(O)(c2ccc(OCCN(CC)CC)cc2)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1",
"CCOC(=O)c1c[nH]c2ccc(CC)cc2c1=O",
"COc1ccc(C(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1",
"Cc1ccc(-n2c(O)c3c(c2O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1"... | [
"10ea4a06512c9e34b488a3532783037793f56531e852323781a6790abc7c630d",
"7136a96fee461a5ef228e7f7adc6ecab7c5806735f558a0df904d7c833defb3a",
"c30415dac822b053af302b02e6bb263427d146f88e43021c7d335e823af998e7",
"f580419c8bbbc19398c5f9e6dceca203f684211f677fc812e2ee30595bdd0d8c",
"ff3a957f71094119722fbc04275291fd2ce... | 1.601333 |
chembl:1479053 | N=C1CC(=N)c2ccccc2C1=O | 01c090dc959f91a6f7de72da8e1dd031be1ee79d6b2be3c44f994809ab57a778 | [
"CC(C)CCNCC(O)Cn1c2ccccc2c2ccccc21",
"CCN(CC)CCOc1ccc(C(O)(C#CC(O)(c2ccc(OCCN(CC)CC)cc2)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1",
"CCOC(=O)c1c[nH]c2ccc(CC)cc2c1=O",
"COc1ccc(C(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1",
"Cc1ccc(-n2c(O)c3c(c2O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1"... | [
"10ea4a06512c9e34b488a3532783037793f56531e852323781a6790abc7c630d",
"7136a96fee461a5ef228e7f7adc6ecab7c5806735f558a0df904d7c833defb3a",
"c30415dac822b053af302b02e6bb263427d146f88e43021c7d335e823af998e7",
"f580419c8bbbc19398c5f9e6dceca203f684211f677fc812e2ee30595bdd0d8c",
"ff3a957f71094119722fbc04275291fd2ce... | 1.601333 |
chembl:1479053 | N=C1CC(=N)c2ccccc2C1=O | 01c090dc959f91a6f7de72da8e1dd031be1ee79d6b2be3c44f994809ab57a778 | [
"CCOc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2",
"CCn1nc(-c2ccc(C(=O)OC)cc2)nc2c(=O)n(C)c(=O)nc1-2",
"CCN(Cc1ccccc1)C1CCN(Cc2cc(Br)ccc2O)CC1",
"Cc1ccnc(NC(c2cccc(OCc3ccccc3)c2)c2ccc3cccnc3c2O)c1",
"CCN(CC)CCNc1ccnc2cc(Cl)ccc12",
"CN(C)c1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1",
"C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([... | [
"4abeff6a1f15c2e4e605315bb870ca7b48c69842ff55a8136187cbd53aff71b3",
"45f03fdb70ca2be9dcf8677e3435e1667a48b7655cd81b2bf630c0aa19eb79f4",
"9fd4244281cf4a72f887fb1f23a554cb23cef9db678b0e1a67a5ee77aa633921",
"767e28d051b276b7721aee9aabf9f2a08a0e46cc6751252cd96e478bcd55db09",
"8aa22971caa3cd7117078f73ea5a1ccf466... | 1.601333 |
chembl:1495379 | Cc1cn[nH]c1 | ced10074b3a497ab458c430310ca0246cb437ccf53e5118b532b9c1adb1d07f1 | [
"CCOc1ccc(CCNC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)cc1",
"O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)c1ccc(F)cc1",
"CCc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)NCc4ccccc4)ccc32)cc1",
"COc1ccccc1-n1c(/C=C/c2c(C)n(C)c3ccccc23)nc2ccccc2c1=O",
"Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2C)cc1",
"CCOC(=O)c1c(N)n(-c2ccc(... | [
"d0efeef7376a22dc5b25e4cef0666f9aa298097a30e390517a4fe727428e2fb8",
"dfee0825ca3788a256e1fa60c5821bef9cb3703da0ba271174d8bd314334bd22",
"3d8b20e4b06e9cc33034ee8a70cbeb9c2fa6ce61ba94bae2572a6a138f04aa14",
"47bda5f2356c0219d2a0d8c31031a67d4b520c04a3ff59886fb24fc857c2c454",
"ffcc73ec3fbd462cf592b272344a48666e6... | 1.45 |
chembl:1495379 | Cc1cn[nH]c1 | ced10074b3a497ab458c430310ca0246cb437ccf53e5118b532b9c1adb1d07f1 | [
"COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12",
"COc1cccc(/C=C/c2nc(C#N)c(N(C)Cc3ccccc3)o2)c1",
"Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)co1",
"COc1ccc(-c2nc(C)c(CCNC(=O)c3ccc(F)c(F)c3)s2)cc1",
"COc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3",
"COc1ccc(S(=O)(=O)c2nnn(-c3cc(Cl)c(OC)cc3OC)c2C)cc1"... | [
"bcf2c8e09faa743a41f9d05559927e911c46f3bbedd7c176b28bc4b0ab1b36a3",
"78741ea0e50a917945cd0843da06ec799169256dc180a2cefdec47f5c25f2e48",
"dff2b7c46f9ba4083f78c21186beb7d1ca8feeae921450767fd26cfdd9c264da",
"0807858d284caeb39047da52c02294424d456bf0018b4ac751b71f11f9350b3b",
"6d095d32be77b671a58132cc509e3e8ea7c... | 1.45 |
chembl:1495379 | CCOc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1 | 80e4f13f1d9751fcd23921797ab8db94baf481f9cec321777b5ab9e4cefee984 | [
"COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12",
"COc1cccc(/C=C/c2nc(C#N)c(N(C)Cc3ccccc3)o2)c1",
"Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)co1",
"COc1ccc(-c2nc(C)c(CCNC(=O)c3ccc(F)c(F)c3)s2)cc1",
"COc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3",
"COc1ccc(S(=O)(=O)c2nnn(-c3cc(Cl)c(OC)cc3OC)c2C)cc1"... | [
"bcf2c8e09faa743a41f9d05559927e911c46f3bbedd7c176b28bc4b0ab1b36a3",
"78741ea0e50a917945cd0843da06ec799169256dc180a2cefdec47f5c25f2e48",
"dff2b7c46f9ba4083f78c21186beb7d1ca8feeae921450767fd26cfdd9c264da",
"0807858d284caeb39047da52c02294424d456bf0018b4ac751b71f11f9350b3b",
"6d095d32be77b671a58132cc509e3e8ea7c... | 1.435095 |
chembl:1495379 | CCOc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1 | 80e4f13f1d9751fcd23921797ab8db94baf481f9cec321777b5ab9e4cefee984 | [
"O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCc1ccccc1Cl",
"COc1ccc(-c2cc(NCc3ccc(C)cc3)n3cnnc3n2)cc1",
"Cc1ccc(NC(=O)c2ccc(CN3CC(=O)N4CCCCC4C3=O)cc2)c(Cl)c1",
"Cc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1",
"O=C(CSc1nccn1C1CCCC1)Nc1cccc(F)c1",
"COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cccc(F)c3)c2=O)cc1",
"Cc1c... | [
"f9279f737ad6018ccb04e12085339630b8c01d0fe56117b78baebc22b038c11c",
"7ee43dff64f8767c89972ee21d5e7174fdbd4595f898739f6e10ecf6d60e6c03",
"fb98a02a572c36e47b56dd05754d7d8d780571a52794c3c9f7fc8547f6e287e0",
"10a1d8903596d52c96e68df36c261d45fd6451fa853ac7d9bd339ce7d4542046",
"38fc68b90a8b8eb9d1ebeb72e64a96fe50c... | 1.435095 |
chembl:1495379 | CCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc(C)cc4)ccc32)cc1 | f9026872d22865acb0f2ea7c8befa5f03d9d8bc630d0f2e7cd855d23f3b49a13 | [
"O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCc1ccccc1Cl",
"COc1ccc(-c2cc(NCc3ccc(C)cc3)n3cnnc3n2)cc1",
"Cc1ccc(NC(=O)c2ccc(CN3CC(=O)N4CCCCC4C3=O)cc2)c(Cl)c1",
"Cc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1",
"O=C(CSc1nccn1C1CCCC1)Nc1cccc(F)c1",
"COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cccc(F)c3)c2=O)cc1",
"Cc1c... | [
"f9279f737ad6018ccb04e12085339630b8c01d0fe56117b78baebc22b038c11c",
"7ee43dff64f8767c89972ee21d5e7174fdbd4595f898739f6e10ecf6d60e6c03",
"fb98a02a572c36e47b56dd05754d7d8d780571a52794c3c9f7fc8547f6e287e0",
"10a1d8903596d52c96e68df36c261d45fd6451fa853ac7d9bd339ce7d4542046",
"38fc68b90a8b8eb9d1ebeb72e64a96fe50c... | 1.423355 |
chembl:1495379 | CCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc(C)cc4)ccc32)cc1 | f9026872d22865acb0f2ea7c8befa5f03d9d8bc630d0f2e7cd855d23f3b49a13 | [
"CCc1cccc(N2C(=O)CSC23C(=O)N(Cc2ccccc2F)c2ccccc23)c1",
"COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)c1",
"COc1ccc(OC)c(CNS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)c1",
"Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NC(C)CCc1ccccc1",
"Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)N(C)c3ccccc3)nn2c1C",
"CCOc1ccccc1N(CC)C(=O)Cn1nc... | [
"c081034bf6ba8037bca95ee972dccec8fb95eb9e137c2c33fa237f7c026ce82b",
"486b3be6ac47a65de67cd8c0dc59a7de86b6dafb76851ab0ad9e5e1d22259108",
"4933c6dd1efd2d3213abac5aaf3f050297e8c92d2ed540cc398fba57e65fb32a",
"1d744460159ca858b8bc1a099284229a854815b645673b3547b0c99155bb8f4c",
"c27ce3009a1695740ca134990498858087a... | 1.423355 |
chembl:1495379 | CCCCC(CC)CN=C(N)N=C(N)NCCCCCCN=C(N)N=C(N)NCC(CC)CCCC | dffd9ccc814d5b57e7f091ac7c8712d8f71e9ccb3e51b0a395325e6122780e08 | [
"CCc1cccc(N2C(=O)CSC23C(=O)N(Cc2ccccc2F)c2ccccc23)c1",
"COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)c1",
"COc1ccc(OC)c(CNS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)c1",
"Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NC(C)CCc1ccccc1",
"Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)N(C)c3ccccc3)nn2c1C",
"CCOc1ccccc1N(CC)C(=O)Cn1nc... | [
"c081034bf6ba8037bca95ee972dccec8fb95eb9e137c2c33fa237f7c026ce82b",
"486b3be6ac47a65de67cd8c0dc59a7de86b6dafb76851ab0ad9e5e1d22259108",
"4933c6dd1efd2d3213abac5aaf3f050297e8c92d2ed540cc398fba57e65fb32a",
"1d744460159ca858b8bc1a099284229a854815b645673b3547b0c99155bb8f4c",
"c27ce3009a1695740ca134990498858087a... | 1.416667 |
chembl:1495379 | CCCCC(CC)CN=C(N)N=C(N)NCCCCCCN=C(N)N=C(N)NCC(CC)CCCC | dffd9ccc814d5b57e7f091ac7c8712d8f71e9ccb3e51b0a395325e6122780e08 | [
"CCc1ccccc1-n1c(N)c(C(=O)OC)c2nc3ccccc3nc21",
"COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1",
"Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)cc1Cl",
"CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)c(C)c2)c1C",
"O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc32)c1",
"Cc1cc(C)c(N... | [
"fe3be3425a16c83c70b0b75ef68f4e42d3c01357cd697f7ac59ca53357fb9115",
"7dce37bec326335435dd1bf2d8ae30efda4d9c1a57a848eccf6699c0d501d3a5",
"f31c2f8d369dfddd2fd1e948d9a657a20f34a8022fc3c97ff35449c3e213b21a",
"9f63d7bbd35a456a60b1719d8386c309004ca4461f78354b878bd717860dd8ff",
"a52b740c23468b4c9de362a885237e8351c... | 1.416667 |
chembl:1495379 | Cc1cc(C)cc(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)c1 | b0db531e9221f137704948de77acb3be5083d70307fd92362ee46b68e6062d15 | [
"CCc1ccccc1-n1c(N)c(C(=O)OC)c2nc3ccccc3nc21",
"COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1",
"Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)cc1Cl",
"CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)c(C)c2)c1C",
"O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc32)c1",
"Cc1cc(C)c(N... | [
"fe3be3425a16c83c70b0b75ef68f4e42d3c01357cd697f7ac59ca53357fb9115",
"7dce37bec326335435dd1bf2d8ae30efda4d9c1a57a848eccf6699c0d501d3a5",
"f31c2f8d369dfddd2fd1e948d9a657a20f34a8022fc3c97ff35449c3e213b21a",
"9f63d7bbd35a456a60b1719d8386c309004ca4461f78354b878bd717860dd8ff",
"a52b740c23468b4c9de362a885237e8351c... | 1.411693 |
chembl:1495379 | Cc1cc(C)cc(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)c1 | b0db531e9221f137704948de77acb3be5083d70307fd92362ee46b68e6062d15 | [
"Clc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)c(Cl)c1",
"CCC(NC(=O)Nc1cc(OC)ccc1OC)c1c(-n2cccc2)sc2c1CCN(CC)C2",
"Cc1cc(Br)cc2c1N(Cc1ccccc1OC(C)C)C(=O)C2=O",
"CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc3nc2s1",
"COc1cc(OC)c(NC(=O)Cc2ccc(-n3c(C)nc4cccnc43)cc2)cc1Cl",
"Cc1ccc(CNC(=O)c2c(Nc3c(C)cccc3C)sc(C(=O)c3cccc... | [
"42b1853e78fe5b37e886c500e5e69c9ab4f9f902da2396cf7bafc9b01df7bb7e",
"a41c3bf03f6370890fb19f852fb305dbde3259b47b1419a4d1b428c98a471c54",
"bf88f40e5936d4b2c7c296587f9107bbba3a83b653a40c3b3bd1ddaf20d2868d",
"0b86310cec172faf755acb654fa4738bc03929afb21c27fc9dc120d101a685e3",
"c329f133eebe6a7f5b0d125b8f2af357c6f... | 1.411693 |
chembl:1495379 | CN(C)c1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1 | de2ad7bbd6b2085635dce9b94227ba4286806500d823cc90997a1ddc0eeb34c6 | [
"Clc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)c(Cl)c1",
"CCC(NC(=O)Nc1cc(OC)ccc1OC)c1c(-n2cccc2)sc2c1CCN(CC)C2",
"Cc1cc(Br)cc2c1N(Cc1ccccc1OC(C)C)C(=O)C2=O",
"CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc3nc2s1",
"COc1cc(OC)c(NC(=O)Cc2ccc(-n3c(C)nc4cccnc43)cc2)cc1Cl",
"Cc1ccc(CNC(=O)c2c(Nc3c(C)cccc3C)sc(C(=O)c3cccc... | [
"42b1853e78fe5b37e886c500e5e69c9ab4f9f902da2396cf7bafc9b01df7bb7e",
"a41c3bf03f6370890fb19f852fb305dbde3259b47b1419a4d1b428c98a471c54",
"bf88f40e5936d4b2c7c296587f9107bbba3a83b653a40c3b3bd1ddaf20d2868d",
"0b86310cec172faf755acb654fa4738bc03929afb21c27fc9dc120d101a685e3",
"c329f133eebe6a7f5b0d125b8f2af357c6f... | 1.408319 |
chembl:1495379 | CN(C)c1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1 | de2ad7bbd6b2085635dce9b94227ba4286806500d823cc90997a1ddc0eeb34c6 | [
"CCCCOc1ccc(CNC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1",
"CC(C)c1ccc(NC(=O)C2CCN(c3nc(-c4ccc(C(C)C)cc4)no3)CC2)cc1",
"CNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)sc2c1CCCC2",
"Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc(Cc4ccccc4)c(O)n23)cc1C",
"COc1ccc(S(=O)(=O)c2cc3cc(C(C)(C)C)cc(O)c3oc2=O)cc1",
"Cc1ccc(CNc2cc(C)nc3nc... | [
"8542cb7fdb0b7f3954eb712eee7744f0797ca646a8de414812c432015cd11317",
"64b566947fac2096252bfb468614b65583ff91f4101e0c8d7c1449666da18e38",
"f6ca0a26db20a0684af839af8bad5417b805516916f126ad65ab75771297f926",
"9bcbbd50a4b7c65871139906db8b62b7cce062d66efe73f6c5f0e1b4b2d4c6a4",
"0f3aa8950389ea7bddd33c23d4459be1d42... | 1.408319 |
chembl:1495379 | COc1ccc(N(Cc2cccs2)C(=O)COc2ccc(C(C)C)cc2)cc1 | df8e6eeaac1433e53c6a24e7dfeb70a73bcc5bbb372c9f92f174e40c6ad4a967 | [
"CCCCOc1ccc(CNC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1",
"CC(C)c1ccc(NC(=O)C2CCN(c3nc(-c4ccc(C(C)C)cc4)no3)CC2)cc1",
"CNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)sc2c1CCCC2",
"Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc(Cc4ccccc4)c(O)n23)cc1C",
"COc1ccc(S(=O)(=O)c2cc3cc(C(C)(C)C)cc(O)c3oc2=O)cc1",
"Cc1ccc(CNc2cc(C)nc3nc... | [
"8542cb7fdb0b7f3954eb712eee7744f0797ca646a8de414812c432015cd11317",
"64b566947fac2096252bfb468614b65583ff91f4101e0c8d7c1449666da18e38",
"f6ca0a26db20a0684af839af8bad5417b805516916f126ad65ab75771297f926",
"9bcbbd50a4b7c65871139906db8b62b7cce062d66efe73f6c5f0e1b4b2d4c6a4",
"0f3aa8950389ea7bddd33c23d4459be1d42... | 1.40001 |
chembl:1495379 | COc1ccc(N(Cc2cccs2)C(=O)COc2ccc(C(C)C)cc2)cc1 | df8e6eeaac1433e53c6a24e7dfeb70a73bcc5bbb372c9f92f174e40c6ad4a967 | [
"COCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C",
"COc1ccc(-c2nc3ccccc3n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c23)cc1",
"CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21",
"COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)c2cc1OC",
"COC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12",
"CC(C)(C)OC(=O)N1... | [
"3c5da1743d86596c736d637bfe0f264e38b1de67e25b759c16aefd3aaf86d6e0",
"cc3cbfb99697fa6220514733fdb1de710393b5e7a1dbe39b7211577d7c213e0d",
"94e4cf1ad58d0f0323e34c3056e2dd0aa6ef6bc29695dde5014dc494183136d1",
"577b5ee3f27b26a2532fb0a4d5919aaf359d110d4237ab66c66164ae3a1fe44a",
"731ca85a98511e826a2c815defe2d615e43... | 1.40001 |
chembl:1495379 | CCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)NCc2ccc(C)cc2)cc1 | 2f020ca8bc6f695b680a8591e7ea7a962b5ff51ee00ca0dd054e3301e5c6c5ea | [
"COCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C",
"COc1ccc(-c2nc3ccccc3n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c23)cc1",
"CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21",
"COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)c2cc1OC",
"COC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12",
"CC(C)(C)OC(=O)N1... | [
"3c5da1743d86596c736d637bfe0f264e38b1de67e25b759c16aefd3aaf86d6e0",
"cc3cbfb99697fa6220514733fdb1de710393b5e7a1dbe39b7211577d7c213e0d",
"94e4cf1ad58d0f0323e34c3056e2dd0aa6ef6bc29695dde5014dc494183136d1",
"577b5ee3f27b26a2532fb0a4d5919aaf359d110d4237ab66c66164ae3a1fe44a",
"731ca85a98511e826a2c815defe2d615e43... | 1.396671 |
chembl:1495379 | CCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)NCc2ccc(C)cc2)cc1 | 2f020ca8bc6f695b680a8591e7ea7a962b5ff51ee00ca0dd054e3301e5c6c5ea | [
"COc1cccc(N2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccc(Br)s4)CC3)CC2)c1",
"COc1ccc(-c2noc(CN(C(=O)c3ccc(C)cc3C)C(C)C)n2)cc1",
"COc1cc(Cl)c(C)cc1NC(=O)C1CCN(c2nc3ccccc3n3cccc23)CC1",
"Cc1ccc(C(CC(=O)Nc2ccc(C)cc2C)N2Cc3ccccc3C2=O)cc1",
"Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2C)c1",
"COc1ccc(N2CCN(... | [
"f045c041b7aacd54b05156728a9915bda1d0c28d611385992686e9344f5c33ec",
"f66418d27338c811df1ea0adb149516e3f06fd63955e5194175013ff507f570e",
"3e467978127cfbe49e82d14ab43174539ae959c223a52b99d61cfe11f3f5bbd3",
"7d2610b0083deff7786e4489c419f943066f85fc7f9f09ed6ea015464e9e16a2",
"fc5841cef9287add9bd95cf8a0ab8aece77... | 1.396671 |
chembl:1495379 | Brc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)o1 | 6302aed781e7280fae008f02899950fdb51bae5533aa40a946f9930f0aa71271 | [
"COc1cccc(N2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccc(Br)s4)CC3)CC2)c1",
"COc1ccc(-c2noc(CN(C(=O)c3ccc(C)cc3C)C(C)C)n2)cc1",
"COc1cc(Cl)c(C)cc1NC(=O)C1CCN(c2nc3ccccc3n3cccc23)CC1",
"Cc1ccc(C(CC(=O)Nc2ccc(C)cc2C)N2Cc3ccccc3C2=O)cc1",
"Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2C)c1",
"COc1ccc(N2CCN(... | [
"f045c041b7aacd54b05156728a9915bda1d0c28d611385992686e9344f5c33ec",
"f66418d27338c811df1ea0adb149516e3f06fd63955e5194175013ff507f570e",
"3e467978127cfbe49e82d14ab43174539ae959c223a52b99d61cfe11f3f5bbd3",
"7d2610b0083deff7786e4489c419f943066f85fc7f9f09ed6ea015464e9e16a2",
"fc5841cef9287add9bd95cf8a0ab8aece77... | 1.391675 |
chembl:1495379 | Brc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)o1 | 6302aed781e7280fae008f02899950fdb51bae5533aa40a946f9930f0aa71271 | [
"Cc1nn(CCC(=O)Nc2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCCCC1",
"O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCN(c2ccc(F)cc2)CC1",
"Cc1cccc(NC(=O)Cn2cc(C(=O)C3CCCCC3)c3ccccc32)c1C",
"CCc1cccc(-n2nnc(S(=O)(=O)c3ccc(OC)cc3)c2C)c1",
"CC(=O)c1ccc(NC(=O)Nc2nnc(N3CCCC(C)C3)s2)cc1",
"CCc1cccc(C)c1NC(=O)c1cc2ccccc2o1",
"Cc1cc... | [
"ee62aedfd2d9678c04784b0d3a2d5dab9bf181fdac976a3c2c562bae759bfce2",
"2010bb3ecbeeb7eab44d0d974e99d2db3ae4e3e94c4002cdd16e801a8f8acb4a",
"1e14fd470ec7e0bed8e17804c4303bfa41f4fdd119a73718b0d3ce754cc75928",
"42da9ae568eda0246cf357e7f2dbc6d27159a63fc4f5b621dda20f1986594a8a",
"9b7adb5d7363300ea9979167ef110a83af4... | 1.391675 |
chembl:1495379 | CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 | f8784b08fba1d6f1bc998a00e713c6524c36d11f58f1a1270bf038ed0e3cecf8 | [
"Cc1nn(CCC(=O)Nc2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCCCC1",
"O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCN(c2ccc(F)cc2)CC1",
"Cc1cccc(NC(=O)Cn2cc(C(=O)C3CCCCC3)c3ccccc32)c1C",
"CCc1cccc(-n2nnc(S(=O)(=O)c3ccc(OC)cc3)c2C)c1",
"CC(=O)c1ccc(NC(=O)Nc2nnc(N3CCCC(C)C3)s2)cc1",
"CCc1cccc(C)c1NC(=O)c1cc2ccccc2o1",
"Cc1cc... | [
"ee62aedfd2d9678c04784b0d3a2d5dab9bf181fdac976a3c2c562bae759bfce2",
"2010bb3ecbeeb7eab44d0d974e99d2db3ae4e3e94c4002cdd16e801a8f8acb4a",
"1e14fd470ec7e0bed8e17804c4303bfa41f4fdd119a73718b0d3ce754cc75928",
"42da9ae568eda0246cf357e7f2dbc6d27159a63fc4f5b621dda20f1986594a8a",
"9b7adb5d7363300ea9979167ef110a83af4... | 1.388332 |
chembl:1495379 | CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 | f8784b08fba1d6f1bc998a00e713c6524c36d11f58f1a1270bf038ed0e3cecf8 | [
"COc1ccc(NC(=O)CCc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)cc1Cl",
"CCCCN(CCCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21",
"CCOc1ccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)c2ccccn2)cc1",
"Cc1cccc(N2C(=O)CSC23C(=O)N(Cc2cccc(F)c2)c2ccccc23)c1",
"CCOC(=O)c1c(N)n(-c2ccccc2CC)c2nc3ccccc3nc12",
"O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(... | [
"eaf0c3ec5b4c37376c1ae24d3b113926f688238d19a207475799ea614fbc1cf2",
"be43729cc6ba552103ddf32d007e4ccc5fa5f898859d5eb3ad0d20558042476a",
"265f4e08007ea960892aca1798f6c8144906e61e879b0938c81c0710b83227f8",
"1ea195540eed90f155d4b5f59df7b7fbfb897739f9594c9ebdf0b5fa66da6aa7",
"152352a50b60a715f627e1390f95a29b32e... | 1.388332 |
chembl:1495379 | CCOC(=O)C1CCN(c2c(C(=O)c3ccc(OCC)cc3)cnc3ccc(OC)cc23)CC1 | c08882df265c82b8c28080cb99ca26e3ba7709280ea1e0fb2a8c28df99a63e2d | [
"COc1ccc(NC(=O)CCc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)cc1Cl",
"CCCCN(CCCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21",
"CCOc1ccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)c2ccccn2)cc1",
"Cc1cccc(N2C(=O)CSC23C(=O)N(Cc2cccc(F)c2)c2ccccc23)c1",
"CCOC(=O)c1c(N)n(-c2ccccc2CC)c2nc3ccccc3nc12",
"O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(... | [
"eaf0c3ec5b4c37376c1ae24d3b113926f688238d19a207475799ea614fbc1cf2",
"be43729cc6ba552103ddf32d007e4ccc5fa5f898859d5eb3ad0d20558042476a",
"265f4e08007ea960892aca1798f6c8144906e61e879b0938c81c0710b83227f8",
"1ea195540eed90f155d4b5f59df7b7fbfb897739f9594c9ebdf0b5fa66da6aa7",
"152352a50b60a715f627e1390f95a29b32e... | 1.388332 |
chembl:1495379 | CCOC(=O)C1CCN(c2c(C(=O)c3ccc(OCC)cc3)cnc3ccc(OC)cc23)CC1 | c08882df265c82b8c28080cb99ca26e3ba7709280ea1e0fb2a8c28df99a63e2d | [
"COc1ccc(CCNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c(OC)c1",
"CCn1c(C(=O)NCc2ccc(OC)cc2)cc2sc(Cl)cc21",
"O=C(CCCc1nc(-c2ccco2)no1)Nc1ccccc1[N+](=O)[O-]",
"CCOc1ccc(NC(=O)Cc2c(O)n(-c3ccc(C)cc3)c(=O)n2C2CCCCC2)cc1",
"Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)s1",
"COc1ccc2c(c1)c1c(c(=O)n(-c3cccc(C)c3)c(=O)n1... | [
"1eb3985cdae0f355aa194b7615fad95e942b6c6cec5cf351a56f32fd5b97ac75",
"df8febbaf157cae5346fe4f21b19b58bed335ed49eeb84e6d3a6286f842026d0",
"c6211055fe1bf77aab7baaf32ee4abd6571c1ec63b199af8f6b8aa6aa9061a8c",
"01ca2e48f51e16eacd0deb1ab3ccc0a46770601f2ec4101febcba69666b6d8ab",
"7840741cc3f207392163cb2389e477f623f... | 1.388332 |
chembl:1495379 | O=C(Nc1ccc(F)cc1)c1cccc(N2CCCS2(=O)=O)c1 | 36c5a03140fdc2552a65115d3145dc586920d91b739cb9dd5582c6d424c19575 | [
"COc1ccc(CCNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c(OC)c1",
"CCn1c(C(=O)NCc2ccc(OC)cc2)cc2sc(Cl)cc21",
"O=C(CCCc1nc(-c2ccco2)no1)Nc1ccccc1[N+](=O)[O-]",
"CCOc1ccc(NC(=O)Cc2c(O)n(-c3ccc(C)cc3)c(=O)n2C2CCCCC2)cc1",
"Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)s1",
"COc1ccc2c(c1)c1c(c(=O)n(-c3cccc(C)c3)c(=O)n1... | [
"1eb3985cdae0f355aa194b7615fad95e942b6c6cec5cf351a56f32fd5b97ac75",
"df8febbaf157cae5346fe4f21b19b58bed335ed49eeb84e6d3a6286f842026d0",
"c6211055fe1bf77aab7baaf32ee4abd6571c1ec63b199af8f6b8aa6aa9061a8c",
"01ca2e48f51e16eacd0deb1ab3ccc0a46770601f2ec4101febcba69666b6d8ab",
"7840741cc3f207392163cb2389e477f623f... | 1.386673 |
chembl:1495379 | O=C(Nc1ccc(F)cc1)c1cccc(N2CCCS2(=O)=O)c1 | 36c5a03140fdc2552a65115d3145dc586920d91b739cb9dd5582c6d424c19575 | [
"O=S(=O)(c1ccccc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1",
"COc1ccc(-c2cc3ccc(O)c(CN4CCCC(C)C4)c3oc2=O)cc1OC",
"COc1ccc(-c2cc(C(=O)Oc3cccc(C)c3C)c3ccccc3n2)cc1",
"O=C1CSC2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1cccc(C(F)(F)F)c1",
"CCOC(=O)c1c(Nc2ccc(OCC)cc2)nnc(-c2ccccc2)c1-c1ccccc1",
"COc1cc(C2SCc3c(O)n(-c4ccccc... | [
"27fab652b4d244e09ae5f5d646c48d070fb4e3f5639f2e025bf03c6c2173bdf0",
"e4fdf9f5cec68a7e45fb7d92df105e694c1d2595610f699d9f8ba492e56ea176",
"342c878cad03e71db80ecbfd14e1529ecec1baf00e4725e7e5d5b6975bf27b89",
"386195116cc14743f41787cd83419aefc542721fa73f088e4e80a62dfe0bd7a3",
"16d59c59207511b403536a6056c05838c7e... | 1.386673 |
chembl:1495379 | CCOc1ccccc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1 | dbe9f0a3f76b689996ed5f0536161ea9e74534f119e6dd12a9d6a2725e137bd0 | [
"O=S(=O)(c1ccccc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1",
"COc1ccc(-c2cc3ccc(O)c(CN4CCCC(C)C4)c3oc2=O)cc1OC",
"COc1ccc(-c2cc(C(=O)Oc3cccc(C)c3C)c3ccccc3n2)cc1",
"O=C1CSC2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1cccc(C(F)(F)F)c1",
"CCOC(=O)c1c(Nc2ccc(OCC)cc2)nnc(-c2ccccc2)c1-c1ccccc1",
"COc1cc(C2SCc3c(O)n(-c4ccccc... | [
"27fab652b4d244e09ae5f5d646c48d070fb4e3f5639f2e025bf03c6c2173bdf0",
"e4fdf9f5cec68a7e45fb7d92df105e694c1d2595610f699d9f8ba492e56ea176",
"342c878cad03e71db80ecbfd14e1529ecec1baf00e4725e7e5d5b6975bf27b89",
"386195116cc14743f41787cd83419aefc542721fa73f088e4e80a62dfe0bd7a3",
"16d59c59207511b403536a6056c05838c7e... | 1.385004 |
chembl:1495379 | CCOc1ccccc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1 | dbe9f0a3f76b689996ed5f0536161ea9e74534f119e6dd12a9d6a2725e137bd0 | [
"Cc1ccc(Cl)cc1NC(=O)C1Oc2ccc3c[nH]nc3c2C1C",
"Cc1c(-c2ccc(Cl)cc2)c(=O)oc2c(CN3CCCC3)c(O)ccc12",
"CCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(F)cc3)c2=O)CCC4)cc1",
"Cc1cc(C)c(S(=O)(=O)Nc2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1C",
"Cc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)c(C)c1",
"CCOc1ccc(NC(=O)CSc2cn(CC(... | [
"783899212fe5299f052abe17862b8020cbccff6d9e5a517dd3b58e04feb889ea",
"da83cd00ef78053d08e2dbcd28d6c846d761061231422f4384875050f8c756b8",
"76fec795bc98c40f0359f2fa4a6251036166f850653498c18c83cd9f81766b16",
"158f39cc584710f64d3cd7cdc5686fd1727101dffef46fb39ac9fcb76a07a49d",
"b1cd1bfb3d6f0567cc19f0cf0431f34b2df... | 1.385004 |
chembl:1495379 | Cc1ccc(C)c(CNC(=O)CCn2cccn2)c1 | 7cc710011e42513f62ed7da254764b78b729bc8b1b34a7bbb9388b897b068194 | [
"Cc1ccc(Cl)cc1NC(=O)C1Oc2ccc3c[nH]nc3c2C1C",
"Cc1c(-c2ccc(Cl)cc2)c(=O)oc2c(CN3CCCC3)c(O)ccc12",
"CCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(F)cc3)c2=O)CCC4)cc1",
"Cc1cc(C)c(S(=O)(=O)Nc2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1C",
"Cc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)c(C)c1",
"CCOc1ccc(NC(=O)CSc2cn(CC(... | [
"783899212fe5299f052abe17862b8020cbccff6d9e5a517dd3b58e04feb889ea",
"da83cd00ef78053d08e2dbcd28d6c846d761061231422f4384875050f8c756b8",
"76fec795bc98c40f0359f2fa4a6251036166f850653498c18c83cd9f81766b16",
"158f39cc584710f64d3cd7cdc5686fd1727101dffef46fb39ac9fcb76a07a49d",
"b1cd1bfb3d6f0567cc19f0cf0431f34b2df... | 1.385004 |
chembl:1495379 | Cc1ccc(C)c(CNC(=O)CCn2cccn2)c1 | 7cc710011e42513f62ed7da254764b78b729bc8b1b34a7bbb9388b897b068194 | [
"CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)c2cccnc12",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1",
"CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)on2)sc2c1CCCC2",
"CN(C(=O)CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)c1ccccc1",
"COCCCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O... | [
"8fdf40b125f420fdf07d641774d5897eca9542ae23593ae1965b17be80a1b3fb",
"29364dd6493d1767461d467fdee6b8afc699795628f7be8b52b2bdaf8ab26ebd",
"f8abfe762d40a6aea48e137feb99fba1acbe6fda9e9b34505826e2adf5417c50",
"100fc92e6f45c7476c3ce44502319dfdd6a1e3bbd8dbf9d4719f716d7f58c14e",
"e4408ff087e9f54a4fb7a465d91a94d9176... | 1.385004 |
chembl:1495379 | Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)n2n1 | 0c45a3732fcb9ac45301cec99fae88281e40abbd72a505605a00362202f089e3 | [
"CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)c2cccnc12",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1",
"CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)on2)sc2c1CCCC2",
"CN(C(=O)CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)c1ccccc1",
"COCCCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O... | [
"8fdf40b125f420fdf07d641774d5897eca9542ae23593ae1965b17be80a1b3fb",
"29364dd6493d1767461d467fdee6b8afc699795628f7be8b52b2bdaf8ab26ebd",
"f8abfe762d40a6aea48e137feb99fba1acbe6fda9e9b34505826e2adf5417c50",
"100fc92e6f45c7476c3ce44502319dfdd6a1e3bbd8dbf9d4719f716d7f58c14e",
"e4408ff087e9f54a4fb7a465d91a94d9176... | 1.385004 |
chembl:1495379 | Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)n2n1 | 0c45a3732fcb9ac45301cec99fae88281e40abbd72a505605a00362202f089e3 | [
"Cc1ccc(NC(=O)CSc2nc(=O)c(Cc3ccccc3)c(C)[nH]2)cc1",
"CCOc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)cc1",
"COc1ccc(-c2nc3sc(CCNC(=O)Cc4ccc(Cl)cc4)c(C)n3n2)cc1",
"COc1cccc(CNC(=O)c2ccc(Cn3c(SCc4ccccc4)nc4cccnc43)cc2)c1",
"CCc1ccc(Sc2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)cc1",
"Cc1ccc(Cl)cc1-n1ncc2c(NCCCc3ccccc3)ncn... | [
"a00d2d88faf62455dc9278454b0e94c46a8afcbf4bafbbf481b48b837d9f21c4",
"95cd9806124ee38aac8d252623e3d653098d0e930355b9238aae1b8ca272b999",
"066950e3fbd336612e694fba21ab4e39bb0cafbeb8d6fb1ebd4923976442e937",
"5da48c8c83c7f82d44d8b2f8d95fe4864b6d71fa94739c38c82fa00e34acaf12",
"817f9d976af0b37c3810c0f012bb3cb2f6c... | 1.385004 |
chembl:1495379 | O=C(CS(=O)(=O)c1nc(-c2ccc(Cl)cc2)cn1-c1ccccc1)Nc1ccc(F)cc1F | 5a049acf899f1e0939033df274dcaf0df797c7fde5fd177fef19eaff6c23f626 | [
"Cc1ccc(NC(=O)CSc2nc(=O)c(Cc3ccccc3)c(C)[nH]2)cc1",
"CCOc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)cc1",
"COc1ccc(-c2nc3sc(CCNC(=O)Cc4ccc(Cl)cc4)c(C)n3n2)cc1",
"COc1cccc(CNC(=O)c2ccc(Cn3c(SCc4ccccc4)nc4cccnc43)cc2)c1",
"CCc1ccc(Sc2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)cc1",
"Cc1ccc(Cl)cc1-n1ncc2c(NCCCc3ccccc3)ncn... | [
"a00d2d88faf62455dc9278454b0e94c46a8afcbf4bafbbf481b48b837d9f21c4",
"95cd9806124ee38aac8d252623e3d653098d0e930355b9238aae1b8ca272b999",
"066950e3fbd336612e694fba21ab4e39bb0cafbeb8d6fb1ebd4923976442e937",
"5da48c8c83c7f82d44d8b2f8d95fe4864b6d71fa94739c38c82fa00e34acaf12",
"817f9d976af0b37c3810c0f012bb3cb2f6c... | 1.385004 |
chembl:1495379 | O=C(CS(=O)(=O)c1nc(-c2ccc(Cl)cc2)cn1-c1ccccc1)Nc1ccc(F)cc1F | 5a049acf899f1e0939033df274dcaf0df797c7fde5fd177fef19eaff6c23f626 | [
"CC(C)(C)C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21",
"CCOC(=O)c1c(C)oc2nc(C)nc(NCCc3ccc(C)cc3)c12",
"Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1C",
"Cc1ccc(C)c(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)c1",
"Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C)CC1",
"CCC(=O... | [
"cd4a2976730a4d94c4117a4e790828c3898749cb65fb7a9659d64f203161d087",
"86b72fa569c548e9a7f3640f154ebb54ee086cc9e0ea2fe34c45100b7821ced5",
"1b22c9a70ca70de38565a1f8207a91c2435b4f1221b56afd1dfb3c1b339aa4be",
"86dac915d96e5015b08fd6d62b82c8711d99158cf363c326376e87c1bd28fb44",
"61d8eafe9e4621906aec6a086bb7b5c2dce... | 1.385004 |
chembl:1495379 | Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2C)cc1 | 56dc16cede02c45d45d642b52600d69d44a74deb5c59012e866245c7a45a1ed6 | [
"CC(C)(C)C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21",
"CCOC(=O)c1c(C)oc2nc(C)nc(NCCc3ccc(C)cc3)c12",
"Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1C",
"Cc1ccc(C)c(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)c1",
"Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C)CC1",
"CCC(=O... | [
"cd4a2976730a4d94c4117a4e790828c3898749cb65fb7a9659d64f203161d087",
"86b72fa569c548e9a7f3640f154ebb54ee086cc9e0ea2fe34c45100b7821ced5",
"1b22c9a70ca70de38565a1f8207a91c2435b4f1221b56afd1dfb3c1b339aa4be",
"86dac915d96e5015b08fd6d62b82c8711d99158cf363c326376e87c1bd28fb44",
"61d8eafe9e4621906aec6a086bb7b5c2dce... | 1.385004 |
chembl:1495379 | Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2C)cc1 | 56dc16cede02c45d45d642b52600d69d44a74deb5c59012e866245c7a45a1ed6 | [
"Cc1ccc(C)c(N2CCN(C(=O)CN3CCSc4ccccc43)CC2)c1",
"Cc1nc(-c2ccccc2)sc1CCNS(=O)(=O)c1ccc(Br)cc1",
"CCC(CC)C(=O)Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12",
"COc1ccc(CN(CCC(c2ccc3c(c2)OCO3)c2ccccc2OC)C(C)=O)cc1",
"Cc1cc(NC(=O)Nc2csc3c2CCCC3)ccc1Br",
"O=C1CSC2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccc(F)cc1",
"COc1c... | [
"a95699febe3309e98be181c82fb861af740bc99b7cb285705155365209f0e011",
"b35a6586364adaf32ba71278862a8f98709a523aa8edccd463958d194adff8f3",
"2c6ad0080f4493ce20aed5778d4f35165f6fd8408226b8b58762ff3649ee99a4",
"d18c61f901a7962cbe95c042fd6d5c786de776f9e17a9444356e9c6fe8725378",
"0582ed49483e6ad01deb641e0066e654f66... | 1.385004 |
chembl:1495379 | COc1cccc(CNC(=O)CCc2c(C)c3ccc(O)c(C)c3oc2=O)c1 | 427518f8d388992245f687c72c5615b9db34b05d4da99f7619f6cf1abf0f62d2 | [
"Cc1ccc(C)c(N2CCN(C(=O)CN3CCSc4ccccc43)CC2)c1",
"Cc1nc(-c2ccccc2)sc1CCNS(=O)(=O)c1ccc(Br)cc1",
"CCC(CC)C(=O)Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12",
"COc1ccc(CN(CCC(c2ccc3c(c2)OCO3)c2ccccc2OC)C(C)=O)cc1",
"Cc1cc(NC(=O)Nc2csc3c2CCCC3)ccc1Br",
"O=C1CSC2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccc(F)cc1",
"COc1c... | [
"a95699febe3309e98be181c82fb861af740bc99b7cb285705155365209f0e011",
"b35a6586364adaf32ba71278862a8f98709a523aa8edccd463958d194adff8f3",
"2c6ad0080f4493ce20aed5778d4f35165f6fd8408226b8b58762ff3649ee99a4",
"d18c61f901a7962cbe95c042fd6d5c786de776f9e17a9444356e9c6fe8725378",
"0582ed49483e6ad01deb641e0066e654f66... | 1.385004 |
chembl:1495379 | COc1cccc(CNC(=O)CCc2c(C)c3ccc(O)c(C)c3oc2=O)c1 | 427518f8d388992245f687c72c5615b9db34b05d4da99f7619f6cf1abf0f62d2 | [
"O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cccc(O)c1",
"CCc1ccc(NCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1",
"N#Cc1nc(C=Cc2ccc(F)cc2)oc1NCc1ccc(F)cc1",
"Cc1cc2nnc(SCc3ccc(F)cc3)n2c2ccccc12",
"Cc1nc2c(C(=O)NCc3ccccc3)cnn2c(C)c1Cc1ccc(F)cc1",
"CCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21",
"CCN(C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=... | [
"851289bee9ed2b4a1fa207d23284c3df0f88a4706608fb5e733cbb3728980615",
"8209c23c7d444377e134dfbe7a20d48eccbda728585a15e9530c67a3aef040c4",
"885132865ef0c23eadd5cb7ef43efa628eed053b7ff94188ca2dc0ac7d71c2f0",
"8f314bdd41c7b4538f27352bce2b622bbbb7b565bfc3b0f4a4f384c49888ce0b",
"e244ff58b1c37a7f2625e5b3856cfdef509... | 1.385004 |
chembl:1495379 | CCOc1ccc(CCNC(=O)c2cccc(Nc3nc4ccccc4nc3-n3nc(C)cc3C)c2)cc1OCC | 76d428a2aadba0c5bb413d5edf5f7b9b3e75e662eb513666e4b7e088741e00e0 | [
"O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cccc(O)c1",
"CCc1ccc(NCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1",
"N#Cc1nc(C=Cc2ccc(F)cc2)oc1NCc1ccc(F)cc1",
"Cc1cc2nnc(SCc3ccc(F)cc3)n2c2ccccc12",
"Cc1nc2c(C(=O)NCc3ccccc3)cnn2c(C)c1Cc1ccc(F)cc1",
"CCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21",
"CCN(C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=... | [
"851289bee9ed2b4a1fa207d23284c3df0f88a4706608fb5e733cbb3728980615",
"8209c23c7d444377e134dfbe7a20d48eccbda728585a15e9530c67a3aef040c4",
"885132865ef0c23eadd5cb7ef43efa628eed053b7ff94188ca2dc0ac7d71c2f0",
"8f314bdd41c7b4538f27352bce2b622bbbb7b565bfc3b0f4a4f384c49888ce0b",
"e244ff58b1c37a7f2625e5b3856cfdef509... | 1.383333 |
chembl:1495379 | CCOc1ccc(CCNC(=O)c2cccc(Nc3nc4ccccc4nc3-n3nc(C)cc3C)c2)cc1OCC | 76d428a2aadba0c5bb413d5edf5f7b9b3e75e662eb513666e4b7e088741e00e0 | [
"CC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1",
"COc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)o2)cc1",
"CCOC(=O)c1cccc(Nc2cc(-c3ccccc3)ncn2)c1",
"CCOc1ccc(-c2cc(O)c3c(C)c(C(O)OCCOc4ccccc4)[nH]c3c2)cc1",
"O=C1CSC2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1cccc(F)c1",
"O=C(c1ccco1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1",... | [
"47b4f6b84387978ff53ece4701e3f125eb0e3e1a6b9334ea9001625b1e6af5bc",
"58ff1b26fc8498e7997e56a7c147ce15da52692ca96d480419f3d7958fa6e328",
"b3d86f648e079f353d694cb30f32d78935740922893601079d32bc1184761ff9",
"053dcb987d332443832bc94733ed529eb0a238a8df8c36768b8ef3723454e807",
"0797a8e8692710792a72120ebd0aedde43a... | 1.383333 |
chembl:1495379 | O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1 | 7509a3da170581563fdbeeac7764c47ebb554168adfccd07f061472ec2a26fea | [
"CC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1",
"COc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)o2)cc1",
"CCOC(=O)c1cccc(Nc2cc(-c3ccccc3)ncn2)c1",
"CCOc1ccc(-c2cc(O)c3c(C)c(C(O)OCCOc4ccccc4)[nH]c3c2)cc1",
"O=C1CSC2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1cccc(F)c1",
"O=C(c1ccco1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1",... | [
"47b4f6b84387978ff53ece4701e3f125eb0e3e1a6b9334ea9001625b1e6af5bc",
"58ff1b26fc8498e7997e56a7c147ce15da52692ca96d480419f3d7958fa6e328",
"b3d86f648e079f353d694cb30f32d78935740922893601079d32bc1184761ff9",
"053dcb987d332443832bc94733ed529eb0a238a8df8c36768b8ef3723454e807",
"0797a8e8692710792a72120ebd0aedde43a... | 1.383333 |
chembl:1495379 | O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1 | 7509a3da170581563fdbeeac7764c47ebb554168adfccd07f061472ec2a26fea | [
"CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(CC)cc3)cc12",
"Cc1cc(C)cc(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1",
"CC(C)COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1",
"CC(C)c1ccc(N2C(=O)CSC23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1",
"Cc1cccc(-c2nc3nc(C)cc(NC(C)c4ccccc4)n3n2)c1",
"Cc1ccc2[nH]c(SCc3nc(-c... | [
"3c518ecdff25c0c6d46791b1c4a03a655304b06053ffe475a3a6216f60ea9129",
"839797a8f12868f1c1340814d929d1e9b439e130b5ca62217c93693535dc940a",
"cc3769e27af62e75faf75f9cf7a8ea139957135e8020df80753aae00ec0a56b5",
"378399767e1deff02f22f9a0c49037dbed2cb7d11e940787b04b8695228cdb9c",
"d1254e9848fd5cc9f4e7054a735e8718c0c... | 1.383333 |
chembl:1495379 | O=C(Nc1cc(F)ccc1F)C1COc2ccccc2C1 | b3de6ebd274040dced296d1875cad8fe959aa1abc309c1b0cbaa90c2f5d95e30 | [
"CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(CC)cc3)cc12",
"Cc1cc(C)cc(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1",
"CC(C)COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1",
"CC(C)c1ccc(N2C(=O)CSC23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1",
"Cc1cccc(-c2nc3nc(C)cc(NC(C)c4ccccc4)n3n2)c1",
"Cc1ccc2[nH]c(SCc3nc(-c... | [
"3c518ecdff25c0c6d46791b1c4a03a655304b06053ffe475a3a6216f60ea9129",
"839797a8f12868f1c1340814d929d1e9b439e130b5ca62217c93693535dc940a",
"cc3769e27af62e75faf75f9cf7a8ea139957135e8020df80753aae00ec0a56b5",
"378399767e1deff02f22f9a0c49037dbed2cb7d11e940787b04b8695228cdb9c",
"d1254e9848fd5cc9f4e7054a735e8718c0c... | 1.383333 |
chembl:1495379 | O=C(Nc1cc(F)ccc1F)C1COc2ccccc2C1 | b3de6ebd274040dced296d1875cad8fe959aa1abc309c1b0cbaa90c2f5d95e30 | [
"Cc1cccc(-n2ccnc2SCC(=O)Nc2cccc3ccccc23)c1",
"C=CCc1ccccc1OCCn1c(C2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21",
"CCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(C)c3)c2)cc1",
"Cc1ccc(Cl)cc1NC(=O)c1cccc(NC(=O)N2CCSc3ncccc32)c1",
"CCOc1ccc(Nc2oc(C=Cc3cccc(OC)c3)nc2C#N)cc1",
"CC(=O)Nc1nnc(SCc2cc(=O)c3cc(C)ccc3[nH]2)s1",
"C... | [
"bb26176316e9f174e0e1b53982ef3f7718cef34807e983bd02c791e2479bfa50",
"bcc09008078a7c7c4d13382e8146e00a51b6d020536db728bda9643063861321",
"a39f16ae349453f22e3e8189e71c3d272471097ea415d45ff813996e1a07a7e6",
"204d2eea1a389c11ae195b732e9195378c2248b05d1597eacd8b6cef1dfc14cc",
"6a14a5c316a654e54084dc816043744fdde... | 1.383333 |
chembl:1495379 | CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3cccc(OC)c3)c21 | ac104e78c8f4991e62a15dbb0ffcfade1fc50ce6677657ccee108bfa64dac3da | [
"Cc1cccc(-n2ccnc2SCC(=O)Nc2cccc3ccccc23)c1",
"C=CCc1ccccc1OCCn1c(C2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21",
"CCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(C)c3)c2)cc1",
"Cc1ccc(Cl)cc1NC(=O)c1cccc(NC(=O)N2CCSc3ncccc32)c1",
"CCOc1ccc(Nc2oc(C=Cc3cccc(OC)c3)nc2C#N)cc1",
"CC(=O)Nc1nnc(SCc2cc(=O)c3cc(C)ccc3[nH]2)s1",
"C... | [
"bb26176316e9f174e0e1b53982ef3f7718cef34807e983bd02c791e2479bfa50",
"bcc09008078a7c7c4d13382e8146e00a51b6d020536db728bda9643063861321",
"a39f16ae349453f22e3e8189e71c3d272471097ea415d45ff813996e1a07a7e6",
"204d2eea1a389c11ae195b732e9195378c2248b05d1597eacd8b6cef1dfc14cc",
"6a14a5c316a654e54084dc816043744fdde... | 1.383333 |
chembl:1495379 | CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3cccc(OC)c3)c21 | ac104e78c8f4991e62a15dbb0ffcfade1fc50ce6677657ccee108bfa64dac3da | [
"COc1cccc(CNc2ncnc3onc(C)c23)c1",
"COc1ccccc1CNC(=O)CCc1nc2c3ccccc3nc(SCC(=O)NCCc3ccccc3)n2c1O",
"COc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c(OC)c1",
"CCc1ccccc1-n1nnc(-c2nc(-c3ccccc3F)no2)c1C",
"CCOc1ccc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)cc1",
"COc1cc(OC)c(NC(=O)CCc2c(C)nc3cc(-c4ccccc4OC)nn3... | [
"4b29e0d9aae97c30dcd98ed2d7d373dd9fa4c1b2e2520f46e4e8844da6f02c22",
"a6ca6daaadbe5bd16bde11e15f67256a010b418fd0fd974f678574001423f7b2",
"58be4b103be7f2a716cd7d8c7c190534d80661893d4b54d2e643f0058ab1b1a6",
"29897143cbc6ce4fe8626620b690e0b05109678547eb03950633695ddb961a34",
"2641dad336efc424218ee1e6643c920580c... | 1.383333 |
chembl:1495379 | CCc1cccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2ccccc2C(=O)OC)c1 | 3144b6c0d72621110449bd342052b6219c93f5dd61314d6f510e6be41a0d67f0 | [
"COc1cccc(CNc2ncnc3onc(C)c23)c1",
"COc1ccccc1CNC(=O)CCc1nc2c3ccccc3nc(SCC(=O)NCCc3ccccc3)n2c1O",
"COc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c(OC)c1",
"CCc1ccccc1-n1nnc(-c2nc(-c3ccccc3F)no2)c1C",
"CCOc1ccc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)cc1",
"COc1cc(OC)c(NC(=O)CCc2c(C)nc3cc(-c4ccccc4OC)nn3... | [
"4b29e0d9aae97c30dcd98ed2d7d373dd9fa4c1b2e2520f46e4e8844da6f02c22",
"a6ca6daaadbe5bd16bde11e15f67256a010b418fd0fd974f678574001423f7b2",
"58be4b103be7f2a716cd7d8c7c190534d80661893d4b54d2e643f0058ab1b1a6",
"29897143cbc6ce4fe8626620b690e0b05109678547eb03950633695ddb961a34",
"2641dad336efc424218ee1e6643c920580c... | 1.383333 |
chembl:1495379 | CCc1cccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2ccccc2C(=O)OC)c1 | 3144b6c0d72621110449bd342052b6219c93f5dd61314d6f510e6be41a0d67f0 | [
"COC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)cc1",
"COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)c3ccccc3OC)CC2)cc1",
"CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4)c3)nc2s1",
"Cc1cccc(-c2noc(CN(C(=O)c3ccc(C)c(C)c3)C(C)C)n2)c1",
"CCc1ccc(CNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)cc1",
"Cc1cccc(N2CCN(C(=O... | [
"3bd198850a56f574c23fe8afe250f149cad03c1c5aaab23a9a1792b87705b470",
"ca4628301bc763131d082471cc639416c89cf13522caad73328b01f960d453fb",
"987dab482650410bbd8e19cffb902ac3306141f9984a64b6b04c7c4ca5112851",
"07377128fed9c47e926d4aee62e19ceeef77362265ec15668a46689c57f95344",
"e87b9847916642ca26a7ae809e22b0cbb1c... | 1.383333 |
chembl:1495379 | Cc1cc(=O)[nH]c2nnc(SCc3cccc(F)c3)n12 | 431407c7f659c118b4321194b46012f588f63ef4da92a0aa6cf9e065d111754a | [
"COC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)cc1",
"COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)c3ccccc3OC)CC2)cc1",
"CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4)c3)nc2s1",
"Cc1cccc(-c2noc(CN(C(=O)c3ccc(C)c(C)c3)C(C)C)n2)c1",
"CCc1ccc(CNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)cc1",
"Cc1cccc(N2CCN(C(=O... | [
"3bd198850a56f574c23fe8afe250f149cad03c1c5aaab23a9a1792b87705b470",
"ca4628301bc763131d082471cc639416c89cf13522caad73328b01f960d453fb",
"987dab482650410bbd8e19cffb902ac3306141f9984a64b6b04c7c4ca5112851",
"07377128fed9c47e926d4aee62e19ceeef77362265ec15668a46689c57f95344",
"e87b9847916642ca26a7ae809e22b0cbb1c... | 1.383333 |
chembl:1495379 | Cc1cc(=O)[nH]c2nnc(SCc3cccc(F)c3)n12 | 431407c7f659c118b4321194b46012f588f63ef4da92a0aa6cf9e065d111754a | [
"CCN(Cc1ccccc1)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1",
"CCOC(=O)c1c(Nc2ccc(C)c(C)c2)nnc(-c2ccccc2)c1-c1ccccc1",
"CCn1c(C(=O)N2CCCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)cc2sccc21",
"CCOC(=O)c1c(C)[nH]c(CCC(=O)NCc2cc(Br)ccc2OC)c1C",
"COc1ccc(C2CC(=O)N(Cc3cccc(F)c3)c3ccccc3S2)cc1",
"Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4[n... | [
"f2234b20304abaf26142fa0e99089e3c6e469624be0c3f15d301ecbf29025eb0",
"9a8da02238374ec150098fb0fbf745743e08b6fd922bb7149c1eda991661cdd9",
"3dfba81a13005d7fc0e232ccc3f35f995b8576794d8764b84ef3617e10f30a4f",
"20a3fbf3e78c5916e7a0e17dfa2d55ecb75496edfafe11144ccd986d3dc71e90",
"7053f465028722eb2253be88f55e2b44b4f... | 1.383333 |
chembl:1495379 | CCC(CC)C(=O)Nc1ccc(OCc2cc(=O)n3ccc(C)cc3n2)cc1 | e66f434335a0067c2c83c3276e87dba88c4fb95ec73fac8c90735c2e4fefe912 | [
"CCN(Cc1ccccc1)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1",
"CCOC(=O)c1c(Nc2ccc(C)c(C)c2)nnc(-c2ccccc2)c1-c1ccccc1",
"CCn1c(C(=O)N2CCCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)cc2sccc21",
"CCOC(=O)c1c(C)[nH]c(CCC(=O)NCc2cc(Br)ccc2OC)c1C",
"COc1ccc(C2CC(=O)N(Cc3cccc(F)c3)c3ccccc3S2)cc1",
"Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4[n... | [
"f2234b20304abaf26142fa0e99089e3c6e469624be0c3f15d301ecbf29025eb0",
"9a8da02238374ec150098fb0fbf745743e08b6fd922bb7149c1eda991661cdd9",
"3dfba81a13005d7fc0e232ccc3f35f995b8576794d8764b84ef3617e10f30a4f",
"20a3fbf3e78c5916e7a0e17dfa2d55ecb75496edfafe11144ccd986d3dc71e90",
"7053f465028722eb2253be88f55e2b44b4f... | 1.383333 |
chembl:1495379 | CCC(CC)C(=O)Nc1ccc(OCc2cc(=O)n3ccc(C)cc3n2)cc1 | e66f434335a0067c2c83c3276e87dba88c4fb95ec73fac8c90735c2e4fefe912 | [
"CC(C)Oc1ccc(CNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1",
"Cc1ccc(NC(=O)Nc2ccc3snnc3c2)cc1C",
"Cc1ccc(CNC(=O)c2c(C)oc3ncnc(N4CCOCC4)c23)cc1",
"CC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1",
"O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Nc1cccc(F)c1",
"CC(=O)c1cccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)c1",
... | [
"1ffa7e777faa9c234babf293d8956a20968e14f898fbc7816f4598b7f630aee0",
"529fbe4030b653cc7a8d82bf6029d81e849e786f83675808b7a29f03bf7a2cca",
"ecc4a329b1a3470222f4298526a4ef42c34c51dbb06e816c5c404e75a3335b3d",
"dfec8fa2bc987da6bf9385692268d3ed4d1588db59bba2b9afcf2d473137bfec",
"5830e853e71f5652ed026540a5725112a4b... | 1.383333 |
chembl:1495379 | CCc1ccc2nc(N(Cc3cccnc3)C(=O)Cc3ccccc3)sc2c1 | 0dcc4b02814ab6cd6d0fbaba1a2e8814b4b04c0b50b319e610069eb696e3f398 | [
"CC(C)Oc1ccc(CNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1",
"Cc1ccc(NC(=O)Nc2ccc3snnc3c2)cc1C",
"Cc1ccc(CNC(=O)c2c(C)oc3ncnc(N4CCOCC4)c23)cc1",
"CC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1",
"O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Nc1cccc(F)c1",
"CC(=O)c1cccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)c1",
... | [
"1ffa7e777faa9c234babf293d8956a20968e14f898fbc7816f4598b7f630aee0",
"529fbe4030b653cc7a8d82bf6029d81e849e786f83675808b7a29f03bf7a2cca",
"ecc4a329b1a3470222f4298526a4ef42c34c51dbb06e816c5c404e75a3335b3d",
"dfec8fa2bc987da6bf9385692268d3ed4d1588db59bba2b9afcf2d473137bfec",
"5830e853e71f5652ed026540a5725112a4b... | 1.383333 |
chembl:1495379 | CCc1ccc2nc(N(Cc3cccnc3)C(=O)Cc3ccccc3)sc2c1 | 0dcc4b02814ab6cd6d0fbaba1a2e8814b4b04c0b50b319e610069eb696e3f398 | [
"CCCCn1c(=O)nc2n(-c3ccc(F)cc3)c3ccccc3cc-2c1=O",
"O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc(Cl)cc1",
"O=C1CC(c2c(Cl)cccc2Cl)c2c(ccc3ccccc23)N1",
"Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)N3CCC(C)CC3)c(=O)c21",
"CCCCOc1cccc(C(=O)N(Cc2ccc(C)o2)c2ccccn2)c1",
"CCOc1ccc(CC(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1",
... | [
"e523dc50b09111369121c61fe5b73bd39890da8173e42b552e7105093d9bf118",
"17fa83f622f0ebc95497bc007bf5b498f6310c2de49ff259560d86097430b8aa",
"a37747975f835c0d7e09b57db70119ac43facbb6c3b3b71ddb109cf1eaa2cf0d",
"ea8b16a22dca645fadae1d28097440909b37dee2c0288e1f3e7120ce2b9e9b9e",
"c4ecb3c7041c5cdba3b021cdbcf2fe0c47a... | 1.383333 |
chembl:1495379 | COc1ccc(CCNC(=O)CCCn2c(SCC(N)=O)nc3cc4c(cc3c2=O)OCO4)cc1OC | b85115adaeacf5e438760f5f14740c7ab7d893ed3e703e84018db40475ec70ed | [
"CCCCn1c(=O)nc2n(-c3ccc(F)cc3)c3ccccc3cc-2c1=O",
"O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc(Cl)cc1",
"O=C1CC(c2c(Cl)cccc2Cl)c2c(ccc3ccccc23)N1",
"Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)N3CCC(C)CC3)c(=O)c21",
"CCCCOc1cccc(C(=O)N(Cc2ccc(C)o2)c2ccccn2)c1",
"CCOc1ccc(CC(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1",
... | [
"e523dc50b09111369121c61fe5b73bd39890da8173e42b552e7105093d9bf118",
"17fa83f622f0ebc95497bc007bf5b498f6310c2de49ff259560d86097430b8aa",
"a37747975f835c0d7e09b57db70119ac43facbb6c3b3b71ddb109cf1eaa2cf0d",
"ea8b16a22dca645fadae1d28097440909b37dee2c0288e1f3e7120ce2b9e9b9e",
"c4ecb3c7041c5cdba3b021cdbcf2fe0c47a... | 1.383333 |
chembl:1495379 | COc1ccc(CCNC(=O)CCCn2c(SCC(N)=O)nc3cc4c(cc3c2=O)OCO4)cc1OC | b85115adaeacf5e438760f5f14740c7ab7d893ed3e703e84018db40475ec70ed | [
"Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1",
"Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(Cc3ccccc3)cc2n(C)c1=O",
"CC1(C)C(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21",
"CCOc1ccc(CCNC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)cc1",
"O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)c1ccc(F)cc1",
"CCc1ccc(NC(=O)Cn2c(=O)... | [
"b1975b143b275eb1c5e483741a6036614066d84d6bc6b21857191c60fa5af062",
"ce4e4c26c207d1f2c66c7514e9fa7fc19285bc5b6eebd29f2c0c4c519a194ae2",
"06acae3a65912224833e6dc53338e5fdac318f7aa496d673052272f7ff97e4e4",
"d0efeef7376a22dc5b25e4cef0666f9aa298097a30e390517a4fe727428e2fb8",
"dfee0825ca3788a256e1fa60c5821bef9cb... | 1.383333 |
chembl:1495379 | Cc1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1 | d1e5d8b685d9b39a66398e5f650b1e1147869ff1d0bce1de547085a8cbea739e | [
"Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1",
"Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(Cc3ccccc3)cc2n(C)c1=O",
"CC1(C)C(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21",
"CCOc1ccc(CCNC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)cc1",
"O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)c1ccc(F)cc1",
"CCc1ccc(NC(=O)Cn2c(=O)... | [
"b1975b143b275eb1c5e483741a6036614066d84d6bc6b21857191c60fa5af062",
"ce4e4c26c207d1f2c66c7514e9fa7fc19285bc5b6eebd29f2c0c4c519a194ae2",
"06acae3a65912224833e6dc53338e5fdac318f7aa496d673052272f7ff97e4e4",
"d0efeef7376a22dc5b25e4cef0666f9aa298097a30e390517a4fe727428e2fb8",
"dfee0825ca3788a256e1fa60c5821bef9cb... | 1.383333 |
chembl:1495379 | Cc1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1 | d1e5d8b685d9b39a66398e5f650b1e1147869ff1d0bce1de547085a8cbea739e | [
"Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2C)cc1",
"CCOC(=O)c1c(N)n(-c2ccc(OCC)cc2)c2nc3ccccc3nc12",
"COc1ccccc1CNC(=O)c1ccc(-c2nc(CN3CCc4ccccc43)c(C)o2)cc1",
"COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12",
"COc1cccc(/C=C/c2nc(C#N)c(N(C)Cc3ccccc3)o2)c1",
"Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)... | [
"ffcc73ec3fbd462cf592b272344a48666e6ace9392d44a46cfc016703bbb6d01",
"17132a1c68b4e81beecaf668e036a549a4da308f6601d45c99838766e29227c0",
"dd503b6bc3fee75293bc66c20847e626b0fe74f28dfe89a6c9b1812af1209391",
"bcf2c8e09faa743a41f9d05559927e911c46f3bbedd7c176b28bc4b0ab1b36a3",
"78741ea0e50a917945cd0843da06ec79916... | 1.383333 |
chembl:1495379 | Cc1nc2c3ccccc3nc(SCC(=O)NCCc3ccccc3)n2c1O | 8e7a5eedc104c36a8ad6c94d590f6e138bcf2e702b6a2c6308c8b17fbdcd422d | [
"Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2C)cc1",
"CCOC(=O)c1c(N)n(-c2ccc(OCC)cc2)c2nc3ccccc3nc12",
"COc1ccccc1CNC(=O)c1ccc(-c2nc(CN3CCc4ccccc43)c(C)o2)cc1",
"COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12",
"COc1cccc(/C=C/c2nc(C#N)c(N(C)Cc3ccccc3)o2)c1",
"Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)... | [
"ffcc73ec3fbd462cf592b272344a48666e6ace9392d44a46cfc016703bbb6d01",
"17132a1c68b4e81beecaf668e036a549a4da308f6601d45c99838766e29227c0",
"dd503b6bc3fee75293bc66c20847e626b0fe74f28dfe89a6c9b1812af1209391",
"bcf2c8e09faa743a41f9d05559927e911c46f3bbedd7c176b28bc4b0ab1b36a3",
"78741ea0e50a917945cd0843da06ec79916... | 1.383333 |
chembl:1495379 | Cc1nc2c3ccccc3nc(SCC(=O)NCCc3ccccc3)n2c1O | 8e7a5eedc104c36a8ad6c94d590f6e138bcf2e702b6a2c6308c8b17fbdcd422d | [
"COc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3",
"COc1ccc(S(=O)(=O)c2nnn(-c3cc(Cl)c(OC)cc3OC)c2C)cc1",
"Cc1ccc(OCC(=O)Nc2c(Cl)ccc3nsnc23)cc1C",
"O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCc1ccccc1Cl",
"COc1ccc(-c2cc(NCc3ccc(C)cc3)n3cnnc3n2)cc1",
"Cc1ccc(NC(=O)c2ccc(CN3CC(=O)N4CCCCC4C3=O)cc2)c(Cl)c1",
"Cc1c... | [
"6d095d32be77b671a58132cc509e3e8ea7c92eba4534c462b551cfc5a27beb3f",
"4474d6427ec36a95040809b9f101844730def9fdbe2bbb6abab5f944379c7ea2",
"beca3666b2df4c0b42178f8d83d33113496fc0bc2fd0f8897d28910b694d328a",
"f9279f737ad6018ccb04e12085339630b8c01d0fe56117b78baebc22b038c11c",
"7ee43dff64f8767c89972ee21d5e7174fdb... | 1.383333 |
chembl:1495379 | CCOc1ccc(/C=C/c2nc(C#N)c(N3CCC(C)CC3)o2)cc1 | 4486e91100f2c17c7970db0a78b3285ca719ca196c09d1eb6523d03bb16d06f1 | [
"COc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3",
"COc1ccc(S(=O)(=O)c2nnn(-c3cc(Cl)c(OC)cc3OC)c2C)cc1",
"Cc1ccc(OCC(=O)Nc2c(Cl)ccc3nsnc23)cc1C",
"O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCc1ccccc1Cl",
"COc1ccc(-c2cc(NCc3ccc(C)cc3)n3cnnc3n2)cc1",
"Cc1ccc(NC(=O)c2ccc(CN3CC(=O)N4CCCCC4C3=O)cc2)c(Cl)c1",
"Cc1c... | [
"6d095d32be77b671a58132cc509e3e8ea7c92eba4534c462b551cfc5a27beb3f",
"4474d6427ec36a95040809b9f101844730def9fdbe2bbb6abab5f944379c7ea2",
"beca3666b2df4c0b42178f8d83d33113496fc0bc2fd0f8897d28910b694d328a",
"f9279f737ad6018ccb04e12085339630b8c01d0fe56117b78baebc22b038c11c",
"7ee43dff64f8767c89972ee21d5e7174fdb... | 1.383333 |
chembl:1495379 | CCOc1ccc(/C=C/c2nc(C#N)c(N3CCC(C)CC3)o2)cc1 | 4486e91100f2c17c7970db0a78b3285ca719ca196c09d1eb6523d03bb16d06f1 | [
"O=C(CSc1nccn1C1CCCC1)Nc1cccc(F)c1",
"COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cccc(F)c3)c2=O)cc1",
"Cc1cc(Nc2ccc(F)cc2)n2c(nc3ccccc32)c1C#N",
"CCc1cccc(N2C(=O)CSC23C(=O)N(Cc2ccccc2F)c2ccccc23)c1",
"COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)c1",
"COc1ccc(OC)c(CNS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)c1",
"C... | [
"38fc68b90a8b8eb9d1ebeb72e64a96fe50c77082210c68e41dbb7814ef6768d3",
"cf223ced287f91dacb09d7e60c944076fb40079bf43c4ed2e211b4515e05b749",
"14d5ff54da0db40ae736c12a9f5e50cdea63ab1d886b684ca2c61d833235e3d5",
"c081034bf6ba8037bca95ee972dccec8fb95eb9e137c2c33fa237f7c026ce82b",
"486b3be6ac47a65de67cd8c0dc59a7de86b... | 1.383333 |
chembl:1495379 | Cc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCNC4)cc1C | 163f41f493bb703b7fa653b4a8c8ad33b37a397a3877b9faaafb610597ece814 | [
"O=C(CSc1nccn1C1CCCC1)Nc1cccc(F)c1",
"COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cccc(F)c3)c2=O)cc1",
"Cc1cc(Nc2ccc(F)cc2)n2c(nc3ccccc32)c1C#N",
"CCc1cccc(N2C(=O)CSC23C(=O)N(Cc2ccccc2F)c2ccccc23)c1",
"COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)c1",
"COc1ccc(OC)c(CNS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)c1",
"C... | [
"38fc68b90a8b8eb9d1ebeb72e64a96fe50c77082210c68e41dbb7814ef6768d3",
"cf223ced287f91dacb09d7e60c944076fb40079bf43c4ed2e211b4515e05b749",
"14d5ff54da0db40ae736c12a9f5e50cdea63ab1d886b684ca2c61d833235e3d5",
"c081034bf6ba8037bca95ee972dccec8fb95eb9e137c2c33fa237f7c026ce82b",
"486b3be6ac47a65de67cd8c0dc59a7de86b... | 1.383333 |
chembl:1495379 | Cc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCNC4)cc1C | 163f41f493bb703b7fa653b4a8c8ad33b37a397a3877b9faaafb610597ece814 | [
"Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)N(C)c3ccccc3)nn2c1C",
"CCOc1ccccc1N(CC)C(=O)Cn1ncc2c1-c1ccccc1OC2",
"CCN(C(=O)c1oc2ccc(S(=O)(=O)N3CCCCCC3)cc2c1C)c1ccccc1",
"CCc1ccccc1-n1c(N)c(C(=O)OC)c2nc3ccccc3nc21",
"COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1",
"Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4... | [
"c27ce3009a1695740ca134990498858087a6ccefdf9e0dce406beec81134bb1f",
"02953fb288de5dbf32f25fc0e453385166ca2ee03b0b3293c3010e8b5d96e0ea",
"4a511ac9b81b3af9acfb9aebd26ae66a7f6ebb84014b6cc9c46346440963db4e",
"fe3be3425a16c83c70b0b75ef68f4e42d3c01357cd697f7ac59ca53357fb9115",
"7dce37bec326335435dd1bf2d8ae30efda4... | 1.383333 |
chembl:1495379 | CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21 | 4ebc56c48d87c58501409afb51f4b4b81123ce2856c0635d539b595a614b69b5 | [
"Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)N(C)c3ccccc3)nn2c1C",
"CCOc1ccccc1N(CC)C(=O)Cn1ncc2c1-c1ccccc1OC2",
"CCN(C(=O)c1oc2ccc(S(=O)(=O)N3CCCCCC3)cc2c1C)c1ccccc1",
"CCc1ccccc1-n1c(N)c(C(=O)OC)c2nc3ccccc3nc21",
"COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1",
"Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4... | [
"c27ce3009a1695740ca134990498858087a6ccefdf9e0dce406beec81134bb1f",
"02953fb288de5dbf32f25fc0e453385166ca2ee03b0b3293c3010e8b5d96e0ea",
"4a511ac9b81b3af9acfb9aebd26ae66a7f6ebb84014b6cc9c46346440963db4e",
"fe3be3425a16c83c70b0b75ef68f4e42d3c01357cd697f7ac59ca53357fb9115",
"7dce37bec326335435dd1bf2d8ae30efda4... | 1.383333 |
chembl:1495379 | CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21 | 4ebc56c48d87c58501409afb51f4b4b81123ce2856c0635d539b595a614b69b5 | [
"O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc32)c1",
"Cc1cc(C)c(NC(=O)C(=O)NCCc2csc(-c3ccc(F)cc3)n2)c(C)c1",
"CCOc1ccccc1NC(=O)CSc1[nH]c(=O)nc2c1CCCC2",
"Clc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)c(Cl)c1",
"CCC(NC(=O)Nc1cc(OC)ccc1OC)c1c(-n2cccc2)sc2c1CCN(CC)C2",
"Cc1cc(Br)cc2c1N(Cc1ccccc1OC(C)C)C(=O)C2=O",... | [
"a52b740c23468b4c9de362a885237e8351c7e54680ba5584de90cf62785d83c2",
"975d135db00096c8bf0eda477171c68d4cee6a2c4d422c2d200b45a889da8203",
"48f6ada246dc7c058e3c22680acaded4e2b180fa945f8f3bce5cb4618f10c116",
"42b1853e78fe5b37e886c500e5e69c9ab4f9f902da2396cf7bafc9b01df7bb7e",
"a41c3bf03f6370890fb19f852fb305dbde3... | 1.383333 |
chembl:1495379 | COc1ccc(NC(=O)C(=NC(=O)CCc2ccc3c(c2)OCO3)c2ccc(OC)cc2)cc1 | 1c0143fbd52c3c27ea4c0be8e331a0e486646ab64fc15e942d70a15c986ef6c0 | [
"O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc32)c1",
"Cc1cc(C)c(NC(=O)C(=O)NCCc2csc(-c3ccc(F)cc3)n2)c(C)c1",
"CCOc1ccccc1NC(=O)CSc1[nH]c(=O)nc2c1CCCC2",
"Clc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)c(Cl)c1",
"CCC(NC(=O)Nc1cc(OC)ccc1OC)c1c(-n2cccc2)sc2c1CCN(CC)C2",
"Cc1cc(Br)cc2c1N(Cc1ccccc1OC(C)C)C(=O)C2=O",... | [
"a52b740c23468b4c9de362a885237e8351c7e54680ba5584de90cf62785d83c2",
"975d135db00096c8bf0eda477171c68d4cee6a2c4d422c2d200b45a889da8203",
"48f6ada246dc7c058e3c22680acaded4e2b180fa945f8f3bce5cb4618f10c116",
"42b1853e78fe5b37e886c500e5e69c9ab4f9f902da2396cf7bafc9b01df7bb7e",
"a41c3bf03f6370890fb19f852fb305dbde3... | 1.383333 |
chembl:1495379 | COc1ccc(NC(=O)C(=NC(=O)CCc2ccc3c(c2)OCO3)c2ccc(OC)cc2)cc1 | 1c0143fbd52c3c27ea4c0be8e331a0e486646ab64fc15e942d70a15c986ef6c0 | [
"COc1cc(OC)c(NC(=O)Cc2ccc(-n3c(C)nc4cccnc43)cc2)cc1Cl",
"Cc1ccc(CNC(=O)c2c(Nc3c(C)cccc3C)sc(C(=O)c3ccccc3)c2N)cc1",
"CCC(=O)C1=C(c2ccc(Cl)cc2)N(C(=O)CC)n2c(C)nnc2S1",
"CCCCOc1ccc(CNC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1",
"CC(C)c1ccc(NC(=O)C2CCN(c3nc(-c4ccc(C(C)C)cc4)no3)CC2)cc1",
"CNC(=O)c1c(NC(=O)c2cc... | [
"c329f133eebe6a7f5b0d125b8f2af357c6fbf32e6dfa3d56659f0b1371ff9743",
"6a76f6efe3230f1a5da5b30793bffdcaf9c726326fb5a727343586373e5a6904",
"02ed4353da0b38a8d936b355ee14c7bb5eb8a6207a42b1d364848caf553b3bc9",
"8542cb7fdb0b7f3954eb712eee7744f0797ca646a8de414812c432015cd11317",
"64b566947fac2096252bfb468614b65583f... | 1.383333 |
chembl:1495379 | Cc1c(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2o1 | 746d95cd0cee24597fdddf8aef478ea33b35ea3242bee10763fe2f2ac8682fac | [
"COc1cc(OC)c(NC(=O)Cc2ccc(-n3c(C)nc4cccnc43)cc2)cc1Cl",
"Cc1ccc(CNC(=O)c2c(Nc3c(C)cccc3C)sc(C(=O)c3ccccc3)c2N)cc1",
"CCC(=O)C1=C(c2ccc(Cl)cc2)N(C(=O)CC)n2c(C)nnc2S1",
"CCCCOc1ccc(CNC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1",
"CC(C)c1ccc(NC(=O)C2CCN(c3nc(-c4ccc(C(C)C)cc4)no3)CC2)cc1",
"CNC(=O)c1c(NC(=O)c2cc... | [
"c329f133eebe6a7f5b0d125b8f2af357c6fbf32e6dfa3d56659f0b1371ff9743",
"6a76f6efe3230f1a5da5b30793bffdcaf9c726326fb5a727343586373e5a6904",
"02ed4353da0b38a8d936b355ee14c7bb5eb8a6207a42b1d364848caf553b3bc9",
"8542cb7fdb0b7f3954eb712eee7744f0797ca646a8de414812c432015cd11317",
"64b566947fac2096252bfb468614b65583f... | 1.383333 |
chembl:1495379 | Cc1c(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2o1 | 746d95cd0cee24597fdddf8aef478ea33b35ea3242bee10763fe2f2ac8682fac | [
"COc1ccc(S(=O)(=O)c2cc3cc(C(C)(C)C)cc(O)c3oc2=O)cc1",
"Cc1ccc(CNc2cc(C)nc3nc(-c4cccc(C)c4)nn23)cc1",
"CCc1ccccc1NS(=O)(=O)c1ccc(-c2coc(C)n2)cc1",
"COCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C",
"COc1ccc(-c2nc3ccccc3n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c23)cc1",
"CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccc(OCC)... | [
"0f3aa8950389ea7bddd33c23d4459be1d425efa989680defaf528b4512a6b294",
"69cf9c3ff3428e0969c2f37fb21415f4dacb5a58da2fa00d36dd13daf55d6459",
"587cb63775eea7d20443ce19e9183c673a4ceed705fb44062319abe6bc148920",
"3c5da1743d86596c736d637bfe0f264e38b1de67e25b759c16aefd3aaf86d6e0",
"cc3cbfb99697fa6220514733fdb1de71039... | 1.383333 |
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