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 |
|---|---|---|---|---|---|
pubchem:720700 | Cc1ccc(NC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c(Cl)c1 | 9dd80226280321eb39c34f5a6f5afefa16559e46fbeddae72dbe4091d7f5afb7 | [
"COc1ccc(C2CC(c3ccccc3)Nc3nc(NS(C)(=O)=O)nn32)cc1",
"Cc1ccc(C)n1NC(=O)c1ccccc1[N+](=O)[O-]",
"O=C(OCC(=O)N1CCOCC1)c1ccc(O)cc1",
"CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12",
"CCCn1nc2cc(C(=O)NCCc3ccc(C)cc3)ccc2c1OCC",
"Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1",
"COc1ccc(C(=S)N2CCCC2)cc1OC"
] | [
"0c03c45c89c997881fcac6cf688418840be7850f68342c448a639d1d14d3e11e",
"1a506e2289fb80354eaa8ae63dd5cc59bcf03c5da7e6e975b1a97257aa7f1337",
"ac4d6400c71b0575a1776271f3ee67aaa8cf6105a37d13232dff9148eaf4eee1",
"4325f42d1665be7bedf68e4f87cbd5c4486dbd4b0305ee2f17f795d65cedd59b",
"4af3e9d6804cc87dc1bf1ea9f25de2a15f6... | 1 |
pubchem:720700 | Cc1ccc(NC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c(Cl)c1 | 9dd80226280321eb39c34f5a6f5afefa16559e46fbeddae72dbe4091d7f5afb7 | [
"CC(O)[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1",
"CCCS(=O)(=O)NC(=O)C1(C)CCN(C(=O)c2cccc(C(F)(F)F)c2)C1",
"COc1ccc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc1OC",
"O=C(NCCCN1CCCC1)c1cc2c(Cl)nc3ccccc3c2s1",
"O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1Cl",
"Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1",
"CC(... | [
"8152e026a83a9f8b0398beb5790d89b31cf16befe9e2336220abac389f330526",
"4abd0eaedeb45ca0223cd571f9cb74265d722fc8b4c4e7aa33fda90ea0661abe",
"06d4cf87406f6d4198c6dfc908292952c5b0e5e56f820da513852ba306f79753",
"1977cfe1125874522f6fcadfeb60d96de197552e5658c8211cf27de2ca668f0e",
"41c96b1d6590363442ed9ddcedcd013cdb8... | 1 |
pubchem:720700 | CC(C)(C)NCc1ccccc1OCc1cccs1 | f3faa43bfb4d0638437106ab0463bccf447d59b1519e0f36c5234d97a67e0716 | [
"CC(O)[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1",
"CCCS(=O)(=O)NC(=O)C1(C)CCN(C(=O)c2cccc(C(F)(F)F)c2)C1",
"COc1ccc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc1OC",
"O=C(NCCCN1CCCC1)c1cc2c(Cl)nc3ccccc3c2s1",
"O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1Cl",
"Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1",
"CC(... | [
"8152e026a83a9f8b0398beb5790d89b31cf16befe9e2336220abac389f330526",
"4abd0eaedeb45ca0223cd571f9cb74265d722fc8b4c4e7aa33fda90ea0661abe",
"06d4cf87406f6d4198c6dfc908292952c5b0e5e56f820da513852ba306f79753",
"1977cfe1125874522f6fcadfeb60d96de197552e5658c8211cf27de2ca668f0e",
"41c96b1d6590363442ed9ddcedcd013cdb8... | 1 |
pubchem:720700 | CC(C)(C)NCc1ccccc1OCc1cccs1 | f3faa43bfb4d0638437106ab0463bccf447d59b1519e0f36c5234d97a67e0716 | [
"C/C(=N\\NC(=S)NC(C)C)c1ccc(C(C)(C)C)cc1",
"Cc1cccc(Oc2ccccc2NC(=O)CSCC(=O)Nc2cc(C)on2)c1",
"Cc1cc(C)cc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1",
"CCC(c1nnnn1-c1ccc2c(c1)OCCO2)N1CCc2ccccc2C1",
"CCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1",
"CN(C)CCCNc1nc2cc(-c3ccc4c(ccn4C)c3)sc2c(=O)n1C",
"CC... | [
"d64ecebb3286f6e011b8ce62b831a2a485026de8c60c4be3c2ec0b9f24449884",
"a21de9afe7d1f8c1f949ca9915d77c4e1f85a87b379efba88d62cdd341a33384",
"e2563ca093e273040ead2d6f056a5548f110f9623df2e29acad40b9d76f7ba51",
"6420298cc522f199ee1ae9aca9e91494aa273de95ba0f1e8f4c66370153c5d88",
"04dfeb8213aa342b48f8a66f21a92ec2678... | 1 |
pubchem:720700 | CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Cl)cc4Cl)CC3)nc21 | 0e5f14e60ae09052dfc2bc9716c32b700058fa46aaa3c1a9591b17ed32096878 | [
"C/C(=N\\NC(=S)NC(C)C)c1ccc(C(C)(C)C)cc1",
"Cc1cccc(Oc2ccccc2NC(=O)CSCC(=O)Nc2cc(C)on2)c1",
"Cc1cc(C)cc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1",
"CCC(c1nnnn1-c1ccc2c(c1)OCCO2)N1CCc2ccccc2C1",
"CCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1",
"CN(C)CCCNc1nc2cc(-c3ccc4c(ccn4C)c3)sc2c(=O)n1C",
"CC... | [
"d64ecebb3286f6e011b8ce62b831a2a485026de8c60c4be3c2ec0b9f24449884",
"a21de9afe7d1f8c1f949ca9915d77c4e1f85a87b379efba88d62cdd341a33384",
"e2563ca093e273040ead2d6f056a5548f110f9623df2e29acad40b9d76f7ba51",
"6420298cc522f199ee1ae9aca9e91494aa273de95ba0f1e8f4c66370153c5d88",
"04dfeb8213aa342b48f8a66f21a92ec2678... | 1 |
pubchem:720700 | CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Cl)cc4Cl)CC3)nc21 | 0e5f14e60ae09052dfc2bc9716c32b700058fa46aaa3c1a9591b17ed32096878 | [
"Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1C",
"Cc1ccc2cc(CN(CC(C)C)C(=O)C3CCCO3)c(=O)[nH]c2c1",
"Cc1ccc2ccc[n+](Cc3ccccc3)c2c1",
"Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(F)cc1",
"Cc1ccc(NC(=O)Nc2ccccc2)cc1[N+](=O)[O-]",
"Cc1nonc1C(=O)N/N=C/c1ccccc1",
"CCCCNC(=O)c1sc(=S)n(-c2ccccc2OC)c1N"
] | [
"e471baacb463b44e3e5f09c37d208cd86c3bbaaa7932533c1911d8141ceadff6",
"669b2c651ed2da2a2b2337fdcecb3113833448bd726c343abde8e4f071f1663a",
"92e2c74e4f7c6c180673ef76e9337d1030d671e3fee46730605e3117ce1a3ef1",
"d10946ddb222d6a2c57e30a0094895a1a190754ccbd00b711c63f0779550e435",
"69efcc68158a06340711642502513c91420... | 1 |
pubchem:720700 | CCOc1ccc(NC(=O)C(C)NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 | faa2d26ff7b9a2e1396266855dcc775cd0435666033eec0f4e7b98854c952985 | [
"Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1C",
"Cc1ccc2cc(CN(CC(C)C)C(=O)C3CCCO3)c(=O)[nH]c2c1",
"Cc1ccc2ccc[n+](Cc3ccccc3)c2c1",
"Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(F)cc1",
"Cc1ccc(NC(=O)Nc2ccccc2)cc1[N+](=O)[O-]",
"Cc1nonc1C(=O)N/N=C/c1ccccc1",
"CCCCNC(=O)c1sc(=S)n(-c2ccccc2OC)c1N"
] | [
"e471baacb463b44e3e5f09c37d208cd86c3bbaaa7932533c1911d8141ceadff6",
"669b2c651ed2da2a2b2337fdcecb3113833448bd726c343abde8e4f071f1663a",
"92e2c74e4f7c6c180673ef76e9337d1030d671e3fee46730605e3117ce1a3ef1",
"d10946ddb222d6a2c57e30a0094895a1a190754ccbd00b711c63f0779550e435",
"69efcc68158a06340711642502513c91420... | 1 |
pubchem:720700 | CCOc1ccc(NC(=O)C(C)NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 | faa2d26ff7b9a2e1396266855dcc775cd0435666033eec0f4e7b98854c952985 | [
"Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1",
"COc1cccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)c1",
"CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1",
"Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1F",
"O=C(CN1CC(c2ccccc2)CC1=O)OCc1cccc(Br)c1",
"CCN(CC)CCCN(C(=O)Cn1nnc(-c... | [
"e1a87c6507dcfe16977068ebb5de0f095aed44a09fc51c83d7a95347b3d4f7da",
"62080f79434e731885d70a19cf7ba6a340dc7599cee24ce2dd41b5fbc32e7b14",
"56d6267d4c4c75619f57d2af58757b5f88c017a8dabbc6f9c5f6afb3e108dcba",
"74820624e5f209660eade689fbbb24ee5af72b34928dbcc71174703be703ea1b",
"442e8ba825c46145947723a3aa4422c0607... | 1 |
pubchem:720700 | CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(O)c2)CC1 | 502454f39d8f046797d88cc8325bab087a921f74dc42ee80def8c23618f4f48e | [
"Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1",
"COc1cccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)c1",
"CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1",
"Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1F",
"O=C(CN1CC(c2ccccc2)CC1=O)OCc1cccc(Br)c1",
"CCN(CC)CCCN(C(=O)Cn1nnc(-c... | [
"e1a87c6507dcfe16977068ebb5de0f095aed44a09fc51c83d7a95347b3d4f7da",
"62080f79434e731885d70a19cf7ba6a340dc7599cee24ce2dd41b5fbc32e7b14",
"56d6267d4c4c75619f57d2af58757b5f88c017a8dabbc6f9c5f6afb3e108dcba",
"74820624e5f209660eade689fbbb24ee5af72b34928dbcc71174703be703ea1b",
"442e8ba825c46145947723a3aa4422c0607... | 1 |
pubchem:720700 | CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(O)c2)CC1 | 502454f39d8f046797d88cc8325bab087a921f74dc42ee80def8c23618f4f48e | [
"COc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)o1",
"O=C(COC(=O)c1sc2ccccc2c1Cl)NCC1CCCCC1",
"COc1ccc(C2=NN(C(=O)c3cccnc3)C(c3ccccc3)C2)cc1",
"COC(=O)c1ccc(NC(=O)COC(=O)C2CCC2)cc1",
"C=C1[C@@H](C)CN[C@@H]1CCO",
"Cc1ccc(C(=O)N=C(Cc2cccs2)C(=O)NCCCN2CCOCC2)cc1",
"CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc... | [
"547174c5075bbcf81aba980dd9272e29c7690c06417cb59587d8171fe3da21ec",
"eba67c16ae4cac7d991850df2ec5a68590f690fdc3b09cc72de8e5b17ada8b08",
"171101642a52c03d922b405ffddf4b28d9aa28406ed7097115e90544e4b149f6",
"05913f2e2ae9adc71bb79f0cc64dd0943b4a6313519d36926cffa8ed5842f187",
"a139eb9faab63ffbb0f164358924f2267a0... | 1 |
pubchem:720700 | CCc1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 | cd77154b72947949326b21f2771020889a20a2559abac6f0af82d82d82dd7e3e | [
"COc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)o1",
"O=C(COC(=O)c1sc2ccccc2c1Cl)NCC1CCCCC1",
"COc1ccc(C2=NN(C(=O)c3cccnc3)C(c3ccccc3)C2)cc1",
"COC(=O)c1ccc(NC(=O)COC(=O)C2CCC2)cc1",
"C=C1[C@@H](C)CN[C@@H]1CCO",
"Cc1ccc(C(=O)N=C(Cc2cccs2)C(=O)NCCCN2CCOCC2)cc1",
"CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc... | [
"547174c5075bbcf81aba980dd9272e29c7690c06417cb59587d8171fe3da21ec",
"eba67c16ae4cac7d991850df2ec5a68590f690fdc3b09cc72de8e5b17ada8b08",
"171101642a52c03d922b405ffddf4b28d9aa28406ed7097115e90544e4b149f6",
"05913f2e2ae9adc71bb79f0cc64dd0943b4a6313519d36926cffa8ed5842f187",
"a139eb9faab63ffbb0f164358924f2267a0... | 1 |
pubchem:720700 | CCc1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 | cd77154b72947949326b21f2771020889a20a2559abac6f0af82d82d82dd7e3e | [
"COc1cccc(NC(=O)CCP(C)(=O)O)c1",
"Cc1cc(C(=O)N/N=C/c2ccc(Br)o2)[nH]n1",
"O=C1OCCN1C(=O)C1[C@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1",
"N#CC1C(=N)NC(=S)C(C(N)=O)C1c1ccc(Cl)cc1Cl",
"CC(C)(C)NC(=S)NNC(=O)c1ccccc1Cl",
"O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1",
"CC1(C)CC2CC(C)(CN2C(=O)C2... | [
"82050659d042ce929f8075603735db8b81e8670294f818cd81158d5b66d51b3b",
"8c36b5d7159a135b367b84791355ac8a2dc573ab5ddf74c6952cd695be040515",
"b716d266efaaa8ea63fe1086903b8c9883612582c37dd787d2ccc5fa10e6f163",
"bce4b7b77037006a816fbeeea25677755682558f2a2bda82ab6ae138ef53873a",
"5a657eaff9813a48d9f60ad92a01e37bdc0... | 1 |
pubchem:720700 | CC(C)CC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cn1 | 2480a423ffc275a6531725af410dcc4bc55733925ef587de5f692dee0da449c4 | [
"COc1cccc(NC(=O)CCP(C)(=O)O)c1",
"Cc1cc(C(=O)N/N=C/c2ccc(Br)o2)[nH]n1",
"O=C1OCCN1C(=O)C1[C@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1",
"N#CC1C(=N)NC(=S)C(C(N)=O)C1c1ccc(Cl)cc1Cl",
"CC(C)(C)NC(=S)NNC(=O)c1ccccc1Cl",
"O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1",
"CC1(C)CC2CC(C)(CN2C(=O)C2... | [
"82050659d042ce929f8075603735db8b81e8670294f818cd81158d5b66d51b3b",
"8c36b5d7159a135b367b84791355ac8a2dc573ab5ddf74c6952cd695be040515",
"b716d266efaaa8ea63fe1086903b8c9883612582c37dd787d2ccc5fa10e6f163",
"bce4b7b77037006a816fbeeea25677755682558f2a2bda82ab6ae138ef53873a",
"5a657eaff9813a48d9f60ad92a01e37bdc0... | 1 |
pubchem:720700 | CC(C)CC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cn1 | 2480a423ffc275a6531725af410dcc4bc55733925ef587de5f692dee0da449c4 | [
"CC(C)CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCC1CCCO1",
"Cc1c[nH]c(N=Nc2ccccc2)n1",
"CCOC(=O)C(C=Nc1ccccc1C(F)(F)F)Sc1ncc(C(F)(F)F)cc1Cl",
"COc1ccc(CCNC(C)=O)cc1",
"CC(Nc1c([N+](=O)[O-])c(=O)oc2ccccc12)C(Cl)c1ccccc1",
"CC1CC(CC(=O)Nc2nc(-c3ccccc3)cs2)C(=O)O1",
"CCc1ccc(S(=O)(=O)Nc2nccs2)cc1"
] | [
"89df886b0ed521346f4e0a56f007eec33e6ef6970756a5209428592c159b5800",
"5620a2ce3a5a76ae1a751067110452bde617543dee7fa46255ca449b8992bb58",
"ba3dd8021ea3976b9c86886336eadf5d5b6ce452031bdba2100023e5eb4a0330",
"43203608ce202baf0b61fee5b4fb8245300f608b0e3e9b06d7bc47d7e8863231",
"5e7f148b7b5131b2cf7aae8103172d377fb... | 1 |
pubchem:720700 | CN(CC(=O)Nc1ccccc1Cl)C(=O)COc1cccc2c1OC(C)(C)C2 | c5052d9b5dcdc2a4c845f7da58dce11cc95f321a7c56e8166631ffa0f5c10d87 | [
"CC(C)CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCC1CCCO1",
"Cc1c[nH]c(N=Nc2ccccc2)n1",
"CCOC(=O)C(C=Nc1ccccc1C(F)(F)F)Sc1ncc(C(F)(F)F)cc1Cl",
"COc1ccc(CCNC(C)=O)cc1",
"CC(Nc1c([N+](=O)[O-])c(=O)oc2ccccc12)C(Cl)c1ccccc1",
"CC1CC(CC(=O)Nc2nc(-c3ccccc3)cs2)C(=O)O1",
"CCc1ccc(S(=O)(=O)Nc2nccs2)cc1"
] | [
"89df886b0ed521346f4e0a56f007eec33e6ef6970756a5209428592c159b5800",
"5620a2ce3a5a76ae1a751067110452bde617543dee7fa46255ca449b8992bb58",
"ba3dd8021ea3976b9c86886336eadf5d5b6ce452031bdba2100023e5eb4a0330",
"43203608ce202baf0b61fee5b4fb8245300f608b0e3e9b06d7bc47d7e8863231",
"5e7f148b7b5131b2cf7aae8103172d377fb... | 1 |
pubchem:720700 | CN(CC(=O)Nc1ccccc1Cl)C(=O)COc1cccc2c1OC(C)(C)C2 | c5052d9b5dcdc2a4c845f7da58dce11cc95f321a7c56e8166631ffa0f5c10d87 | [
"COc1ccc(C2C(C(=O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)cc1OC",
"O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1ccc(Cl)c(Cl)c1",
"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccon1",
"CCCCc1c(-c2ccccc2OC)ncn1Cc1cccc(F)c1F",
"COc1ccccc1N1CCN(C(=O)C(=O)c2cccc([N+](=O)[O-])c2)CC1",
"O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)c(Cl)c1)C1CC1",
"CCOc1ccc(OC... | [
"022a331e507dcad3396b49f2309b115a701cdd4e679cf507b68f58953d522336",
"3ad21c3dc3eb792ca97c5634f9c5b79a09860c3a6b5215ea4a8c6902a92b40ca",
"7ba1d4824f9b8781da795516130111e59072335c02e8b26b85cb4f8f77bd5076",
"1b67487ca63c31fb8067ee33e2fd4d82018ad1ee581c205340ce719c72f30378",
"398dae8389411aab8917cf878fd0e5a201a... | 1 |
pubchem:720700 | COc1cccc(Nc2nc(C(N)Cc3ccc(Cl)cc3)cs2)n1 | df4cc2a9cd9b4507f403bbfe09dd467c8b6e4682b8f737a0ff8028ae6cc9f8ca | [
"COc1ccc(C2C(C(=O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)cc1OC",
"O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1ccc(Cl)c(Cl)c1",
"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccon1",
"CCCCc1c(-c2ccccc2OC)ncn1Cc1cccc(F)c1F",
"COc1ccccc1N1CCN(C(=O)C(=O)c2cccc([N+](=O)[O-])c2)CC1",
"O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)c(Cl)c1)C1CC1",
"CCOc1ccc(OC... | [
"022a331e507dcad3396b49f2309b115a701cdd4e679cf507b68f58953d522336",
"3ad21c3dc3eb792ca97c5634f9c5b79a09860c3a6b5215ea4a8c6902a92b40ca",
"7ba1d4824f9b8781da795516130111e59072335c02e8b26b85cb4f8f77bd5076",
"1b67487ca63c31fb8067ee33e2fd4d82018ad1ee581c205340ce719c72f30378",
"398dae8389411aab8917cf878fd0e5a201a... | 1 |
pubchem:720700 | COc1cccc(Nc2nc(C(N)Cc3ccc(Cl)cc3)cs2)n1 | df4cc2a9cd9b4507f403bbfe09dd467c8b6e4682b8f737a0ff8028ae6cc9f8ca | [
"CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2",
"O=C1CCCN1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1",
"Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1",
"COc1ccc(OC)c(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1",
"CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)C1CCS(=O)(=O)C1",
"COc1ccc(N2C(=NC(=O)CC3CCCCC3)SC3CS(=O)(=O)CC32)cc... | [
"c3671bf7d2519c67cf8d66afc2c705b4519d89383fd7313cd5cf9aeec5a144dc",
"72fcb50104903f50281f1938d0198590a7db04b0c9e15d179b82bb763b1684b5",
"323705a1ebe448ef02551a56b66c9b61f78ccf64defc289d5f3dce727a5c0c50",
"8dfa3e422b5be853926147c1330c838f59d567332eca05b945b7b598f48ce718",
"e9a7d4cf34c0fc03b3b276f898623948a78... | 1 |
pubchem:720700 | Cc1cccc(C2(c3cccc(C)c3)OC(=O)c3ccccc32)c1 | 736915a8cd856c050ed64ad03ba1b848e98c460de9a541fc846b6c6d22142a1f | [
"CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2",
"O=C1CCCN1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1",
"Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1",
"COc1ccc(OC)c(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1",
"CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)C1CCS(=O)(=O)C1",
"COc1ccc(N2C(=NC(=O)CC3CCCCC3)SC3CS(=O)(=O)CC32)cc... | [
"c3671bf7d2519c67cf8d66afc2c705b4519d89383fd7313cd5cf9aeec5a144dc",
"72fcb50104903f50281f1938d0198590a7db04b0c9e15d179b82bb763b1684b5",
"323705a1ebe448ef02551a56b66c9b61f78ccf64defc289d5f3dce727a5c0c50",
"8dfa3e422b5be853926147c1330c838f59d567332eca05b945b7b598f48ce718",
"e9a7d4cf34c0fc03b3b276f898623948a78... | 1 |
pubchem:720700 | Cc1cccc(C2(c3cccc(C)c3)OC(=O)c3ccccc32)c1 | 736915a8cd856c050ed64ad03ba1b848e98c460de9a541fc846b6c6d22142a1f | [
"Cc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(C)n1C(C)C",
"Oc1ccccc1C(=S)N1CCN(C(=S)c2ccccc2O)CC1",
"CCOC(=O)Cc1csc(NC(=O)c2cccc([N+](=O)[O-])c2)n1",
"Cc1ccccc1N1CCN(C2CCCN(C(=O)CCC(F)(F)F)C2)CC1",
"CN(CC1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1ccc2[nH]cnc2c1",
"Cc1ccc(NC(=O)CNC(=O)c2cccc(Cl)c2)nc1",
"CC(Oc1cccc(Cl)c1)c1cc... | [
"8a688aca8b5fdc460d5c170fc1951a569060d6771cacbf43e1220483f58c4a8c",
"a41213e4338056feb5f54ae044b9fbd2772770a8cb01c041332bfe4b1e2564df",
"aaf99a720dbe428b4146306734ea797ddc939394b6f05db265f4be7ad876d912",
"b19bd8d3361974eeaef3e06bdfeb57ed7ece28e266d47c9c9ecdf5f40fd31854",
"2b6ddb33a56a75f2047e840079739b4fda9... | 1 |
pubchem:720700 | CC(C)c1ccccc1NC(=O)Nc1ccc2c(c1)OCO2 | 1c1270dc9515886d75dd27a180045761788521f9062f039ce881ccd7ce6f07c6 | [
"Cc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(C)n1C(C)C",
"Oc1ccccc1C(=S)N1CCN(C(=S)c2ccccc2O)CC1",
"CCOC(=O)Cc1csc(NC(=O)c2cccc([N+](=O)[O-])c2)n1",
"Cc1ccccc1N1CCN(C2CCCN(C(=O)CCC(F)(F)F)C2)CC1",
"CN(CC1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1ccc2[nH]cnc2c1",
"Cc1ccc(NC(=O)CNC(=O)c2cccc(Cl)c2)nc1",
"CC(Oc1cccc(Cl)c1)c1cc... | [
"8a688aca8b5fdc460d5c170fc1951a569060d6771cacbf43e1220483f58c4a8c",
"a41213e4338056feb5f54ae044b9fbd2772770a8cb01c041332bfe4b1e2564df",
"aaf99a720dbe428b4146306734ea797ddc939394b6f05db265f4be7ad876d912",
"b19bd8d3361974eeaef3e06bdfeb57ed7ece28e266d47c9c9ecdf5f40fd31854",
"2b6ddb33a56a75f2047e840079739b4fda9... | 1 |
pubchem:720700 | CC(C)c1ccccc1NC(=O)Nc1ccc2c(c1)OCO2 | 1c1270dc9515886d75dd27a180045761788521f9062f039ce881ccd7ce6f07c6 | [
"CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccn4)CC3)nnc12",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccccc1",
"Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccco2)cc1",
"O=c1ccc(NS(=O)(=O)c2ccccc2)cn1Cc1ccc(Cl)c(Cl)c1",
"COc1ccc2cc(C(=O)N3CCN(c4ccccc4F)CC3)[nH]c2c1",
"CCCCNS(=O)(=O)c1ccc(NC(=O)C2CCC... | [
"b6119d5e8506b8bf0bf06c95dfa3b6e1f2dffd39b824f4c7ac9a345901fed917",
"e932e479e77f5a2abe97a2c234fe0367619da9dad66595b94d101befdd100087",
"6572fe405330241dc4ce1f9ec6f39b09fb67f74142169886aa5a90eb36ec4cdd",
"839867bfc1705592b91044cd48e0a177d161ea19a36b69ad9c5b3db691af4f86",
"c367abe7cc06af92108c449688a62a5c3da... | 1 |
pubchem:720700 | CSc1cccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)c1 | 0f70fd1771f5d66b09e6bc3eb60bdeaa66afa51291f2f76cc9fbefc2ed9a8dad | [
"CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccn4)CC3)nnc12",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccccc1",
"Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccco2)cc1",
"O=c1ccc(NS(=O)(=O)c2ccccc2)cn1Cc1ccc(Cl)c(Cl)c1",
"COc1ccc2cc(C(=O)N3CCN(c4ccccc4F)CC3)[nH]c2c1",
"CCCCNS(=O)(=O)c1ccc(NC(=O)C2CCC... | [
"b6119d5e8506b8bf0bf06c95dfa3b6e1f2dffd39b824f4c7ac9a345901fed917",
"e932e479e77f5a2abe97a2c234fe0367619da9dad66595b94d101befdd100087",
"6572fe405330241dc4ce1f9ec6f39b09fb67f74142169886aa5a90eb36ec4cdd",
"839867bfc1705592b91044cd48e0a177d161ea19a36b69ad9c5b3db691af4f86",
"c367abe7cc06af92108c449688a62a5c3da... | 1 |
pubchem:720700 | CSc1cccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)c1 | 0f70fd1771f5d66b09e6bc3eb60bdeaa66afa51291f2f76cc9fbefc2ed9a8dad | [
"COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1Cl",
"Cc1cccc(NC(=O)C(CC(C)C)NC(=O)C2Cc3ccccc3CN2)c1",
"Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2Cc1ccccc1Cl",
"O=c1oc2ccccc2c(Nc2ccccc2O)c1[N+](=O)[O-]",
"Cc1nc2ccccc2n1-c1ccccc1",
"CCC1CSC(=Nc2ccc(C(=O)/C=C/c3cccc(C)c3)cc2)N1",
"O=C(Nc1ccc(Cl)cc1C(F)(F)F)... | [
"aa4e0282893f8709b6ee440ce4ffc1cd83738fb0d6580214e33e061098f15066",
"80e6806743ff2838145aa875e042345fbb8bc9ba7224ff5aeced9eff7f6c396e",
"0a3cfd41f252dd6bce2958f31a549ee8b6a2f1ec441eafd4911b2d1a486a7e2b",
"7198bf3ccf45f3bcbde7e5e66bd87729d911aba3bdbc4ff18be5b9ef727eb128",
"b1572dac18696e8e9ee4ba649faa6c37785... | 1 |
pubchem:720700 | COc1ccc(C(=O)C2CCCN(C(=O)CSC)C2)cc1OC | 509dce3e06e6217bce310a139ae236bc1c7bc82c6c9b0664f0cf626bbff55cee | [
"COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1Cl",
"Cc1cccc(NC(=O)C(CC(C)C)NC(=O)C2Cc3ccccc3CN2)c1",
"Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2Cc1ccccc1Cl",
"O=c1oc2ccccc2c(Nc2ccccc2O)c1[N+](=O)[O-]",
"Cc1nc2ccccc2n1-c1ccccc1",
"CCC1CSC(=Nc2ccc(C(=O)/C=C/c3cccc(C)c3)cc2)N1",
"O=C(Nc1ccc(Cl)cc1C(F)(F)F)... | [
"aa4e0282893f8709b6ee440ce4ffc1cd83738fb0d6580214e33e061098f15066",
"80e6806743ff2838145aa875e042345fbb8bc9ba7224ff5aeced9eff7f6c396e",
"0a3cfd41f252dd6bce2958f31a549ee8b6a2f1ec441eafd4911b2d1a486a7e2b",
"7198bf3ccf45f3bcbde7e5e66bd87729d911aba3bdbc4ff18be5b9ef727eb128",
"b1572dac18696e8e9ee4ba649faa6c37785... | 1 |
pubchem:720700 | COc1ccc(C(=O)C2CCCN(C(=O)CSC)C2)cc1OC | 509dce3e06e6217bce310a139ae236bc1c7bc82c6c9b0664f0cf626bbff55cee | [
"O=S1(=O)[C@H]2C[C@@H]3CC[C@]2(CN1Cc1cccc(F)c1)O3",
"Nc1nnc(C=Cc2ccccc2)s1",
"CN(CCOc1ccc(Cl)cc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O",
"COC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)cc1",
"CC1CCCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)C1",
"COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc(Br)c(OC)c(OC)c1",
"NNC(=O)c1c... | [
"a548e7651d724e7ae1bcb0c2a0249f561554c14386a70e02fa80bef8e6079999",
"8644c06c86c6f62fff518e64ea54397ac82fba07565f9ec39da0e3ff529cd381",
"0cf9361993ce3f23af88a233666a83592dff85011d073c5d0a021e0907e6bf05",
"f61c825b67b12e17410d1c78cb075d119f4bf8a42ac7758b14f923646dd558e2",
"71beb73d12317776f04b2a12ff8cf45f14f... | 1 |
pubchem:720700 | CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 2bd71a80d5e1a7b00a705281ffc305a3dc0c5529f212769b9e17138d1398372a | [
"O=S1(=O)[C@H]2C[C@@H]3CC[C@]2(CN1Cc1cccc(F)c1)O3",
"Nc1nnc(C=Cc2ccccc2)s1",
"CN(CCOc1ccc(Cl)cc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O",
"COC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)cc1",
"CC1CCCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)C1",
"COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc(Br)c(OC)c(OC)c1",
"NNC(=O)c1c... | [
"a548e7651d724e7ae1bcb0c2a0249f561554c14386a70e02fa80bef8e6079999",
"8644c06c86c6f62fff518e64ea54397ac82fba07565f9ec39da0e3ff529cd381",
"0cf9361993ce3f23af88a233666a83592dff85011d073c5d0a021e0907e6bf05",
"f61c825b67b12e17410d1c78cb075d119f4bf8a42ac7758b14f923646dd558e2",
"71beb73d12317776f04b2a12ff8cf45f14f... | 1 |
pubchem:720700 | CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 2bd71a80d5e1a7b00a705281ffc305a3dc0c5529f212769b9e17138d1398372a | [
"Cc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(F)cc3)c2c1",
"CC(C)c1ccc(NC(=S)N2CCCC(c3ccc(F)cc3)=N2)cc1",
"Cc1ccc(-n2ncc3c(SCC(=O)NNC(=O)C(C)C)ncnc32)cc1",
"O=C(NCc1cccc(F)c1)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1",
"Cc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1",
"Nc1ccc(N2CCN(CCCCn3c(O)c4n(c3=O)CCC4)CC2)cc1",
"O=C(... | [
"48099be051aca9d8e95f4e6960c0cdb0ee023633719559dbfbc1e94407f2c60a",
"1bcbc5b0786f94462d624c69c37257ba6d24233769cc6577b1ceb4186c749931",
"8f59aa4b6a58ecd294389a18393969a86316e83b4f249df7907ec24bf79d9f44",
"afda5804e3026716505d0f49802476df35722d91c6486677b4e60e590955d8e5",
"9928a16d345200c69accb91eebab4994482... | 1 |
pubchem:720700 | C=CCCC(Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1 | 0bb73ee6047ef2a01927a5c1f9a431be713bbbe3193f63c8dd45b1bdaebd745d | [
"Cc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(F)cc3)c2c1",
"CC(C)c1ccc(NC(=S)N2CCCC(c3ccc(F)cc3)=N2)cc1",
"Cc1ccc(-n2ncc3c(SCC(=O)NNC(=O)C(C)C)ncnc32)cc1",
"O=C(NCc1cccc(F)c1)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1",
"Cc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1",
"Nc1ccc(N2CCN(CCCCn3c(O)c4n(c3=O)CCC4)CC2)cc1",
"O=C(... | [
"48099be051aca9d8e95f4e6960c0cdb0ee023633719559dbfbc1e94407f2c60a",
"1bcbc5b0786f94462d624c69c37257ba6d24233769cc6577b1ceb4186c749931",
"8f59aa4b6a58ecd294389a18393969a86316e83b4f249df7907ec24bf79d9f44",
"afda5804e3026716505d0f49802476df35722d91c6486677b4e60e590955d8e5",
"9928a16d345200c69accb91eebab4994482... | 1 |
pubchem:720700 | C=CCCC(Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1 | 0bb73ee6047ef2a01927a5c1f9a431be713bbbe3193f63c8dd45b1bdaebd745d | [
"O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)N1CCCCC1",
"CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(C)cc1",
"NC(=O)NCc1ccc(F)cc1",
"COc1cnc(-c2ccccn2)nc1Sc1ccc(F)cc1",
"COc1ccc(C(=O)NN=Cc2ccccn2)cc1",
"Cc1ccc(OC(C)c2nnc(N)s2)cc1Cl",
"O=C(Nc1ccccc1)Oc1ccc[nH]c1=O"
] | [
"430b0a132953a610ae10235db5a7454910a411cdd08389b1fa478f49774ccdac",
"6e4788622d205a5a736b403c4f7415720eb8b23186878f77171ee7a2ee5abe41",
"bb23cd64963b2aff56c75bd3ded58aae6906b4be4822ab02ade6cb0cb1c43e56",
"407072bc2dc55097bdfd233fb0cae076830744709b2b2bf6b7ede322241a2fcc",
"e9c57aa1c2a80c832590d72f368346fe350... | 1 |
pubchem:720700 | Cc1ccccc1N=C1CC(=NS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O | eea25f3df23cd69e353651d4b41427cdf10ae957df74776c6f208cc7b96760b0 | [
"O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)N1CCCCC1",
"CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(C)cc1",
"NC(=O)NCc1ccc(F)cc1",
"COc1cnc(-c2ccccn2)nc1Sc1ccc(F)cc1",
"COc1ccc(C(=O)NN=Cc2ccccn2)cc1",
"Cc1ccc(OC(C)c2nnc(N)s2)cc1Cl",
"O=C(Nc1ccccc1)Oc1ccc[nH]c1=O"
] | [
"430b0a132953a610ae10235db5a7454910a411cdd08389b1fa478f49774ccdac",
"6e4788622d205a5a736b403c4f7415720eb8b23186878f77171ee7a2ee5abe41",
"bb23cd64963b2aff56c75bd3ded58aae6906b4be4822ab02ade6cb0cb1c43e56",
"407072bc2dc55097bdfd233fb0cae076830744709b2b2bf6b7ede322241a2fcc",
"e9c57aa1c2a80c832590d72f368346fe350... | 1 |
pubchem:720700 | Cc1ccccc1N=C1CC(=NS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O | eea25f3df23cd69e353651d4b41427cdf10ae957df74776c6f208cc7b96760b0 | [
"CCCCCCN1CCS(=O)(=O)N(Cc2ccc(OC)cc2)C(C(=O)OC)C1",
"O=c1cc(-c2ccccc2)[nH]c2nc3ccccc3n12",
"Cc1nc(NC(=O)COC(=O)CCC(=O)c2cccs2)c(Cl)cc1Cl",
"CCCN1C2CCCC1CC(NC(=S)Nc1cc(C)ccc1C)C2",
"CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1",
"O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCc2ccccc21",
"COc1ccc(NC(=O... | [
"d1777d74e1c9cf7e7b3834b86ccdc68488ef99c61c76a3d7805b6d4b3dddb804",
"8d95870cd7647e291760758b17a1eb270874ee5c1982d08d479bc97c7449a245",
"ec9c5e0411c15c96e11d98d81768a919bebe02d143b342ecf990ecf1ab523683",
"6c260433dc129fdb5d62814e6d9fd1d4987a159593486df1f5594501d2e1cf2b",
"34271fccb6426b26cbb1cd2fd873846dc85... | 1 |
pubchem:720700 | COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1cccnc1)CC2 | 50ea3bb0c3f4cfe1b41c359e66ede78d3a1f2a4b5a9f3259c40b6bbb77ab2db8 | [
"CCCCCCN1CCS(=O)(=O)N(Cc2ccc(OC)cc2)C(C(=O)OC)C1",
"O=c1cc(-c2ccccc2)[nH]c2nc3ccccc3n12",
"Cc1nc(NC(=O)COC(=O)CCC(=O)c2cccs2)c(Cl)cc1Cl",
"CCCN1C2CCCC1CC(NC(=S)Nc1cc(C)ccc1C)C2",
"CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1",
"O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCc2ccccc21",
"COc1ccc(NC(=O... | [
"d1777d74e1c9cf7e7b3834b86ccdc68488ef99c61c76a3d7805b6d4b3dddb804",
"8d95870cd7647e291760758b17a1eb270874ee5c1982d08d479bc97c7449a245",
"ec9c5e0411c15c96e11d98d81768a919bebe02d143b342ecf990ecf1ab523683",
"6c260433dc129fdb5d62814e6d9fd1d4987a159593486df1f5594501d2e1cf2b",
"34271fccb6426b26cbb1cd2fd873846dc85... | 1 |
pubchem:720700 | COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1cccnc1)CC2 | 50ea3bb0c3f4cfe1b41c359e66ede78d3a1f2a4b5a9f3259c40b6bbb77ab2db8 | [
"CC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1",
"COc1cccc(CNC(=O)c2ccc(N=C3NC4CS(=O)(=O)CC4S3)cc2)c1",
"CN(Cc1ccccc1)C(=O)COC(=O)C1=NNC(=O)CC1",
"CCOC(=O)C1CCN(Cc2nnc(-c3ccccc3C)o2)CC1",
"CCOC(=O)c1c(C)nc(C(Cl)(Cl)Cl)nc1N",
"C[C@H]1[C@@H](c2ccccc2)Oc2c(Cl)cccc2S(=O)(=O)N1C",
"CC(Oc1ccc(Cl)cc1C... | [
"37aad0cfa78e3a54b8a654ab6e54a221579b824dffbd4c164fd9204fa08f7c0b",
"d1d0204547d934568761ce2060a5f59a93560759641e17bb8faf2aaff515d797",
"3bb923eba933c0399da920222fa296053dbe475b9ae3714b319701077d4683b9",
"36d5e8155a94b91eb1144ae3bcabca11afc4b7dbb074f718316b07914952db90",
"22899cdde4b3a276e90ca326371da2874f9... | 1 |
pubchem:720700 | CC1=C(C)CC(C(=O)NNC(=O)c2ccccc2)C(C(=O)O)C1 | e91aeeada6ff0607135e3a357fca8f25e2cbb22cfb9f6715e019561ac4367356 | [
"CC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1",
"COc1cccc(CNC(=O)c2ccc(N=C3NC4CS(=O)(=O)CC4S3)cc2)c1",
"CN(Cc1ccccc1)C(=O)COC(=O)C1=NNC(=O)CC1",
"CCOC(=O)C1CCN(Cc2nnc(-c3ccccc3C)o2)CC1",
"CCOC(=O)c1c(C)nc(C(Cl)(Cl)Cl)nc1N",
"C[C@H]1[C@@H](c2ccccc2)Oc2c(Cl)cccc2S(=O)(=O)N1C",
"CC(Oc1ccc(Cl)cc1C... | [
"37aad0cfa78e3a54b8a654ab6e54a221579b824dffbd4c164fd9204fa08f7c0b",
"d1d0204547d934568761ce2060a5f59a93560759641e17bb8faf2aaff515d797",
"3bb923eba933c0399da920222fa296053dbe475b9ae3714b319701077d4683b9",
"36d5e8155a94b91eb1144ae3bcabca11afc4b7dbb074f718316b07914952db90",
"22899cdde4b3a276e90ca326371da2874f9... | 1 |
pubchem:720700 | CC1=C(C)CC(C(=O)NNC(=O)c2ccccc2)C(C(=O)O)C1 | e91aeeada6ff0607135e3a357fca8f25e2cbb22cfb9f6715e019561ac4367356 | [
"COc1cc(C(c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc(OC)c1OC",
"O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1",
"Cc1ccc(-n2cccc2/C=C2\\C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1",
"Cc1ccc(C23OC(=O)C(C)(C)C2OC(=O)C3(C)C)cc1",
"CCCNC(=O)C1(C)CCCN(C(=O)C(c2ccccc2)c2ccccc2)C1",
"Cc1cccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2... | [
"b7bd69647c3e76fa73fceb653b514f3ece08a2c049364e64f7f0af9e9fce3c8b",
"0e0a5aa60fe331d995663e2d5ca5a8887c96be76189de99d33626f6a23a83328",
"ea01556553402cf75b583afbac21357b6bb230677b5892310d1d8a7edac5a301",
"62d9c469e53274f3adfb695b2b1d4b9affb67b6bc3be784faf743cb5d73a29a4",
"f0b3a8e34f7629e7da743d5a0f41848ea8a... | 1 |
pubchem:720700 | c1ccc(SCCN2CCN(c3ccccc3)CC2)cc1 | a7ef8300df507a571c491a7ea279444fd2fcb8ae7d4d4de01a5144d337c382b9 | [
"COc1cc(C(c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc(OC)c1OC",
"O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1",
"Cc1ccc(-n2cccc2/C=C2\\C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1",
"Cc1ccc(C23OC(=O)C(C)(C)C2OC(=O)C3(C)C)cc1",
"CCCNC(=O)C1(C)CCCN(C(=O)C(c2ccccc2)c2ccccc2)C1",
"Cc1cccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2... | [
"b7bd69647c3e76fa73fceb653b514f3ece08a2c049364e64f7f0af9e9fce3c8b",
"0e0a5aa60fe331d995663e2d5ca5a8887c96be76189de99d33626f6a23a83328",
"ea01556553402cf75b583afbac21357b6bb230677b5892310d1d8a7edac5a301",
"62d9c469e53274f3adfb695b2b1d4b9affb67b6bc3be784faf743cb5d73a29a4",
"f0b3a8e34f7629e7da743d5a0f41848ea8a... | 1 |
pubchem:720700 | c1ccc(SCCN2CCN(c3ccccc3)CC2)cc1 | a7ef8300df507a571c491a7ea279444fd2fcb8ae7d4d4de01a5144d337c382b9 | [
"Cc1cc(=O)[nH]c(NCc2ccc(Cl)cc2)n1",
"COC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc(C)c1C",
"CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1",
"CCCCCN(C(=O)CCC(=O)OCC(=O)c1cccc(OC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O",
"NS(=O)(=O)c1ccc(N=Nc2ccc(=O)[nH]c2O)cc1",
"Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)... | [
"60aefe271ce2154051205d63db1acbe93f75d50bbee9640d439cc9b62213cfaf",
"78dfde8ab75b1782481a985442347d9bb5f47313bce0a4d23cb8f03ab1c69916",
"5f1628984dc1a70e08d5a674e4eb8b34ca8ea63ce6106bf2fbbe95f92c5d7de5",
"0a63293f683e079a9b7bd70ea2ae8a7939bc3c519ca9fd91b7e79aa4a0100825",
"b24eb91c15b8f9cff7506de788327364d9a... | 1 |
pubchem:720700 | OC(COc1c(Cl)cc(Cl)cc1Cl)CN1CCCCC1 | 2040234b7fc8ee02807b22e5247948280c8a03b26744fb1608cfb57e881fac41 | [
"Cc1cc(=O)[nH]c(NCc2ccc(Cl)cc2)n1",
"COC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc(C)c1C",
"CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1",
"CCCCCN(C(=O)CCC(=O)OCC(=O)c1cccc(OC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O",
"NS(=O)(=O)c1ccc(N=Nc2ccc(=O)[nH]c2O)cc1",
"Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)... | [
"60aefe271ce2154051205d63db1acbe93f75d50bbee9640d439cc9b62213cfaf",
"78dfde8ab75b1782481a985442347d9bb5f47313bce0a4d23cb8f03ab1c69916",
"5f1628984dc1a70e08d5a674e4eb8b34ca8ea63ce6106bf2fbbe95f92c5d7de5",
"0a63293f683e079a9b7bd70ea2ae8a7939bc3c519ca9fd91b7e79aa4a0100825",
"b24eb91c15b8f9cff7506de788327364d9a... | 1 |
pubchem:720700 | OC(COc1c(Cl)cc(Cl)cc1Cl)CN1CCCCC1 | 2040234b7fc8ee02807b22e5247948280c8a03b26744fb1608cfb57e881fac41 | [
"O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCCC(c2ccccc2)C1",
"CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)CC1",
"O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12",
"Cc1cccc(C)c1NC(=O)C1(C)CSCC(=O)N1CC(C)C",
"CCS(=O)(=O)c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)c(Cl)c1Cl",
"Cc1cc(NC(=O)CSc2nnnn2C)n(-c2ccccc2)n1",
"Cc1cccc(Cn2ccc(-c3ccc... | [
"f885626e0400157dea340cb5a159c5022faf011e7970e59d2f1cfef1e0fed469",
"866e03ab3a69e5d8e6e525e566ac8c94b6553b38abef9d84176ea94ae3039848",
"e2169e71382fcd38dc82372b16bca94770f82df5416dfbc60cd6c40f1828dad5",
"02b1f811ac443fba84692aedd5946da8c06e33136326a4528e56b3551692b384",
"9f68f387822fb958b18f1c3e27b90a03386... | 1 |
pubchem:720700 | O=C1CC(=O)c2c(O)cc(O)c(O)c2C1=O | cbce8c4c317b1492091b5d37e06fbfa3291a54a63fe74b92717f54bd320846b3 | [
"O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCCC(c2ccccc2)C1",
"CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)CC1",
"O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12",
"Cc1cccc(C)c1NC(=O)C1(C)CSCC(=O)N1CC(C)C",
"CCS(=O)(=O)c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)c(Cl)c1Cl",
"Cc1cc(NC(=O)CSc2nnnn2C)n(-c2ccccc2)n1",
"Cc1cccc(Cn2ccc(-c3ccc... | [
"f885626e0400157dea340cb5a159c5022faf011e7970e59d2f1cfef1e0fed469",
"866e03ab3a69e5d8e6e525e566ac8c94b6553b38abef9d84176ea94ae3039848",
"e2169e71382fcd38dc82372b16bca94770f82df5416dfbc60cd6c40f1828dad5",
"02b1f811ac443fba84692aedd5946da8c06e33136326a4528e56b3551692b384",
"9f68f387822fb958b18f1c3e27b90a03386... | 1 |
pubchem:720700 | O=C1CC(=O)c2c(O)cc(O)c(O)c2C1=O | cbce8c4c317b1492091b5d37e06fbfa3291a54a63fe74b92717f54bd320846b3 | [
"Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1",
"CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CC(C)(C)CC2=O",
"O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1",
"CCc1ccc(OCCOCCN2CCN(C)CC2)cc1",
"Cc1cc(C)cc(OCc2nnc(SCC(=O)NC3CC3)n2C)c1",
"CSc1nsc(SCC(=O)Nc2ccccc2)n1",
"COc1ccc(NC(=O)CSc2nc(=O)c3c([nH]2)CCC3)cc1OC"
] | [
"0fea921757e476b7c88183247a443b8e32f1beaa8ce841189378b04f6361b3e2",
"7f64523d1d425c598e8de646c38ff182065b51dbee72e3222be391367aeb028a",
"cab9a6ce2f900388302624a7cc0aa6429d5af0c7cc65f72009e8186f61b4d484",
"658a6eb86a2d6b847a6052495e6a44c2536176e45215846156997247ed67f681",
"2dbeceac92607882d030cf02128262fc93b... | 1 |
pubchem:720700 | CC(=O)NCC(=O)OCN1C(=O)c2ccccc2C1=O | 9ad5fab13714ff4fdf7dcd5b940f9040734dbdc47449cc14d9cd1e8812dca975 | [
"Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1",
"CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CC(C)(C)CC2=O",
"O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1",
"CCc1ccc(OCCOCCN2CCN(C)CC2)cc1",
"Cc1cc(C)cc(OCc2nnc(SCC(=O)NC3CC3)n2C)c1",
"CSc1nsc(SCC(=O)Nc2ccccc2)n1",
"COc1ccc(NC(=O)CSc2nc(=O)c3c([nH]2)CCC3)cc1OC"
] | [
"0fea921757e476b7c88183247a443b8e32f1beaa8ce841189378b04f6361b3e2",
"7f64523d1d425c598e8de646c38ff182065b51dbee72e3222be391367aeb028a",
"cab9a6ce2f900388302624a7cc0aa6429d5af0c7cc65f72009e8186f61b4d484",
"658a6eb86a2d6b847a6052495e6a44c2536176e45215846156997247ed67f681",
"2dbeceac92607882d030cf02128262fc93b... | 1 |
pubchem:720700 | CC(=O)NCC(=O)OCN1C(=O)c2ccccc2C1=O | 9ad5fab13714ff4fdf7dcd5b940f9040734dbdc47449cc14d9cd1e8812dca975 | [
"CCOc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1",
"CC(C)(C)c1cc(NS(=O)(=O)c2cccs2)no1",
"COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1",
"Cc1ccc2[nH]c(C3CCN(CC(=O)N4CCCCCC4)CC3)nc2c1",
"O=C(O)C1Sc2[nH]c(=O)sc2C2c3ccc(O)cc3OC(=O)C12",
"CC(C)OC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CC3)cc21",
"CCC... | [
"9af067a84ed40ce2327aee962a7f9498c0df11885ff4ff75e55af0de648c9c5f",
"4f1968289c6814d85b7170d92ddd12c0ebce6102c7f3c42131f464c8db5e3c74",
"b59ca0fc8794b4e3f527c1e0630ef0824a1e8bb9b2d0d81c365cedd279c06224",
"456b7da201c1d754432bcf8726bf86c2c5ec3959b3e8255888cca88fbb7a7327",
"4d62e8b657686cb24d52737e298ea9c4d59... | 1 |
pubchem:720700 | COc1ccccc1/C=C/C(=O)OCCN1C(=O)c2ccccc2C1=O | 538b4ace5cedf0fa174bbf9fe84cdcd0d514e4414cca140c576ce42faa40cc5d | [
"CCOc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1",
"CC(C)(C)c1cc(NS(=O)(=O)c2cccs2)no1",
"COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1",
"Cc1ccc2[nH]c(C3CCN(CC(=O)N4CCCCCC4)CC3)nc2c1",
"O=C(O)C1Sc2[nH]c(=O)sc2C2c3ccc(O)cc3OC(=O)C12",
"CC(C)OC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CC3)cc21",
"CCC... | [
"9af067a84ed40ce2327aee962a7f9498c0df11885ff4ff75e55af0de648c9c5f",
"4f1968289c6814d85b7170d92ddd12c0ebce6102c7f3c42131f464c8db5e3c74",
"b59ca0fc8794b4e3f527c1e0630ef0824a1e8bb9b2d0d81c365cedd279c06224",
"456b7da201c1d754432bcf8726bf86c2c5ec3959b3e8255888cca88fbb7a7327",
"4d62e8b657686cb24d52737e298ea9c4d59... | 1 |
pubchem:720700 | COc1ccccc1/C=C/C(=O)OCCN1C(=O)c2ccccc2C1=O | 538b4ace5cedf0fa174bbf9fe84cdcd0d514e4414cca140c576ce42faa40cc5d | [
"CN(C)Cc1csc(Nc2ccc(C(F)(F)F)cn2)n1",
"CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1",
"Cc1ccc(C(=O)COC(=O)c2ccncc2)cc1[N+](=O)[O-]",
"COC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N",
"COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3)cc2c1",
"CCc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1",
"COC(=O)c1sc2nc3c(cc2c1N)C(=O... | [
"cbeaa4d76d2892cd1debdfb3cd7ebd05d7048f34ccc2ecf895f4b979ab25f22e",
"d941b002584657c3b3b42d3e1477c36caa73c908bd9847e8c03c04d88e6afbf8",
"bf26a3b2afb989526bf361cbf99c01fb2785fe49e7467cd905498e00c7348ff8",
"8e0980ea3a4ee9691205cfb3c983fea6e46a7fd929da9984052b04b7e7a93a63",
"d017355d80e615c90c1570cac64380f1b02... | 1 |
pubchem:720700 | CCOc1ccc(CCNC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OCC | 4e0f3d1370371812d6eff4c4a2e9b604af2b3ab01bdfb2466f68580afddb42f1 | [
"CN(C)Cc1csc(Nc2ccc(C(F)(F)F)cn2)n1",
"CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1",
"Cc1ccc(C(=O)COC(=O)c2ccncc2)cc1[N+](=O)[O-]",
"COC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N",
"COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3)cc2c1",
"CCc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1",
"COC(=O)c1sc2nc3c(cc2c1N)C(=O... | [
"cbeaa4d76d2892cd1debdfb3cd7ebd05d7048f34ccc2ecf895f4b979ab25f22e",
"d941b002584657c3b3b42d3e1477c36caa73c908bd9847e8c03c04d88e6afbf8",
"bf26a3b2afb989526bf361cbf99c01fb2785fe49e7467cd905498e00c7348ff8",
"8e0980ea3a4ee9691205cfb3c983fea6e46a7fd929da9984052b04b7e7a93a63",
"d017355d80e615c90c1570cac64380f1b02... | 1 |
pubchem:720700 | CCOc1ccc(CCNC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OCC | 4e0f3d1370371812d6eff4c4a2e9b604af2b3ab01bdfb2466f68580afddb42f1 | [
"O=C(c1cccc(Cl)c1)N(Cc1cccs1)C1CCS(=O)(=O)C1",
"CC/C(C)=N\\Nc1nnc(Cl)c2ccccc12",
"Cc1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1",
"CCCC(CCC(=O)Nc1ccc(C(=O)OCC)cc1)C(=O)O",
"O=C(O)CN1CCCC1=Nc1ccccc1",
"Cc1cc(NC(=O)C(C)C)ncc1NC(=O)c1cccc(F)c1",
"Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1C"
] | [
"a08f7fa76ff16c7678f9a94c93304a752169779199db673c11da26be1d210bb2",
"d1acd104e9fe78af24dc1e34c9c9b6f68fa1e924699dfea1f88151712ce86eaa",
"8294d6d183806f543d9429ca88da9a3b6631809329a1ef377079d0589755d320",
"663735fbefeb5e5ef4b2498854e2fb5a154153c4b20195b242e8cda49e775255",
"5c65dc1afdd578e0d9cbe847878c3a46e24... | 1 |
pubchem:720700 | CCOc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1OCC | 3a1d8e19b35cd0d34b492d0df7761c5ad7c016fd23bb11d169ac0c4cbf92df86 | [
"O=C(c1cccc(Cl)c1)N(Cc1cccs1)C1CCS(=O)(=O)C1",
"CC/C(C)=N\\Nc1nnc(Cl)c2ccccc12",
"Cc1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1",
"CCCC(CCC(=O)Nc1ccc(C(=O)OCC)cc1)C(=O)O",
"O=C(O)CN1CCCC1=Nc1ccccc1",
"Cc1cc(NC(=O)C(C)C)ncc1NC(=O)c1cccc(F)c1",
"Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1C"
] | [
"a08f7fa76ff16c7678f9a94c93304a752169779199db673c11da26be1d210bb2",
"d1acd104e9fe78af24dc1e34c9c9b6f68fa1e924699dfea1f88151712ce86eaa",
"8294d6d183806f543d9429ca88da9a3b6631809329a1ef377079d0589755d320",
"663735fbefeb5e5ef4b2498854e2fb5a154153c4b20195b242e8cda49e775255",
"5c65dc1afdd578e0d9cbe847878c3a46e24... | 1 |
pubchem:720700 | CCOc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1OCC | 3a1d8e19b35cd0d34b492d0df7761c5ad7c016fd23bb11d169ac0c4cbf92df86 | [
"CCN(C(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3)c1ccc(C)c(C)c1",
"CCOCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C",
"Cc1cc(-n2c(O)c3c(c2O)C2c4ccccc4C3c3ccccc32)no1",
"CC(=O)OCC(=O)C1(O)CCC2C3CC(C)=C4CC(=O)C=CC4(C)C3=CCC21C",
"O=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)N1CCCC1",
"COc1ccc(CCNC(=O)CSc2ccc3nnc(CCNC(=O)c... | [
"f491ea91bf5e3b2ff2d886d950f211f8a09fb3c708803e43843d1cf9fa00d396",
"9b055010d5ad61468287e024bcd23295e8914409ea09700d6c95d62985f6a882",
"cb4b6b777f1d0bbb5129cd311d6de2cb1d13259ec3bd22d41e1d6dd9cb0fabc9",
"d0eb8183c0dc7d5b44b6c7d7792440ee1978abf12d2263168c70f3b8804dc3f5",
"c3d71aa8f07c886d36c56a4ad121be74d5d... | 1 |
pubchem:720700 | COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)CCc2ccccc2)CC1 | 6a48c97bbcdfe1140a016e2e9faff0f9173022dc3a271cc26125ce50494e124d | [
"CCN(C(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3)c1ccc(C)c(C)c1",
"CCOCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C",
"Cc1cc(-n2c(O)c3c(c2O)C2c4ccccc4C3c3ccccc32)no1",
"CC(=O)OCC(=O)C1(O)CCC2C3CC(C)=C4CC(=O)C=CC4(C)C3=CCC21C",
"O=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)N1CCCC1",
"COc1ccc(CCNC(=O)CSc2ccc3nnc(CCNC(=O)c... | [
"f491ea91bf5e3b2ff2d886d950f211f8a09fb3c708803e43843d1cf9fa00d396",
"9b055010d5ad61468287e024bcd23295e8914409ea09700d6c95d62985f6a882",
"cb4b6b777f1d0bbb5129cd311d6de2cb1d13259ec3bd22d41e1d6dd9cb0fabc9",
"d0eb8183c0dc7d5b44b6c7d7792440ee1978abf12d2263168c70f3b8804dc3f5",
"c3d71aa8f07c886d36c56a4ad121be74d5d... | 1 |
pubchem:720700 | COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)CCc2ccccc2)CC1 | 6a48c97bbcdfe1140a016e2e9faff0f9173022dc3a271cc26125ce50494e124d | [
"CCCCOC(=O)c1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1",
"Oc1c2c(c(O)n1-c1ccccc1)C(c1ccccc1F)N(c1ccccc1)O2",
"COc1ccc2[nH]cc(C(=O)CN3CCC(C)CC3)c2c1",
"CCN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1=O",
"OC(c1ccccc1)c1nc2ccccc2s1",
"CSC(=NNC(=O)c1ccc(O)cc1)SC",
"CSc1ncnc2sc(C)c(C)c12"
] | [
"08436d1705962c04426785d089432011606ae2def9e2e56a29cfc908bea0b8d9",
"bd127cca17e99ea0f7038a04f40d75d82321d556c4ee17f3f08bdaba65f92c16",
"0b3fa354b8574668fb4a177aaa7b61136e55b21279ae8e5192f0665de3971d92",
"626f742938279f08f5bf047baeb6978fd0d4b63bdd964d55f3e43f17f1ebfa51",
"26fe744c30ce2a52e832b82a7dbea84c57c... | 1 |
pubchem:720700 | CC(NC(C)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 | b1b1d541afc8f4509dbfdacae37ae5dbbacba557cc09dfe1f173661196b6715d | [
"CCCCOC(=O)c1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1",
"Oc1c2c(c(O)n1-c1ccccc1)C(c1ccccc1F)N(c1ccccc1)O2",
"COc1ccc2[nH]cc(C(=O)CN3CCC(C)CC3)c2c1",
"CCN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1=O",
"OC(c1ccccc1)c1nc2ccccc2s1",
"CSC(=NNC(=O)c1ccc(O)cc1)SC",
"CSc1ncnc2sc(C)c(C)c12"
] | [
"08436d1705962c04426785d089432011606ae2def9e2e56a29cfc908bea0b8d9",
"bd127cca17e99ea0f7038a04f40d75d82321d556c4ee17f3f08bdaba65f92c16",
"0b3fa354b8574668fb4a177aaa7b61136e55b21279ae8e5192f0665de3971d92",
"626f742938279f08f5bf047baeb6978fd0d4b63bdd964d55f3e43f17f1ebfa51",
"26fe744c30ce2a52e832b82a7dbea84c57c... | 1 |
pubchem:720700 | CC(NC(C)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 | b1b1d541afc8f4509dbfdacae37ae5dbbacba557cc09dfe1f173661196b6715d | [
"Cc1ccc(-n2nc(C)c3c2OC(=N)C(C#N)C3c2ccco2)cc1",
"Cc1nc2sc(C(c3ccco3)N3CCC4(CC3)OCCO4)c(O)n2n1",
"COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(OC)cc2)=NC1c1ccccc1C(F)(F)F",
"COc1ccc(C2CC(c3ccccc3)Nc3nc(NS(C)(=O)=O)nn32)cc1",
"Cc1ccc(C)n1NC(=O)c1ccccc1[N+](=O)[O-]",
"O=C(OCC(=O)N1CCOCC1)c1ccc(O)cc1",
"CCOC... | [
"e1233e60df59b15c5e669f7430afaf30746da86eafa96d919ddd2707886b6450",
"59053ecfaa833f92c4bdf8c8b77445c4c43f70c89e773c572bd3a6067cb9dfb2",
"266df1cb4d7802c842fe6de434ecd5a973bb82f0515aa00adb429160378c6c40",
"0c03c45c89c997881fcac6cf688418840be7850f68342c448a639d1d14d3e11e",
"1a506e2289fb80354eaa8ae63dd5cc59bcf... | 1 |
pubchem:720700 | COc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1C | 337e8110007410af2b8c943ac2591348c57dbc80063c246cc2dca2432beeb7e4 | [
"Cc1ccc(-n2nc(C)c3c2OC(=N)C(C#N)C3c2ccco2)cc1",
"Cc1nc2sc(C(c3ccco3)N3CCC4(CC3)OCCO4)c(O)n2n1",
"COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(OC)cc2)=NC1c1ccccc1C(F)(F)F",
"COc1ccc(C2CC(c3ccccc3)Nc3nc(NS(C)(=O)=O)nn32)cc1",
"Cc1ccc(C)n1NC(=O)c1ccccc1[N+](=O)[O-]",
"O=C(OCC(=O)N1CCOCC1)c1ccc(O)cc1",
"CCOC... | [
"e1233e60df59b15c5e669f7430afaf30746da86eafa96d919ddd2707886b6450",
"59053ecfaa833f92c4bdf8c8b77445c4c43f70c89e773c572bd3a6067cb9dfb2",
"266df1cb4d7802c842fe6de434ecd5a973bb82f0515aa00adb429160378c6c40",
"0c03c45c89c997881fcac6cf688418840be7850f68342c448a639d1d14d3e11e",
"1a506e2289fb80354eaa8ae63dd5cc59bcf... | 1 |
pubchem:720700 | COc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1C | 337e8110007410af2b8c943ac2591348c57dbc80063c246cc2dca2432beeb7e4 | [
"CCCn1nc2cc(C(=O)NCCc3ccc(C)cc3)ccc2c1OCC",
"Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1",
"COc1ccc(C(=S)N2CCCC2)cc1OC",
"CC(O)[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1",
"CCCS(=O)(=O)NC(=O)C1(C)CCN(C(=O)c2cccc(C(F)(F)F)c2)C1",
"COc1ccc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc1OC",
"O=C(NCCCN1CCCC1)c1cc2c(Cl)nc3ccccc3c2s1... | [
"4af3e9d6804cc87dc1bf1ea9f25de2a15f62de1cbd694ff1579b0aa2a1fc11f4",
"a6a2f58a43d57af9073e7e5c6758c92596a1636b3ee49f7f1309eabcb7ff3bba",
"19bc156b70d490f519360ba8f5aed9b9d8e930657a16b161a8a76f2669ceccd2",
"8152e026a83a9f8b0398beb5790d89b31cf16befe9e2336220abac389f330526",
"4abd0eaedeb45ca0223cd571f9cb74265d7... | 1 |
pubchem:720700 | O=C(NCc1cccs1)c1cc2c(s1)CCCC2 | 8676c6a44a0091e20858ba08ca6e0be88aa8f1c35e4d4124772655cf6b503af0 | [
"CCCn1nc2cc(C(=O)NCCc3ccc(C)cc3)ccc2c1OCC",
"Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1",
"COc1ccc(C(=S)N2CCCC2)cc1OC",
"CC(O)[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1",
"CCCS(=O)(=O)NC(=O)C1(C)CCN(C(=O)c2cccc(C(F)(F)F)c2)C1",
"COc1ccc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc1OC",
"O=C(NCCCN1CCCC1)c1cc2c(Cl)nc3ccccc3c2s1... | [
"4af3e9d6804cc87dc1bf1ea9f25de2a15f62de1cbd694ff1579b0aa2a1fc11f4",
"a6a2f58a43d57af9073e7e5c6758c92596a1636b3ee49f7f1309eabcb7ff3bba",
"19bc156b70d490f519360ba8f5aed9b9d8e930657a16b161a8a76f2669ceccd2",
"8152e026a83a9f8b0398beb5790d89b31cf16befe9e2336220abac389f330526",
"4abd0eaedeb45ca0223cd571f9cb74265d7... | 1 |
pubchem:720700 | O=C(NCc1cccs1)c1cc2c(s1)CCCC2 | 8676c6a44a0091e20858ba08ca6e0be88aa8f1c35e4d4124772655cf6b503af0 | [
"O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1Cl",
"Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1",
"CC(C)CN1CC(C(=O)O)CC1=O",
"C/C(=N\\NC(=S)NC(C)C)c1ccc(C(C)(C)C)cc1",
"Cc1cccc(Oc2ccccc2NC(=O)CSCC(=O)Nc2cc(C)on2)c1",
"Cc1cc(C)cc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1",
"CC... | [
"41c96b1d6590363442ed9ddcedcd013cdb82ee23c7650c936c0597230c2364f4",
"f684c2502f7045c1c18f9db84e4ec9e5d19d3b1ac752558d4c2e07d1143251b5",
"b2c2de56ac545f2dc816b54f7ee3f2c10db52b6471424a8219d7e42d3e502835",
"d64ecebb3286f6e011b8ce62b831a2a485026de8c60c4be3c2ec0b9f24449884",
"a21de9afe7d1f8c1f949ca9915d77c4e1f8... | 1 |
pubchem:720700 | CC(=O)Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1 | 54e9e62d7c2bd3a9a931bd675008d2a2bd64cbeb9a4cb4e3a0768a817e31e686 | [
"O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1Cl",
"Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1",
"CC(C)CN1CC(C(=O)O)CC1=O",
"C/C(=N\\NC(=S)NC(C)C)c1ccc(C(C)(C)C)cc1",
"Cc1cccc(Oc2ccccc2NC(=O)CSCC(=O)Nc2cc(C)on2)c1",
"Cc1cc(C)cc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1",
"CC... | [
"41c96b1d6590363442ed9ddcedcd013cdb82ee23c7650c936c0597230c2364f4",
"f684c2502f7045c1c18f9db84e4ec9e5d19d3b1ac752558d4c2e07d1143251b5",
"b2c2de56ac545f2dc816b54f7ee3f2c10db52b6471424a8219d7e42d3e502835",
"d64ecebb3286f6e011b8ce62b831a2a485026de8c60c4be3c2ec0b9f24449884",
"a21de9afe7d1f8c1f949ca9915d77c4e1f8... | 1 |
pubchem:720700 | CC(=O)Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1 | 54e9e62d7c2bd3a9a931bd675008d2a2bd64cbeb9a4cb4e3a0768a817e31e686 | [
"CCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1",
"CN(C)CCCNc1nc2cc(-c3ccc4c(ccn4C)c3)sc2c(=O)n1C",
"CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OCC)c2N)cc1",
"Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1C",
"Cc1ccc2cc(CN(CC(C)C)C(=O)C3CCCO3)c(=O)[nH]c2c1",
"Cc1ccc2ccc[n+](Cc3ccccc3)c2c1",
"Cn1cc(S(=O)(=O)N2CCCC2)cc... | [
"04dfeb8213aa342b48f8a66f21a92ec26780ef2565e7012c5e96a977e29d8383",
"a782897aab7457efabacf447aab45a7c2790787317c7b1493fde3864d8777410",
"9419e82bf0d0978838730f429f89399cf6d0869456a2b26ac4eabaddd8f0d754",
"e471baacb463b44e3e5f09c37d208cd86c3bbaaa7932533c1911d8141ceadff6",
"669b2c651ed2da2a2b2337fdcecb3113833... | 1 |
pubchem:720700 | COc1ccccc1NS(=O)(=O)c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1 | 16463b5aac8b14552bb786d7838dac8c0835e6a911c2bcedebd84910274a4486 | [
"CCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1",
"CN(C)CCCNc1nc2cc(-c3ccc4c(ccn4C)c3)sc2c(=O)n1C",
"CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OCC)c2N)cc1",
"Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1C",
"Cc1ccc2cc(CN(CC(C)C)C(=O)C3CCCO3)c(=O)[nH]c2c1",
"Cc1ccc2ccc[n+](Cc3ccccc3)c2c1",
"Cn1cc(S(=O)(=O)N2CCCC2)cc... | [
"04dfeb8213aa342b48f8a66f21a92ec26780ef2565e7012c5e96a977e29d8383",
"a782897aab7457efabacf447aab45a7c2790787317c7b1493fde3864d8777410",
"9419e82bf0d0978838730f429f89399cf6d0869456a2b26ac4eabaddd8f0d754",
"e471baacb463b44e3e5f09c37d208cd86c3bbaaa7932533c1911d8141ceadff6",
"669b2c651ed2da2a2b2337fdcecb3113833... | 1 |
pubchem:720700 | COc1ccccc1NS(=O)(=O)c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1 | 16463b5aac8b14552bb786d7838dac8c0835e6a911c2bcedebd84910274a4486 | [
"Cc1ccc(NC(=O)Nc2ccccc2)cc1[N+](=O)[O-]",
"Cc1nonc1C(=O)N/N=C/c1ccccc1",
"CCCCNC(=O)c1sc(=S)n(-c2ccccc2OC)c1N",
"Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1",
"COc1cccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)c1",
"CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1",
"Cc1ccc(S(=O)(=O)... | [
"69efcc68158a06340711642502513c914204d80fee4253b72bac8af43ce3dc56",
"62a9341f15a55c26b0d1d616a33997b1b10ad0eac4d1341dd2ca4785cd01f8b4",
"73b4cf3a15c2a74eae98703a99c72d471acea67dbe80ed667100aee971b20afe",
"e1a87c6507dcfe16977068ebb5de0f095aed44a09fc51c83d7a95347b3d4f7da",
"62080f79434e731885d70a19cf7ba6a340d... | 1 |
pubchem:720704 | CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C | 6e647bd16d9f30eb23134dc145a200b9d2fbf57aa5d290d8c1272be1fd8218b7 | [
"O=C(NCc1ccccc1)C(c1ccccc1F)n1c(=O)c(-c2ccccc2)nc2ccccc21",
"Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)c1C",
"O=C(NC1CCN(C(=O)NC2CCCCC2)CC1)c1cccc(F)c1",
"Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(Cc2ccc(Cl)cc2Cl)nn1",
"C=CCn1c(-c2ccccc2)n[nH]c1=S",
"CC(C)NC(=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4cncnc4)... | [
"530eef80054de1e084875486e44893a9e3f2f985480ebb4c405b1f9c11c43434",
"37274d3d46e92a64c684a11e0e23e1d712a790f42f6cc6bebcdfa858566becc0",
"0644a2aaf41531747abaf58c3fab30a03795af508b11adea41896e6fa4594d6f",
"5996e72af621cb814da8db7c82e96edaa487b200219058ce61767177b96a0cda",
"5305ccd4b681dccb2747c6af043e4589ee1... | 1 |
pubchem:720704 | CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C | 6e647bd16d9f30eb23134dc145a200b9d2fbf57aa5d290d8c1272be1fd8218b7 | [
"COCCNC(=O)c1cccc2c(-c3cccc(C(N)=O)c3)coc12",
"Cc1ccc(S(=O)(=O)CCSc2n[nH]c(=O)n2-c2ccccc2)cc1",
"CCCCC[C@H](C)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3CO)ccc2S1(=O)=O",
"CN1CCN(C(=O)C2=C[C@@H](C3CCCCC3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1",
"O=C(c1ccccc1[N+](=O)[O-])N1CCN(c2ccc(N3CCOCC3)nn2)CC1",
"COc1cc(N=C(NS(=O)... | [
"2f156352d52b9c32b36e91836f0342bc2607b09fb08d394c3309f47096559288",
"259efef7f8f02d8aeece3483cc44fab3f33e9ccb0311982f9f4d68ece54de4f5",
"09cdf653aef5185904755ef226f18ffd9ef4d8869a1b53ba225a96ccc311f418",
"f4812682dba7e44dfdc8d4465df44b84238abfd962f68bc60ee96e3cd2216b4b",
"365a206dd09d04f90aa5ec51c3e631f94f4... | 1 |
pubchem:720704 | CCc1nc2c(OCc3ccc(Cl)cc3Cl)cccn2c1N(C)C(=O)c1ccccc1F | cfea8f33e17f38b271a17422d60157a34c6d3b9534ab67234cb522ce4e1a8ebf | [
"COCCNC(=O)c1cccc2c(-c3cccc(C(N)=O)c3)coc12",
"Cc1ccc(S(=O)(=O)CCSc2n[nH]c(=O)n2-c2ccccc2)cc1",
"CCCCC[C@H](C)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3CO)ccc2S1(=O)=O",
"CN1CCN(C(=O)C2=C[C@@H](C3CCCCC3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1",
"O=C(c1ccccc1[N+](=O)[O-])N1CCN(c2ccc(N3CCOCC3)nn2)CC1",
"COc1cc(N=C(NS(=O)... | [
"2f156352d52b9c32b36e91836f0342bc2607b09fb08d394c3309f47096559288",
"259efef7f8f02d8aeece3483cc44fab3f33e9ccb0311982f9f4d68ece54de4f5",
"09cdf653aef5185904755ef226f18ffd9ef4d8869a1b53ba225a96ccc311f418",
"f4812682dba7e44dfdc8d4465df44b84238abfd962f68bc60ee96e3cd2216b4b",
"365a206dd09d04f90aa5ec51c3e631f94f4... | 1 |
pubchem:720704 | CCc1nc2c(OCc3ccc(Cl)cc3Cl)cccn2c1N(C)C(=O)c1ccccc1F | cfea8f33e17f38b271a17422d60157a34c6d3b9534ab67234cb522ce4e1a8ebf | [
"O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCC1",
"CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)[nH]c1=O",
"CN(C)CCCn1cnc2c(c1=N)C(c1ccccc1)c1ccc3ccccc3c1O2",
"CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O",
"CCN(C(=O)COC(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O",
... | [
"0f84d3e3398b022f0412dcf146424880da01acb503a869f5c691f64dcddcc055",
"a7299f04edadac10227e6601c73f0a8ac86232885a6062046d85f1d450e4c673",
"fcf2947c3e6ecf7eee77a0ac4003925951d67ab9e84cb913371cf774fdab0ea8",
"231da8c39926ce64480466b5d54e36b18df5a860b289f77bea084dc6af46fc32",
"176909ba40d166a168c76d6b5c4fc59ddec... | 1 |
pubchem:720704 | CC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | 408dc42862ee1033640a7d3a721533a56aa64cb93b8ec17f112d9a4ffbb4350b | [
"O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCC1",
"CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)[nH]c1=O",
"CN(C)CCCn1cnc2c(c1=N)C(c1ccccc1)c1ccc3ccccc3c1O2",
"CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O",
"CCN(C(=O)COC(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O",
... | [
"0f84d3e3398b022f0412dcf146424880da01acb503a869f5c691f64dcddcc055",
"a7299f04edadac10227e6601c73f0a8ac86232885a6062046d85f1d450e4c673",
"fcf2947c3e6ecf7eee77a0ac4003925951d67ab9e84cb913371cf774fdab0ea8",
"231da8c39926ce64480466b5d54e36b18df5a860b289f77bea084dc6af46fc32",
"176909ba40d166a168c76d6b5c4fc59ddec... | 1 |
pubchem:720704 | CC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | 408dc42862ee1033640a7d3a721533a56aa64cb93b8ec17f112d9a4ffbb4350b | [
"Cc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)c(C)c1",
"N=c1sccn1CC(=O)Nc1ccccc1Cc1ccccc1",
"CCCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O",
"CCCCSCCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1",
"CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCC(=O)c1ccc(F)cc1",
"CCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1",
"Cc1cccc(Cn2cc(... | [
"d874cebb9c7cba4911211834332222dada1caff71b4fc63e75083ae25777d797",
"6132e228b192f61063aecb15b59326cc010a7ead0107d43e0f379d08ca312af2",
"31a12909f1e4568d1c3601b23390387bfa33e3f74b715132bfa5ba844ae8ddf5",
"9590d4c1a7c6a63f53d59a7d882d5d6d515bed3154313366748a28e65e66c9a8",
"689f0005a4bb0df15bbe6ec3760bbc03963... | 1 |
pubchem:720704 | O=C(O)c1ccc(Cl)cc1NC(=O)C1CCCO1 | fa73b5bb0bd5ad716419aca6d394da180d1d4fda0ea9e46c1e9dbbcae92de1ab | [
"Cc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)c(C)c1",
"N=c1sccn1CC(=O)Nc1ccccc1Cc1ccccc1",
"CCCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O",
"CCCCSCCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1",
"CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCC(=O)c1ccc(F)cc1",
"CCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1",
"Cc1cccc(Cn2cc(... | [
"d874cebb9c7cba4911211834332222dada1caff71b4fc63e75083ae25777d797",
"6132e228b192f61063aecb15b59326cc010a7ead0107d43e0f379d08ca312af2",
"31a12909f1e4568d1c3601b23390387bfa33e3f74b715132bfa5ba844ae8ddf5",
"9590d4c1a7c6a63f53d59a7d882d5d6d515bed3154313366748a28e65e66c9a8",
"689f0005a4bb0df15bbe6ec3760bbc03963... | 1 |
pubchem:720704 | O=C(O)c1ccc(Cl)cc1NC(=O)C1CCCO1 | fa73b5bb0bd5ad716419aca6d394da180d1d4fda0ea9e46c1e9dbbcae92de1ab | [
"CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1",
"O=S(=O)(Cc1ccc(Cl)cc1)NCc1cccnc1",
"CC(C)Oc1ccc(C(=O)OC(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1",
"CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(Cl)c(Cl)c1",
"Cc1cc(C)n2nc(CCCO)nc2n1",
"CCn1c(SCc2ccc(C)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F",
"c1ccc(-c2ccc3c... | [
"c12c7792f38da3fa54ff62697400f8ab669b8a680423da2e13093f0dc0133a75",
"77e81dfd00af6f21f2e7ea31f5916ee83164335e3431aa72bbe9361fc33e25de",
"5cfe47bf4323d86f10f482c010c0e0fcee1061b947f16e123fd23511e1582ea9",
"f65325d60660a9d5759c1cbde0f5a260c9217835e306ec7351aa8816c21a2b31",
"69110bb02155eeba9729156acd032426d2b... | 1 |
pubchem:720704 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCC(OC)C3)cc2)CC1 | 6d8fe21066014b61a57c018b8883ee9ff1af445ce4be5157e8dd18c647d9360e | [
"CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1",
"O=S(=O)(Cc1ccc(Cl)cc1)NCc1cccnc1",
"CC(C)Oc1ccc(C(=O)OC(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1",
"CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(Cl)c(Cl)c1",
"Cc1cc(C)n2nc(CCCO)nc2n1",
"CCn1c(SCc2ccc(C)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F",
"c1ccc(-c2ccc3c... | [
"c12c7792f38da3fa54ff62697400f8ab669b8a680423da2e13093f0dc0133a75",
"77e81dfd00af6f21f2e7ea31f5916ee83164335e3431aa72bbe9361fc33e25de",
"5cfe47bf4323d86f10f482c010c0e0fcee1061b947f16e123fd23511e1582ea9",
"f65325d60660a9d5759c1cbde0f5a260c9217835e306ec7351aa8816c21a2b31",
"69110bb02155eeba9729156acd032426d2b... | 1 |
pubchem:720704 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCC(OC)C3)cc2)CC1 | 6d8fe21066014b61a57c018b8883ee9ff1af445ce4be5157e8dd18c647d9360e | [
"CC(=O)Nc1ccc(OCC(O)Cn2nc(C)nc2C)cc1",
"O=C(COc1ccc(C(=S)N2CCCC2)cc1)Nc1ccccc1C(F)(F)F",
"CC1CC(NC(=O)C(C#N)=Cc2ccc[nH]2)CC(C)(C)C1",
"N#C/C(=C\\c1cccnc1)C(=O)Nc1ccccc1[N+](=O)[O-]",
"O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccco1",
"O=C(NCCOc1ccccc1)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O",
"COc1ccc(Oc2cccc(... | [
"02c7ab5f76d26b404388853c7e518a3b3d9637cf79d84982ad8ceffbc3357bc7",
"c73ddf0d79d8f0632d2a5ca432230b472298ac663a637b4f927c3a73824d2498",
"b3611299c960fef656b85b0b600eb1927c3de0aa0af92ae4577ef9a367321a02",
"576ed4eed134a97172c0b90462a7e8b76dd94b2fac8a38526a6f4878d377a908",
"8219de4b8973310ad8b09a958c6e331cbd2... | 1 |
pubchem:720704 | CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)C(O)[C@]213 | 782b9c141052211583a1ab4f5be9b7f0648c67ef0a3417a1920307599fc06135 | [
"CC(=O)Nc1ccc(OCC(O)Cn2nc(C)nc2C)cc1",
"O=C(COc1ccc(C(=S)N2CCCC2)cc1)Nc1ccccc1C(F)(F)F",
"CC1CC(NC(=O)C(C#N)=Cc2ccc[nH]2)CC(C)(C)C1",
"N#C/C(=C\\c1cccnc1)C(=O)Nc1ccccc1[N+](=O)[O-]",
"O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccco1",
"O=C(NCCOc1ccccc1)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O",
"COc1ccc(Oc2cccc(... | [
"02c7ab5f76d26b404388853c7e518a3b3d9637cf79d84982ad8ceffbc3357bc7",
"c73ddf0d79d8f0632d2a5ca432230b472298ac663a637b4f927c3a73824d2498",
"b3611299c960fef656b85b0b600eb1927c3de0aa0af92ae4577ef9a367321a02",
"576ed4eed134a97172c0b90462a7e8b76dd94b2fac8a38526a6f4878d377a908",
"8219de4b8973310ad8b09a958c6e331cbd2... | 1 |
pubchem:720704 | CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)C(O)[C@]213 | 782b9c141052211583a1ab4f5be9b7f0648c67ef0a3417a1920307599fc06135 | [
"COc1ccccc1C(=O)NCc1nnc(SC(C)C(=O)Nc2nccs2)n1C",
"Cc1ccc(-c2nc3ccccc3n2C(C(=O)NC(C)(C)C)C2CC2)cc1",
"CCn1c(SCC(=O)N2CC(C)OC(C)C2)nc2c([nH]c3ccccc32)c1=O",
"Cc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1",
"CCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C(C)=O)c1C",
"CCCS(=O)(=O)Nc1cccc(-c2ccc3nnc(C)n3n2)c1",
"Cc1ccc(C)c(N(CC(=O... | [
"45187fbe87ba9dd15a1e12967714887c5014a23e132835a6290f5aa238376ec0",
"33a70252d224a04c1f18ec8fb854eb4f7286447496d37ab7c5b8e1f074dadc9e",
"3d1ed1f5999518907897332955ecba986955047508c0e814f99865dd0332222a",
"29963addaf8ba1f5dc8840c1a844ad5e934b8b4673ee0815c6e070834a91ab3b",
"2b444365500d0f0640269553bfd29a6efd0... | 1 |
pubchem:720704 | O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc(Br)cc1 | 2fc4d7e3e828da1a6066ce6f6c21566cc185366c162a57eec1d80b9034c17d0f | [
"COc1ccccc1C(=O)NCc1nnc(SC(C)C(=O)Nc2nccs2)n1C",
"Cc1ccc(-c2nc3ccccc3n2C(C(=O)NC(C)(C)C)C2CC2)cc1",
"CCn1c(SCC(=O)N2CC(C)OC(C)C2)nc2c([nH]c3ccccc32)c1=O",
"Cc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1",
"CCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C(C)=O)c1C",
"CCCS(=O)(=O)Nc1cccc(-c2ccc3nnc(C)n3n2)c1",
"Cc1ccc(C)c(N(CC(=O... | [
"45187fbe87ba9dd15a1e12967714887c5014a23e132835a6290f5aa238376ec0",
"33a70252d224a04c1f18ec8fb854eb4f7286447496d37ab7c5b8e1f074dadc9e",
"3d1ed1f5999518907897332955ecba986955047508c0e814f99865dd0332222a",
"29963addaf8ba1f5dc8840c1a844ad5e934b8b4673ee0815c6e070834a91ab3b",
"2b444365500d0f0640269553bfd29a6efd0... | 1 |
pubchem:720704 | O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc(Br)cc1 | 2fc4d7e3e828da1a6066ce6f6c21566cc185366c162a57eec1d80b9034c17d0f | [
"O=C(O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1",
"CC(=O)OC(COc1cccc(C)c1)Cn1cnc2ccccc21",
"O=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)Nc1ccccc1",
"Cc1nnc(SCC(=O)N2CCCCC2)n1CC1CCCO1",
"COCCN1Cc2cc(C(=O)OC)c3c(c2C1=O)c1cc(OC)ccc1n3S(C)(=O)=O",
"Cc1cc(-c2n[nH]c(=S)n2-c2ccccc2C)cs1",
"CCC[C@@H]1C=C(C(=O)OCC)[C@H](... | [
"e2a623f9f8e6ce395fae65b11b78afa9108c49cc77a99189a478e1909ecb06af",
"8d68a94d5a9546b71ce68edec437bfe84cecf3e1df390fdb04f7ceffe81a1da6",
"4d7e4a24ea63832ebdf5a9dfcf982fbf68a19b7f18b3e7979bdac54a8305fcef",
"e83b0731431089d8b366747d167a4197a917179752bab2b82dbabcdfeab52bcd",
"7c4c1c0824e55e7873eca055f93376186dd... | 1 |
pubchem:720704 | CCCn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O | f43cf6388e6247284defd63f6fb1cf7756b408dc4a5849bb95d7f317c9e37347 | [
"O=C(O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1",
"CC(=O)OC(COc1cccc(C)c1)Cn1cnc2ccccc21",
"O=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)Nc1ccccc1",
"Cc1nnc(SCC(=O)N2CCCCC2)n1CC1CCCO1",
"COCCN1Cc2cc(C(=O)OC)c3c(c2C1=O)c1cc(OC)ccc1n3S(C)(=O)=O",
"Cc1cc(-c2n[nH]c(=S)n2-c2ccccc2C)cs1",
"CCC[C@@H]1C=C(C(=O)OCC)[C@H](... | [
"e2a623f9f8e6ce395fae65b11b78afa9108c49cc77a99189a478e1909ecb06af",
"8d68a94d5a9546b71ce68edec437bfe84cecf3e1df390fdb04f7ceffe81a1da6",
"4d7e4a24ea63832ebdf5a9dfcf982fbf68a19b7f18b3e7979bdac54a8305fcef",
"e83b0731431089d8b366747d167a4197a917179752bab2b82dbabcdfeab52bcd",
"7c4c1c0824e55e7873eca055f93376186dd... | 1 |
pubchem:720704 | CCCn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O | f43cf6388e6247284defd63f6fb1cf7756b408dc4a5849bb95d7f317c9e37347 | [
"CCOc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1",
"O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1",
"COc1ccccc1OCc1ccc(C(=O)NCCN(C)C)o1",
"CCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C",
"O=C(NCc1cccnc1)c1ccc(=O)oc1",
"O=Cc1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O",
"C#CCNC(=O)C1=C[C@H... | [
"355bb0b1ee432f09834b0ae187dc39456cbb5c48d9ddc893d19d46882d0b5aa9",
"955228adadd7554e90711227b1c5299a43cfafdb773f2cd9ce3e5666bb9ccc80",
"539e392468cde33e5e49eaae7889a02d8b928eb27a5c8aea2b46462fc7eeb985",
"66d453485e42cd2d1b27c0190a01f97e6860636c2a626362e395dca9d7ba09d9",
"7f6a175986c0b0db82da6582bd717679193... | 1 |
pubchem:720704 | COC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)C | b4c685a18ffd3bc8079820ef00ce5c41b5f2eab54d0657f8f2ebe131a6983977 | [
"CCOc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1",
"O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1",
"COc1ccccc1OCc1ccc(C(=O)NCCN(C)C)o1",
"CCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C",
"O=C(NCc1cccnc1)c1ccc(=O)oc1",
"O=Cc1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O",
"C#CCNC(=O)C1=C[C@H... | [
"355bb0b1ee432f09834b0ae187dc39456cbb5c48d9ddc893d19d46882d0b5aa9",
"955228adadd7554e90711227b1c5299a43cfafdb773f2cd9ce3e5666bb9ccc80",
"539e392468cde33e5e49eaae7889a02d8b928eb27a5c8aea2b46462fc7eeb985",
"66d453485e42cd2d1b27c0190a01f97e6860636c2a626362e395dca9d7ba09d9",
"7f6a175986c0b0db82da6582bd717679193... | 1 |
pubchem:720704 | COC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)C | b4c685a18ffd3bc8079820ef00ce5c41b5f2eab54d0657f8f2ebe131a6983977 | [
"Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3cccnc3)c3nnnn3c12",
"COc1ccc(N2CCOCC2)c(NC(=O)c2ccc(Br)o2)c1",
"CN1CCCC1(C)C(=O)NCc1ccc(F)cc1Cl",
"CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(C=NNc3nc(O)c(CC(=O)O)s3)c2)cc1",
"COc1ccccc1N1C(=NC(=O)CCC2CCCC2)SC2CS(=O)(=O)CC21",
"N#CCCN(Cc1ccccc1)C(=S)Nc1ccccc1",
"C[C@H](CO)N1C[C@H](C)[C... | [
"debe50cf719d8596266152376d6d1582a9f7f20cf939857b9aa1d3d19c65e9f0",
"be0c54ad3f2c61cf62f6b0fe2f403ad579378fda76c62bcaa54efa02e5963d39",
"e2faa0412f7a75c0eb1d1ad2c5447b0bc597824cdf123ea713f9127379936f8d",
"5f94658862ead838ffafa2fe98ae73cda5c2bc2e3c37a85f3dba8073dcd99ee5",
"678c6b49e45234e76eb1b27f024100d2c5b... | 1 |
pubchem:720704 | Cc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1 | 26b0f7136de429e909895edd2f573fcdf1593eb78667d5e812bce74c118d12a4 | [
"Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3cccnc3)c3nnnn3c12",
"COc1ccc(N2CCOCC2)c(NC(=O)c2ccc(Br)o2)c1",
"CN1CCCC1(C)C(=O)NCc1ccc(F)cc1Cl",
"CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(C=NNc3nc(O)c(CC(=O)O)s3)c2)cc1",
"COc1ccccc1N1C(=NC(=O)CCC2CCCC2)SC2CS(=O)(=O)CC21",
"N#CCCN(Cc1ccccc1)C(=S)Nc1ccccc1",
"C[C@H](CO)N1C[C@H](C)[C... | [
"debe50cf719d8596266152376d6d1582a9f7f20cf939857b9aa1d3d19c65e9f0",
"be0c54ad3f2c61cf62f6b0fe2f403ad579378fda76c62bcaa54efa02e5963d39",
"e2faa0412f7a75c0eb1d1ad2c5447b0bc597824cdf123ea713f9127379936f8d",
"5f94658862ead838ffafa2fe98ae73cda5c2bc2e3c37a85f3dba8073dcd99ee5",
"678c6b49e45234e76eb1b27f024100d2c5b... | 1 |
pubchem:720704 | Cc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1 | 26b0f7136de429e909895edd2f573fcdf1593eb78667d5e812bce74c118d12a4 | [
"Cc1ccc(F)c(S(=O)(=O)NC(=O)C2(C)CCN2C(=O)CCC2CCCC2)c1",
"CCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2",
"COc1ccccc1CNC(=O)CNC(=O)C1Cc2ccccc2CN1",
"Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Cl)c(C)c3)cc2)cc1",
"N=c1c2c(ccn1CCCCc1ccccc1)Oc1ccc3ccccc3c1C2c1ccccc1",
"O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1Cl)C1CCCO1",
"CCC... | [
"773a2f90c7c2d36764b83e40218ce221a943b1373bcdd803c568ab6657f3704b",
"e0fc31583181593edc4549b53f2060840ff2791d2dde67d92c1fd66b5a25e71d",
"d1ab66486bc8e47a3d76f77dafc112d3118a7f9eb7fd0c5a31941d7997be8de5",
"aa803f2f56b443396615d8868d51e0e3477e730d1d315c9dc11df90c709b12f5",
"c07fc17db249d4135441e0f410ecdde5dcd... | 1 |
pubchem:720704 | CCCOc1ccc(Oc2cc(C)nc(SC)n2)nn1 | 7ff11211e7f431fc5a2ce89a74c9578272f3a354893082ec1e5426f52538205b | [
"Cc1ccc(F)c(S(=O)(=O)NC(=O)C2(C)CCN2C(=O)CCC2CCCC2)c1",
"CCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2",
"COc1ccccc1CNC(=O)CNC(=O)C1Cc2ccccc2CN1",
"Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Cl)c(C)c3)cc2)cc1",
"N=c1c2c(ccn1CCCCc1ccccc1)Oc1ccc3ccccc3c1C2c1ccccc1",
"O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1Cl)C1CCCO1",
"CCC... | [
"773a2f90c7c2d36764b83e40218ce221a943b1373bcdd803c568ab6657f3704b",
"e0fc31583181593edc4549b53f2060840ff2791d2dde67d92c1fd66b5a25e71d",
"d1ab66486bc8e47a3d76f77dafc112d3118a7f9eb7fd0c5a31941d7997be8de5",
"aa803f2f56b443396615d8868d51e0e3477e730d1d315c9dc11df90c709b12f5",
"c07fc17db249d4135441e0f410ecdde5dcd... | 1 |
pubchem:720704 | CCCOc1ccc(Oc2cc(C)nc(SC)n2)nn1 | 7ff11211e7f431fc5a2ce89a74c9578272f3a354893082ec1e5426f52538205b | [
"CCOc1ccc(C(=O)NCCCN2CCOCC2)cc1OCC",
"CC(=NNC(=O)Cn1c(-c2ccccn2)nc2ccccc21)c1cccc(O)c1",
"O=C(NC1CCCC1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1",
"N#Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1",
"NS(=O)(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1",
"CCOC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O",
"COc1cc(C=NNc2nc3ccccc3[nH]2)... | [
"cf26d38d3e0a248e6c12f57eee3ec58f7f220f92f346faada5efc2054421f1e9",
"e3d002757d39576c85a1a51d18aa146523fb632cebf33c7ca3db5b2c8929caff",
"fa26616f653fe6ffa5a8a4e4528c0280d7f1b6349e4b1f1fe741d0bba98fa9f7",
"de6b8a44490a73bf47514bb137b5195abeef3ae958a311bbc80f134dc8321e4e",
"d3baab88b0d9fbfde54ad071408f3cd6b37... | 1 |
pubchem:720704 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O | 1b3ab4569e55d9e51030329113c77fe0b0096cac5df6dc49cb73651b00891f60 | [
"CCOc1ccc(C(=O)NCCCN2CCOCC2)cc1OCC",
"CC(=NNC(=O)Cn1c(-c2ccccn2)nc2ccccc21)c1cccc(O)c1",
"O=C(NC1CCCC1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1",
"N#Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1",
"NS(=O)(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1",
"CCOC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O",
"COc1cc(C=NNc2nc3ccccc3[nH]2)... | [
"cf26d38d3e0a248e6c12f57eee3ec58f7f220f92f346faada5efc2054421f1e9",
"e3d002757d39576c85a1a51d18aa146523fb632cebf33c7ca3db5b2c8929caff",
"fa26616f653fe6ffa5a8a4e4528c0280d7f1b6349e4b1f1fe741d0bba98fa9f7",
"de6b8a44490a73bf47514bb137b5195abeef3ae958a311bbc80f134dc8321e4e",
"d3baab88b0d9fbfde54ad071408f3cd6b37... | 1 |
pubchem:720704 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O | 1b3ab4569e55d9e51030329113c77fe0b0096cac5df6dc49cb73651b00891f60 | [
"COc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3[N+](=O)[O-])C(=O)NC2=S)cc1",
"O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc2c(c1)OCCO2",
"Cc1cc(S(=O)(=O)NC2CCCC2)ccc1F",
"CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1[N+](=O)[O-]",
"Cc1cc(C)c2[nH]c(=O)cc(-c3ccc([N+](=O)[O-])cc3)c2c1",
"O=C(Nc1ccc([N+](=O)[O-])cc1... | [
"bbe2988cac0b721a1a1430886a4abe86586b4026d4aaa1e3288ac5e3afd25231",
"05544d332e560c301a654eb072cde2f25fe43bac508eebde7309caccb11724b1",
"61a2a2261924057e4cb467ca8611d7b4121dd8feb1976f014ca8cec893ec3a13",
"3eb0557f8cc7764ba2e9b6c8e13371caec88b35a6905d194409c3bc34d953597",
"0ada3152a042d483909e663bd8b76e32cf2... | 1 |
pubchem:720704 | O=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 | ffbf078dc9b66803d85e8e59fee53e85b426768a7ef829f83a2a7d1ea6d804fa | [
"COc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3[N+](=O)[O-])C(=O)NC2=S)cc1",
"O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc2c(c1)OCCO2",
"Cc1cc(S(=O)(=O)NC2CCCC2)ccc1F",
"CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1[N+](=O)[O-]",
"Cc1cc(C)c2[nH]c(=O)cc(-c3ccc([N+](=O)[O-])cc3)c2c1",
"O=C(Nc1ccc([N+](=O)[O-])cc1... | [
"bbe2988cac0b721a1a1430886a4abe86586b4026d4aaa1e3288ac5e3afd25231",
"05544d332e560c301a654eb072cde2f25fe43bac508eebde7309caccb11724b1",
"61a2a2261924057e4cb467ca8611d7b4121dd8feb1976f014ca8cec893ec3a13",
"3eb0557f8cc7764ba2e9b6c8e13371caec88b35a6905d194409c3bc34d953597",
"0ada3152a042d483909e663bd8b76e32cf2... | 1 |
pubchem:720704 | O=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 | ffbf078dc9b66803d85e8e59fee53e85b426768a7ef829f83a2a7d1ea6d804fa | [
"O=C(OCC(=O)N1CCOCC1)c1ccc(Cl)nc1",
"O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C2CCCC2)CC1",
"Cc1nnc2ccc(N3CCN(C(=O)c4ccccc4)CC3)nn12",
"C=C(C)CSc1nc2cc(Br)c(C)nc2[nH]1",
"CCCCCCC/C=N/Nc1nc(=O)c(Cc2ccccc2)n[nH]1",
"CC(C)(C)n1nc2c(c1NC(=O)Cc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2",
"O=C(NCC(c1cccs1)N1CCOCC1)C1CCN(S(... | [
"147b157f7d13c6ca2eadcdf330886fd098e79cf53afe211def88edfad60f3115",
"d8536051ff6df90aaf42ae933dca43f93287266fdf1a4c24d46977dd88c41b3e",
"adb8b76f112ca7470471b4920e42f59c209c32c63bcc522b1812e09cfc2a4575",
"428e15d856cca8ba7409ec499edb8468a72249c673507c5e6e61005a1c79fcfc",
"8c8d58982d525323653bf49e785c4a87608... | 1 |
pubchem:720704 | C1CSC2(N1)C1CC3CC(C1)CC2C3 | 3a959823c0a218424e69de5f54a3199c78870520dfb7fee9409db55949d63017 | [
"O=C(OCC(=O)N1CCOCC1)c1ccc(Cl)nc1",
"O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C2CCCC2)CC1",
"Cc1nnc2ccc(N3CCN(C(=O)c4ccccc4)CC3)nn12",
"C=C(C)CSc1nc2cc(Br)c(C)nc2[nH]1",
"CCCCCCC/C=N/Nc1nc(=O)c(Cc2ccccc2)n[nH]1",
"CC(C)(C)n1nc2c(c1NC(=O)Cc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2",
"O=C(NCC(c1cccs1)N1CCOCC1)C1CCN(S(... | [
"147b157f7d13c6ca2eadcdf330886fd098e79cf53afe211def88edfad60f3115",
"d8536051ff6df90aaf42ae933dca43f93287266fdf1a4c24d46977dd88c41b3e",
"adb8b76f112ca7470471b4920e42f59c209c32c63bcc522b1812e09cfc2a4575",
"428e15d856cca8ba7409ec499edb8468a72249c673507c5e6e61005a1c79fcfc",
"8c8d58982d525323653bf49e785c4a87608... | 1 |
pubchem:720704 | C1CSC2(N1)C1CC3CC(C1)CC2C3 | 3a959823c0a218424e69de5f54a3199c78870520dfb7fee9409db55949d63017 | [
"Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc[nH]c3=O)c2C)cc1",
"O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S+]2[O-]",
"CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc21",
"Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(S(C)(=O)=O)cc2)c1",
"C=CCn1c(CCC(O)COCCCCC)n[nH]c1=S",
"Cc1cccc(NS(=O)(=O)c2c(C)nc3scc... | [
"90ae8fd6975ce9a702ed09e99afcd6d7845ad6f33670d0a88d3697f5527173a5",
"646d340f7b99a55174de86d6f6796d6f69dd158138849f51e457729e6f090f86",
"4745b3724e3a982c0a74a4c02b514b231682e37a2ee8aac94c55ace413711136",
"fa0e5fb660c93a831ee094afbfc9e718b6a09ec6bbf80959844c724093a79e27",
"8cece83e03eae295d25bd5fc98cd40a4467... | 1 |
pubchem:720704 | CC(C)CCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21 | a657935770468637c4e4bbe03809f95c2a37235ca53cdb548ab29a944f5119d4 | [
"Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc[nH]c3=O)c2C)cc1",
"O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S+]2[O-]",
"CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc21",
"Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(S(C)(=O)=O)cc2)c1",
"C=CCn1c(CCC(O)COCCCCC)n[nH]c1=S",
"Cc1cccc(NS(=O)(=O)c2c(C)nc3scc... | [
"90ae8fd6975ce9a702ed09e99afcd6d7845ad6f33670d0a88d3697f5527173a5",
"646d340f7b99a55174de86d6f6796d6f69dd158138849f51e457729e6f090f86",
"4745b3724e3a982c0a74a4c02b514b231682e37a2ee8aac94c55ace413711136",
"fa0e5fb660c93a831ee094afbfc9e718b6a09ec6bbf80959844c724093a79e27",
"8cece83e03eae295d25bd5fc98cd40a4467... | 1 |
pubchem:720704 | CC(C)CCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21 | a657935770468637c4e4bbe03809f95c2a37235ca53cdb548ab29a944f5119d4 | [
"CC(NC(=O)CNC(=O)c1cccs1)c1cccc(C(F)(F)F)c1",
"NCCc1ccc(O)c(O)c1",
"COc1cc(C(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc(OC)c1OC",
"CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C",
"Nc1ccccc1SCC(=O)Nc1nccs1",
"CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1",
"Cc1csc(OCC(=O)Nc2ccc(C)c(C)c2)n1"
] | [
"a45a6ef1709a07c44e114642c821636bb8e670fd67258683528a8076d3cf0737",
"8c989074bc36c962545c6731cbb09a9bcead59d65b1aee4a0b8b096cffb8e510",
"ca5afd9b57e1e1ad390b2b40001ec8993917258bc64128386c476373cca8fd69",
"b9456bf597109352b0840ec6ad0e6fe13aa64cc4a4a5ab7d6a9c245ac2339b1c",
"f961c786ba4471b8269bd1b953471ffaa51... | 1 |
pubchem:720704 | O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | fd5d99fb0056ade73373846fa4a07afa85d87c691d92fe1c692520fb2acbbe8c | [
"CC(NC(=O)CNC(=O)c1cccs1)c1cccc(C(F)(F)F)c1",
"NCCc1ccc(O)c(O)c1",
"COc1cc(C(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc(OC)c1OC",
"CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C",
"Nc1ccccc1SCC(=O)Nc1nccs1",
"CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1",
"Cc1csc(OCC(=O)Nc2ccc(C)c(C)c2)n1"
] | [
"a45a6ef1709a07c44e114642c821636bb8e670fd67258683528a8076d3cf0737",
"8c989074bc36c962545c6731cbb09a9bcead59d65b1aee4a0b8b096cffb8e510",
"ca5afd9b57e1e1ad390b2b40001ec8993917258bc64128386c476373cca8fd69",
"b9456bf597109352b0840ec6ad0e6fe13aa64cc4a4a5ab7d6a9c245ac2339b1c",
"f961c786ba4471b8269bd1b953471ffaa51... | 1 |
pubchem:720704 | O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | fd5d99fb0056ade73373846fa4a07afa85d87c691d92fe1c692520fb2acbbe8c | [
"Cc1cccc(C=NNC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)n1",
"CC(NC(=O)Cc1ccccc1)c1ccccc1",
"CCN(C(=O)CSc1nnc(NC2CCCCC2)s1)C1CCS(=O)(=O)C1",
"Cc1cc(-c2n[nH]c(=S)o2)c(C)n1-c1ccccc1",
"COC(=O)C1CCN(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)CC1",
"CCc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1",
"COc1cc(C(C)=O)ccc... | [
"1e89b6298d4b874d9a28120f22d3a4a3e1851a776a4e70cb828ee019471203fa",
"40946cb850f15b96afad586df1302b31b881b9b999ad33e4ca50651660dcc7db",
"af7c99ad9863cbed5b58c5d25a4f06146ef849b60a9fddaa9f4247572b0fd20b",
"710fbddf0924845a47952eed4f58bf21bf02565cd4ceb85d4867a86292595751",
"cbf551d06156a437cf27256c927dadec714... | 1 |
pubchem:720704 | Cc1cc(C)n2nc(SCC(=O)N3CCC(C(=O)O)CC3)nc2n1 | 75c6becbea22211ec5ec1566052818da0179d782aa2af9a1d6aef21088c9d246 | [
"Cc1cccc(C=NNC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)n1",
"CC(NC(=O)Cc1ccccc1)c1ccccc1",
"CCN(C(=O)CSc1nnc(NC2CCCCC2)s1)C1CCS(=O)(=O)C1",
"Cc1cc(-c2n[nH]c(=S)o2)c(C)n1-c1ccccc1",
"COC(=O)C1CCN(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)CC1",
"CCc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1",
"COc1cc(C(C)=O)ccc... | [
"1e89b6298d4b874d9a28120f22d3a4a3e1851a776a4e70cb828ee019471203fa",
"40946cb850f15b96afad586df1302b31b881b9b999ad33e4ca50651660dcc7db",
"af7c99ad9863cbed5b58c5d25a4f06146ef849b60a9fddaa9f4247572b0fd20b",
"710fbddf0924845a47952eed4f58bf21bf02565cd4ceb85d4867a86292595751",
"cbf551d06156a437cf27256c927dadec714... | 1 |
pubchem:720704 | Cc1cc(C)n2nc(SCC(=O)N3CCC(C(=O)O)CC3)nc2n1 | 75c6becbea22211ec5ec1566052818da0179d782aa2af9a1d6aef21088c9d246 | [
"O=C1Nc2ccccc2C1=Nc1ccc(Cl)cc1",
"CSc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1",
"O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NCC1CCCO1",
"CC(=O)N=C1NN(C(C)=O)C(C)(CCS(=O)(=O)c2ccc(Br)cc2)S1",
"Cc1c(C(=O)O)cccc1-n1c(C)cc(C=O)c1C",
"CCOC(=O)C1(C)CCCCN1C(=O)c1ccc(F)c(C)c1",
"O=C1NCCN1CCNS(=O)(=O)c1ccc(F)c(Cl)c1"
] | [
"ce9bfd98316a9a86bee66d890d05f8773cc01f6ec4454b8e81b5beaa1f5a9974",
"0e414aede7cf9e818bee9ed96b3632080ad43bb9ecf0503c00651da9bea4536b",
"eb2265f8f730190732d350db09dd6aebceb887707d6d354896972df15a0c6c3e",
"30f36b46b61459e8ce85a19eebe36ed28d19f28bd06e01a446d73ddf7fd0a544",
"95c2c990ad691783560b497644bef8b1124... | 1 |
pubchem:720704 | Cc1nc2ccccc2nc1CC(O)(c1ccccc1)c1ccccc1 | febc58fc485c3b233332598dde89d4f3d14661e67b06f0959874768763abc6a0 | [
"O=C1Nc2ccccc2C1=Nc1ccc(Cl)cc1",
"CSc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1",
"O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NCC1CCCO1",
"CC(=O)N=C1NN(C(C)=O)C(C)(CCS(=O)(=O)c2ccc(Br)cc2)S1",
"Cc1c(C(=O)O)cccc1-n1c(C)cc(C=O)c1C",
"CCOC(=O)C1(C)CCCCN1C(=O)c1ccc(F)c(C)c1",
"O=C1NCCN1CCNS(=O)(=O)c1ccc(F)c(Cl)c1"
] | [
"ce9bfd98316a9a86bee66d890d05f8773cc01f6ec4454b8e81b5beaa1f5a9974",
"0e414aede7cf9e818bee9ed96b3632080ad43bb9ecf0503c00651da9bea4536b",
"eb2265f8f730190732d350db09dd6aebceb887707d6d354896972df15a0c6c3e",
"30f36b46b61459e8ce85a19eebe36ed28d19f28bd06e01a446d73ddf7fd0a544",
"95c2c990ad691783560b497644bef8b1124... | 1 |
pubchem:720704 | Cc1nc2ccccc2nc1CC(O)(c1ccccc1)c1ccccc1 | febc58fc485c3b233332598dde89d4f3d14661e67b06f0959874768763abc6a0 | [
"O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ncc(Cl)cc1Cl",
"CC(=O)c1ccc(OC(=O)C2c3ccccc3Oc3ccccc32)cc1",
"O=[N+]([O-])c1ccc(/C=N\\NS(=O)(=O)c2ccc(F)cc2)o1",
"N#CC1(Nc2ccc(Br)cc2)CCCC1",
"CC(C)CC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1",
"CCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(CCN(C)C)CC1",
"Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C3... | [
"cd72c6f365a5cd598e06d4d0510c9e5f4cbe6d47fa95d78b50639228c96fc2e2",
"2bf4b19a2898cddf7c1db6f5ca80e91f0eef6db1f43540df974e2be3638fae5e",
"f514af6b76399516c3fa36cfeef3518b270e950c48ddfc161149ec38c6f86165",
"7c87a619dd29f4c7b3f7ebc42c777691b8988576ba7c775f76b1e8a0b9fc3f80",
"a388ac046efd31099260125e0836a75b899... | 1 |
pubchem:720704 | O=C(c1cccs1)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 | 0f9c56667a1b49165e6f8ae862b5dee3c69a8cef790418f4e430f1c083d9abc1 | [
"O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ncc(Cl)cc1Cl",
"CC(=O)c1ccc(OC(=O)C2c3ccccc3Oc3ccccc32)cc1",
"O=[N+]([O-])c1ccc(/C=N\\NS(=O)(=O)c2ccc(F)cc2)o1",
"N#CC1(Nc2ccc(Br)cc2)CCCC1",
"CC(C)CC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1",
"CCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(CCN(C)C)CC1",
"Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C3... | [
"cd72c6f365a5cd598e06d4d0510c9e5f4cbe6d47fa95d78b50639228c96fc2e2",
"2bf4b19a2898cddf7c1db6f5ca80e91f0eef6db1f43540df974e2be3638fae5e",
"f514af6b76399516c3fa36cfeef3518b270e950c48ddfc161149ec38c6f86165",
"7c87a619dd29f4c7b3f7ebc42c777691b8988576ba7c775f76b1e8a0b9fc3f80",
"a388ac046efd31099260125e0836a75b899... | 1 |
pubchem:720704 | O=C(c1cccs1)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 | 0f9c56667a1b49165e6f8ae862b5dee3c69a8cef790418f4e430f1c083d9abc1 | [
"CC1(C)OC(=O)C(C(c2ccccc2)C(C#N)C(N)=O)C(=O)O1",
"Cc1nn(Cc2cccc(C(=O)NCC(C)C)c2)c(C)c1Br",
"Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCC2)cc1",
"O=C(NCCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F",
"COc1ccc2[nH]cc(CCNC(=S)NCCc3ccccc3)c2c1",
"C(=N/Nc1nc2ccccc2[nH]1)\\c1ccc2ncccc2c1",
"O=C(Nc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O"
... | [
"bb61713e14bb25e3f9a1091f87f4437837a44e3dc592b8c006b9d8555289d624",
"8ce75960ab632bfee2b8523b6557b25d8b7851c65ee0fb75e4e00605e710d1ff",
"7f23762b78b1fcec1991532c468b6ba0edd53cf8b8bde65798ed020e5b4392fd",
"8f0e1ad5d8ee8e16d714b19244bd4a79731ead79e7d4eea85e114b1a4bc7ebe5",
"08259aa86fe3d9bfd068640a028bade3773... | 1 |
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