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:778 | O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccccn1 | 4d2a1e97dd6fb50f1eba772a6995e4bcf951a4887f35ccc58624af33b0158304 | [
"O=c1c(C=Nc2ccc(Cl)cc2)c[nH]n1-c1cccc(Cl)n1",
"CC(C)(C)NC(=O)COC(=O)c1cncc(Br)c1",
"CCOc1ccc(-n2nnc3c(=O)n(CC(=O)c4ccccc4)cnc32)cc1",
"CCCCCC=C(C)c1sc(=S)[nH]c1O",
"Cc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1",
"Fc1ccccc1N1CCN(CCCNc2ccc3nncn3n2)CC1",
"Cc1cc(C(F)(F)F)n2nc(-c3sccc3-n3cccc3)cc2n1"
] | [
"b2614153c0b9dc06e805be9798b36cc02e3984a3ff758bc21dddff0ee6e7ceca",
"44d5f6c31996d407ceb47495d4b09146cf1e04de0f0513e04f58c4c800b1a73d",
"52af1803960bb5a71e9ad25fa693eab406499594aa376532a151d62f3e500062",
"1d26c71dc8226a1f85185ccc14c1cdc0ee568db182a915fd585ec9c80b2f31f9",
"7697673e1b1c21058b26ce2e75bf97c5651... | 1 |
pubchem:778 | O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccccn1 | 4d2a1e97dd6fb50f1eba772a6995e4bcf951a4887f35ccc58624af33b0158304 | [
"CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1",
"CCC(C)N=Cc1c(O)[nH]c(=O)n(-c2ccccc2)c1=O",
"N#CC(=Cc1ccc(F)cc1)c1n[nH]c(Cn2cncn2)n1",
"CCN(CC)C(=O)CSc1nc(=O)c2ccccc2[nH]1",
"O=C(NC(C(=O)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2)C1CCCCC1",
"CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1... | [
"5fb151b49d8374c8c1659deded558aeb534ca850de74c135452d71338283c9ba",
"33d1fd1aa8c96f7ca5d2e63cf4aa228266f69bcc08c95b06774b61793079e4f1",
"2e26380ddab3f2e83976f24c86d92319365d0673b06bae24ff06347708c68e85",
"211f6f9bbda2af832abf9bed4b4c8765eeb3346b5d6bbd219d2a3116aa197833",
"4bcfd24c3ab4bac5b308caf1433a93176fa... | 1 |
pubchem:778 | CCNC(=O)CCCOc1ccc(Cl)cc1Cl | 84222944f51501f0716c474e63c3fbd195cf9ab7225d07f5e71d46cfe61dfef5 | [
"CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1",
"CCC(C)N=Cc1c(O)[nH]c(=O)n(-c2ccccc2)c1=O",
"N#CC(=Cc1ccc(F)cc1)c1n[nH]c(Cn2cncn2)n1",
"CCN(CC)C(=O)CSc1nc(=O)c2ccccc2[nH]1",
"O=C(NC(C(=O)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2)C1CCCCC1",
"CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1... | [
"5fb151b49d8374c8c1659deded558aeb534ca850de74c135452d71338283c9ba",
"33d1fd1aa8c96f7ca5d2e63cf4aa228266f69bcc08c95b06774b61793079e4f1",
"2e26380ddab3f2e83976f24c86d92319365d0673b06bae24ff06347708c68e85",
"211f6f9bbda2af832abf9bed4b4c8765eeb3346b5d6bbd219d2a3116aa197833",
"4bcfd24c3ab4bac5b308caf1433a93176fa... | 1 |
pubchem:778 | CCNC(=O)CCCOc1ccc(Cl)cc1Cl | 84222944f51501f0716c474e63c3fbd195cf9ab7225d07f5e71d46cfe61dfef5 | [
"Cc1nn(-c2ccccc2)c2c1C(=O)NC(=O)C(C)(C)C2",
"O=[n+]1c2c(n([O-])c3cc(Cl)ccc31)CCCC2",
"COc1ccc(-n2c(O)cc(N3CCCC4CCCCC43)c2O)cc1",
"O=C(Oc1cc(-c2ccccc2)no1)c1ccc(F)cc1",
"CC(C)C(CCNC(=O)CN1C(=O)c2ccccc2C1=O)c1ccco1",
"O=C1CCC/C1=c1\\s/c(=C\\c2cccnc2)c(=O)n1-c1ccccc1",
"CCOC(=O)C1CCCN(C(=O)Cc2ccc(C)cc2)C1"... | [
"0eee0fd30cf249328b01799dc78ca90dd4c598573bcc95cdc9d12bc119697861",
"2685d8e1843101a490b65a2ae8498a509c368fc245ef944eb9fad8191aa1e012",
"ac144a16c20aedb609540fcfdbc81e1ebb2cde66e1ad12f3a75b030395ce010b",
"c33afe76bfe35948fa69829ed9bb7acf4566dcb9de39bbbe6a4374a2d586879c",
"248e5bdac3c60cebf7f6e2746c7353584f3... | 1 |
pubchem:778 | CCOC(=O)c1ccc(-n2c(O)cc(N(C)CCc3ccc(OC)c(OC)c3)c2O)cc1 | 9135c2a4b8c0c668ae7b1b631aaba6117aa6a67e92c0b7f71c63a063559b26c3 | [
"Cc1nn(-c2ccccc2)c2c1C(=O)NC(=O)C(C)(C)C2",
"O=[n+]1c2c(n([O-])c3cc(Cl)ccc31)CCCC2",
"COc1ccc(-n2c(O)cc(N3CCCC4CCCCC43)c2O)cc1",
"O=C(Oc1cc(-c2ccccc2)no1)c1ccc(F)cc1",
"CC(C)C(CCNC(=O)CN1C(=O)c2ccccc2C1=O)c1ccco1",
"O=C1CCC/C1=c1\\s/c(=C\\c2cccnc2)c(=O)n1-c1ccccc1",
"CCOC(=O)C1CCCN(C(=O)Cc2ccc(C)cc2)C1"... | [
"0eee0fd30cf249328b01799dc78ca90dd4c598573bcc95cdc9d12bc119697861",
"2685d8e1843101a490b65a2ae8498a509c368fc245ef944eb9fad8191aa1e012",
"ac144a16c20aedb609540fcfdbc81e1ebb2cde66e1ad12f3a75b030395ce010b",
"c33afe76bfe35948fa69829ed9bb7acf4566dcb9de39bbbe6a4374a2d586879c",
"248e5bdac3c60cebf7f6e2746c7353584f3... | 1 |
pubchem:778 | CCOC(=O)c1ccc(-n2c(O)cc(N(C)CCc3ccc(OC)c(OC)c3)c2O)cc1 | 9135c2a4b8c0c668ae7b1b631aaba6117aa6a67e92c0b7f71c63a063559b26c3 | [
"Oc1cc(NNc2nc3ccccc3s2)c(O)n1-c1ccccc1",
"O=C(CSCc1n[nH]c(=O)[nH]1)NCCOc1cccc(Oc2ccccc2)c1",
"Cc1[nH]c(-c2ccco2)nc1C(=O)O",
"COCCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)C",
"Cc1cc(C)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1",
"CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(C)c2ccccc2)C1",
"O=C(NCCc1ccccn1)c1ccc(COc2ccccc2)o1"
] | [
"d2d5cec60af9d1d866025e60d6f0ae57d904ffdcb091892c2a83fbd79ed6a8eb",
"c5a815f2d62804c2ecc1f29e69bf769eb31558a94d0b002e3db3d57982fee2b3",
"6b45d14250eab33d088cff3a380d4e5aa167fde5d9b6d9ee239ba7e10a05549d",
"ff1d20913530b479c1138659b18164471e774f00aab3e5cbd84d4b01b362f383",
"89b0fd3c741291f455a148ac75e0e1e8254... | 1 |
pubchem:778 | CCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S | 06dd585ef2a39c6b813293e01127f5a2f7c9aaa83d5d3dd7839a1e848902e51f | [
"Oc1cc(NNc2nc3ccccc3s2)c(O)n1-c1ccccc1",
"O=C(CSCc1n[nH]c(=O)[nH]1)NCCOc1cccc(Oc2ccccc2)c1",
"Cc1[nH]c(-c2ccco2)nc1C(=O)O",
"COCCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)C",
"Cc1cc(C)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1",
"CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(C)c2ccccc2)C1",
"O=C(NCCc1ccccn1)c1ccc(COc2ccccc2)o1"
] | [
"d2d5cec60af9d1d866025e60d6f0ae57d904ffdcb091892c2a83fbd79ed6a8eb",
"c5a815f2d62804c2ecc1f29e69bf769eb31558a94d0b002e3db3d57982fee2b3",
"6b45d14250eab33d088cff3a380d4e5aa167fde5d9b6d9ee239ba7e10a05549d",
"ff1d20913530b479c1138659b18164471e774f00aab3e5cbd84d4b01b362f383",
"89b0fd3c741291f455a148ac75e0e1e8254... | 1 |
pubchem:778 | CCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S | 06dd585ef2a39c6b813293e01127f5a2f7c9aaa83d5d3dd7839a1e848902e51f | [
"COc1ccc2[nH]c3c(c2c1)CN(C)CC3",
"Cc1ccc(NC(=O)c2ccc(CSc3nccc(C)n3)cc2)cc1",
"O=c1c2cc(Br)ccc2nc(-c2cccc(C(F)(F)F)c2)n1O",
"COc1ccc(C2C(C(=O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)cc1OC",
"N=c1ncn(CC(O)CO)c2[nH]c(N3CCOCC3)nc12",
"CC(=O)C(C)Oc1ncn(-c2ccccc2)n1",
"COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1cc... | [
"6d2cd855fa1870cae61fad2c38c3dcd9bf62b96b42b44e1cfcfaa36e47f329e1",
"0aa5076b67d55a1e5666b3c9cd1e49c126cc2158d4e92ea07f01e74dad23ed1c",
"a65957deae740a9e42fc1706fb46e487554f71311d9f93b231635d616815f100",
"c113938008b7683e3268228d624e28d0ef0bdc8a4b9bc0e1540d4f239d5265a5",
"c3a023afed565b41bc435007c22c0de0381... | 1 |
pubchem:778 | CCCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2 | f1a2d01539e6186254af524262bc866b022e8c8a620769c36ab2bde41d0ab31e | [
"COc1ccc2[nH]c3c(c2c1)CN(C)CC3",
"Cc1ccc(NC(=O)c2ccc(CSc3nccc(C)n3)cc2)cc1",
"O=c1c2cc(Br)ccc2nc(-c2cccc(C(F)(F)F)c2)n1O",
"COc1ccc(C2C(C(=O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)cc1OC",
"N=c1ncn(CC(O)CO)c2[nH]c(N3CCOCC3)nc12",
"CC(=O)C(C)Oc1ncn(-c2ccccc2)n1",
"COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1cc... | [
"6d2cd855fa1870cae61fad2c38c3dcd9bf62b96b42b44e1cfcfaa36e47f329e1",
"0aa5076b67d55a1e5666b3c9cd1e49c126cc2158d4e92ea07f01e74dad23ed1c",
"a65957deae740a9e42fc1706fb46e487554f71311d9f93b231635d616815f100",
"c113938008b7683e3268228d624e28d0ef0bdc8a4b9bc0e1540d4f239d5265a5",
"c3a023afed565b41bc435007c22c0de0381... | 1 |
pubchem:778 | CCCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2 | f1a2d01539e6186254af524262bc866b022e8c8a620769c36ab2bde41d0ab31e | [
"Cc1cc(NC(=O)CCC(=O)N(c2cccnc2)C(C(=O)NC2CCCC2)c2ccccc2)no1",
"COc1cc(=O)[nH]c(SCc2c(F)c(F)c(F)c(F)c2F)n1",
"Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(Cl)cc1",
"CN1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1",
"O=C(c1ccc(F)cc1F)N1CCN(c2ncccn2)CC1",
"CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(Br)o4)ccc3n2)CC1",
"N#C... | [
"b6afde8b3a1400fa9c702263d34ace2ed98346bbe26f4e2d9155edf9aecf747c",
"5735115d450728908a698679c6b97a17f5543b040e51c8402f379de1e80f4a3b",
"834b0b8eced964c705c4428a15a3681aed4c1bbc0de2335ed2a617fdc16782f6",
"318240897c8ece07c3f075b636b9f8da69d9c74e6685cc217ef8aa6bec45f9a7",
"924ab4f1f5ab827d4fa52b59ad56c4bb449... | 1 |
pubchem:778 | CCOC(=O)C1C(=O)NC(SCC(=O)OC)=C(C#N)C1c1ccccc1OCC | 888e46dedb692b20b8fdded6f367ebed153a471a86990eeb89b6bdb0a5a69e90 | [
"Cc1cc(NC(=O)CCC(=O)N(c2cccnc2)C(C(=O)NC2CCCC2)c2ccccc2)no1",
"COc1cc(=O)[nH]c(SCc2c(F)c(F)c(F)c(F)c2F)n1",
"Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(Cl)cc1",
"CN1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1",
"O=C(c1ccc(F)cc1F)N1CCN(c2ncccn2)CC1",
"CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(Br)o4)ccc3n2)CC1",
"N#C... | [
"b6afde8b3a1400fa9c702263d34ace2ed98346bbe26f4e2d9155edf9aecf747c",
"5735115d450728908a698679c6b97a17f5543b040e51c8402f379de1e80f4a3b",
"834b0b8eced964c705c4428a15a3681aed4c1bbc0de2335ed2a617fdc16782f6",
"318240897c8ece07c3f075b636b9f8da69d9c74e6685cc217ef8aa6bec45f9a7",
"924ab4f1f5ab827d4fa52b59ad56c4bb449... | 1 |
pubchem:778 | CCOC(=O)C1C(=O)NC(SCC(=O)OC)=C(C#N)C1c1ccccc1OCC | 888e46dedb692b20b8fdded6f367ebed153a471a86990eeb89b6bdb0a5a69e90 | [
"COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)Cn1nnc(-c2ccc(C)o2)n1",
"O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)N2CCCCC2)CC1",
"CCCCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1",
"COCCNc1cc(C)c(C#N)c2nc3ccccc3n12",
"CSc1nc(Sc2cccc(Cl)c2)c2ccccc2n1",
"Cc1ccc(S(=O)(=O)Nc2nncs2)cc1",
"Cc1ccc(C(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1"
] | [
"22b8ebc4b196041973dec60bebb01beba383ec9ef5f927469ec7dd14988a2c17",
"fc3f14191b37c41e0e2032a90749023c95e3d500fa501a8f0d807d861d99462d",
"004401b9825717123ecd6d845643941bee0da0b0e0d2dd2ec075883251f66dfe",
"81a018619b09238e3ee5b08bf3af7cda7eabeedf08e9698b16cfc36f62413a86",
"fe2337a8d125974571b611b0757877a2617... | 1 |
pubchem:778 | CN(C(=O)c1ccccc1Cl)C1CCCCC1 | 501f22308a9feee262383a5f845c426de85542912bcf0b02f596eb5d7176332c | [
"COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)Cn1nnc(-c2ccc(C)o2)n1",
"O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)N2CCCCC2)CC1",
"CCCCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1",
"COCCNc1cc(C)c(C#N)c2nc3ccccc3n12",
"CSc1nc(Sc2cccc(Cl)c2)c2ccccc2n1",
"Cc1ccc(S(=O)(=O)Nc2nncs2)cc1",
"Cc1ccc(C(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1"
] | [
"22b8ebc4b196041973dec60bebb01beba383ec9ef5f927469ec7dd14988a2c17",
"fc3f14191b37c41e0e2032a90749023c95e3d500fa501a8f0d807d861d99462d",
"004401b9825717123ecd6d845643941bee0da0b0e0d2dd2ec075883251f66dfe",
"81a018619b09238e3ee5b08bf3af7cda7eabeedf08e9698b16cfc36f62413a86",
"fe2337a8d125974571b611b0757877a2617... | 1 |
pubchem:778 | CN(C(=O)c1ccccc1Cl)C1CCCCC1 | 501f22308a9feee262383a5f845c426de85542912bcf0b02f596eb5d7176332c | [
"CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c1C",
"CCOc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1",
"O=C(CSc1ncccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"CCN1C(=O)C2(c3ccccc31)C(C(=O)c1ccc(C)o1)C(=O)C(=O)N2CCCN1CCOCC1",
"COc1cccc(C2c3c(cc(C)n(Cc4ccccn4)c3=O)OC(=N)C2C#N)c1OC",
"CCOC(=O)C1C(=N)Oc2cc(C)n(CCc3ccc(OC)... | [
"780da064f1b62bb0e10a4f375a22164035eac62c9405310910b2e575d22ad0a4",
"f26f3b5b41b590a27c9bd4a604d7a7a3292479c2ad25ff4f8a8ae3a6c4b0f3df",
"cb3326938a68c44a37910f2ceb93afcecfdec1aece6595200fecde8c0136fa24",
"12d4783e5c9a6bf75c8ddd61d942fc92ca84fecd4d1f64f1024f7d851907307f",
"345b94dfa7d02fec30acff720af88a4e4dc... | 1 |
pubchem:778 | CC(=O)Nc1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1 | d7f9c16e491eec98afc81ac5cbe79f12fa47d66341eb3a3a75ffaa123cfee85a | [
"CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c1C",
"CCOc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1",
"O=C(CSc1ncccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"CCN1C(=O)C2(c3ccccc31)C(C(=O)c1ccc(C)o1)C(=O)C(=O)N2CCCN1CCOCC1",
"COc1cccc(C2c3c(cc(C)n(Cc4ccccn4)c3=O)OC(=N)C2C#N)c1OC",
"CCOC(=O)C1C(=N)Oc2cc(C)n(CCc3ccc(OC)... | [
"780da064f1b62bb0e10a4f375a22164035eac62c9405310910b2e575d22ad0a4",
"f26f3b5b41b590a27c9bd4a604d7a7a3292479c2ad25ff4f8a8ae3a6c4b0f3df",
"cb3326938a68c44a37910f2ceb93afcecfdec1aece6595200fecde8c0136fa24",
"12d4783e5c9a6bf75c8ddd61d942fc92ca84fecd4d1f64f1024f7d851907307f",
"345b94dfa7d02fec30acff720af88a4e4dc... | 1 |
pubchem:778 | CC(=O)Nc1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1 | d7f9c16e491eec98afc81ac5cbe79f12fa47d66341eb3a3a75ffaa123cfee85a | [
"Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1",
"COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1",
"Cc1ccc(-c2csc(NN=CC=Cc3ccccc3)n2)cc1",
"CC(=O)C1C(=O)C(=O)N(C)C1c1ccccc1F",
"CC1CCCCN1C(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21",
"CSCCNC(=O)c1ccc(C(C)(C)C)cc1",
"CCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C#N)n... | [
"e0e54101a4a1a9b5944c7862543809789e1886ae85a2c22385282ed56fa0adce",
"e76df9200b495e7256c0aeab8eb64f6f756cd8454a0371c802bf89c28192f51d",
"ba253008835e33505216c38bfae5bc265839e2c65b3f0462b55ad0e99418c200",
"b27dfc551450cb9f3be9a7ca95d57f4ae2a9e664cb0906465e058905ffd7e743",
"d5606e5f11fa12dd524b836e9da31239822... | 1 |
pubchem:778 | Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1 | 79aa71ca8c16a874639698945d6e3ec62489344ae7287be75c4f817c9877219a | [
"Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1",
"COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1",
"Cc1ccc(-c2csc(NN=CC=Cc3ccccc3)n2)cc1",
"CC(=O)C1C(=O)C(=O)N(C)C1c1ccccc1F",
"CC1CCCCN1C(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21",
"CSCCNC(=O)c1ccc(C(C)(C)C)cc1",
"CCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C#N)n... | [
"e0e54101a4a1a9b5944c7862543809789e1886ae85a2c22385282ed56fa0adce",
"e76df9200b495e7256c0aeab8eb64f6f756cd8454a0371c802bf89c28192f51d",
"ba253008835e33505216c38bfae5bc265839e2c65b3f0462b55ad0e99418c200",
"b27dfc551450cb9f3be9a7ca95d57f4ae2a9e664cb0906465e058905ffd7e743",
"d5606e5f11fa12dd524b836e9da31239822... | 1 |
pubchem:778 | Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1 | 79aa71ca8c16a874639698945d6e3ec62489344ae7287be75c4f817c9877219a | [
"O=C(CSc1nnc(-c2ccc(F)cc2)o1)c1ccc2c(c1)OCCO2",
"COc1ccc(Cn2c(SC)nc3ccccc32)cc1[N+](=O)[O-]",
"OCC(CO)(CO)N=Cc1c(O)ccc2ccccc12",
"CN1CCC(=NNC(=O)C(=O)NC2CCCCC2)CC1",
"O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1",
"O=C(NCc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1",
"CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1"
] | [
"138ca9d088aa3582d5163bea64f2753d11259efc06baec196f26dd98e3bbe8f9",
"d06270cee9608ccd00f8a5f0319203db48c2bed0dd9c7544f34a1e2506794e64",
"171afac0cc863792b04fe94463b1005cc78625f518b4914a9645b8026381201e",
"7bdef4a33400d9d04ebed04291c387234c5b6566491130e7812adb13d3746b60",
"d443ebe0cef1edf88a4074c153b8c331a4a... | 1 |
pubchem:778 | CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2[nH]c1=O | 87f2717857a03742264dd30a0e55dcaf8e62c72361dba70d1dbce6db7fb86887 | [
"O=C(CSc1nnc(-c2ccc(F)cc2)o1)c1ccc2c(c1)OCCO2",
"COc1ccc(Cn2c(SC)nc3ccccc32)cc1[N+](=O)[O-]",
"OCC(CO)(CO)N=Cc1c(O)ccc2ccccc12",
"CN1CCC(=NNC(=O)C(=O)NC2CCCCC2)CC1",
"O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1",
"O=C(NCc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1",
"CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1"
] | [
"138ca9d088aa3582d5163bea64f2753d11259efc06baec196f26dd98e3bbe8f9",
"d06270cee9608ccd00f8a5f0319203db48c2bed0dd9c7544f34a1e2506794e64",
"171afac0cc863792b04fe94463b1005cc78625f518b4914a9645b8026381201e",
"7bdef4a33400d9d04ebed04291c387234c5b6566491130e7812adb13d3746b60",
"d443ebe0cef1edf88a4074c153b8c331a4a... | 1 |
pubchem:778 | CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2[nH]c1=O | 87f2717857a03742264dd30a0e55dcaf8e62c72361dba70d1dbce6db7fb86887 | [
"Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1",
"CCCc1nc(SCC(=O)Nc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1",
"C=CCOc1ccc(C=CC(C)=NO)cc1",
"CC(OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ncc(Cl)cc1Cl",
"CCCCOc1ccc(NC(=O)c2cnc(C)cn2)cc1",
"COC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2",
"COc1cc2c(cc1OC)CN(CC(=O... | [
"a5a2bfd6cf06f8f45abfcc9000a95793edd0e5ec126072c8f14e57e1bd2a8634",
"d064141a82c5d4d0d9c7e8d5429a306f78cb6a04dcd8f1fe7f467275fb9fbfbc",
"714c91613aeef27589b966e466be0962723dd8234ad75169e9c0934308b27267",
"4504cee1219a3a036c8e27257baebdce2bc82deb417260f998eb659f13a126ea",
"fe6b91b05d7bda7755206dbed6dffdd1351... | 1 |
pubchem:778 | COc1ccc(-n2c(C)cc(C(=O)Cn3c(NCCO)nc4ccccc43)c2C)cc1 | b45aa795b68837f2436dcf1d7e04abc5c2f6e5387a0460ee8adeff1032707d9c | [
"Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1",
"CCCc1nc(SCC(=O)Nc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1",
"C=CCOc1ccc(C=CC(C)=NO)cc1",
"CC(OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ncc(Cl)cc1Cl",
"CCCCOc1ccc(NC(=O)c2cnc(C)cn2)cc1",
"COC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2",
"COc1cc2c(cc1OC)CN(CC(=O... | [
"a5a2bfd6cf06f8f45abfcc9000a95793edd0e5ec126072c8f14e57e1bd2a8634",
"d064141a82c5d4d0d9c7e8d5429a306f78cb6a04dcd8f1fe7f467275fb9fbfbc",
"714c91613aeef27589b966e466be0962723dd8234ad75169e9c0934308b27267",
"4504cee1219a3a036c8e27257baebdce2bc82deb417260f998eb659f13a126ea",
"fe6b91b05d7bda7755206dbed6dffdd1351... | 1 |
pubchem:778 | COc1ccc(-n2c(C)cc(C(=O)Cn3c(NCCO)nc4ccccc43)c2C)cc1 | b45aa795b68837f2436dcf1d7e04abc5c2f6e5387a0460ee8adeff1032707d9c | [
"Oc1c2c(c(O)n1CN(Cc1ccco1)Cn1c(O)c3c(c1O)CC(Cl)=CC3)CC(Cl)=CC2",
"C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NN=Cc1cccc(O)c1",
"O=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2cccs2)C1",
"FC(F)(F)c1nnc(-c2ccccc2)nc1N1CCOCC1",
"Cc1cccc(Nc2ncc(O)n2CCc2ccccc2)c1",
"Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1",
"CCN(CC)C(=O)CSc1nnc(-c2cnccn2)... | [
"de0f01233a3faac37ace39b8cc0d35e4837c5945868f7128d1e25a56e0abbb74",
"60f7b8e9beeeefe3d467e7acff8d69692c1693a3d7a4ab7e9c81d980e273b242",
"23629fbbd926df357e57bd75cc3bddee3ca29be307f5b7ef596097b24927a347",
"f76122c180c703d5810e29aee6ab2db17502e51a109e75b7237d76a1fb22b0d7",
"0b4992dc89b612e2e2af37b60f45e049c38... | 1 |
pubchem:778 | COc1ccc(OCCOC(=O)c2cccc(-n3cnnn3)c2)cc1 | 9a7ac4f653ffc9dd4cba13662a2e3a8d3db2d735858fe6d9980a1ebed9ca4501 | [
"Oc1c2c(c(O)n1CN(Cc1ccco1)Cn1c(O)c3c(c1O)CC(Cl)=CC3)CC(Cl)=CC2",
"C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NN=Cc1cccc(O)c1",
"O=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2cccs2)C1",
"FC(F)(F)c1nnc(-c2ccccc2)nc1N1CCOCC1",
"Cc1cccc(Nc2ncc(O)n2CCc2ccccc2)c1",
"Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1",
"CCN(CC)C(=O)CSc1nnc(-c2cnccn2)... | [
"de0f01233a3faac37ace39b8cc0d35e4837c5945868f7128d1e25a56e0abbb74",
"60f7b8e9beeeefe3d467e7acff8d69692c1693a3d7a4ab7e9c81d980e273b242",
"23629fbbd926df357e57bd75cc3bddee3ca29be307f5b7ef596097b24927a347",
"f76122c180c703d5810e29aee6ab2db17502e51a109e75b7237d76a1fb22b0d7",
"0b4992dc89b612e2e2af37b60f45e049c38... | 1 |
pubchem:778 | COc1ccc(OCCOC(=O)c2cccc(-n3cnnn3)c2)cc1 | 9a7ac4f653ffc9dd4cba13662a2e3a8d3db2d735858fe6d9980a1ebed9ca4501 | [
"COc1ccc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)cc1OC",
"CCSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1",
"O=C(Nc1nccs1)c1ccc(Cl)cc1[N+](=O)[O-]",
"O=C(Nc1ccccc1)NC1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCCCC1",
"CCn1c2c(c3ccc(OC)cc31)CCCC2=O",
"CCn1c(=O)cc(OCC(=O)N(C)C2CCCCC2)c2ccccc21",
"c1ccc(-c2nnc(OCCN3CCOCC3)c3c... | [
"9ee4b2a820a2a5384d604be05e895592a36f912425bf543ff8bb7f6dbda57bff",
"b56ff3cbff7c2a4f9d2aa29071efe3c6e671a96b1ae98ae374ab760bd2ee2ab8",
"97494520a56df0db93f726ebab7278319c8359f755bf095f6fce619c2488d74f",
"ac5a9a9c69bb81ff6222f62917ab1f3d0d332c35ba908ac4d4d5dc93f9deec58",
"a036522ca0c98ad057a746862ead9dbfa8e... | 1 |
pubchem:778 | O=c1[nH]c(CSc2nnc(-c3cccnc3)n2C2CCCCC2)nc2ccccc12 | ceeb0e6a563c002a5430ff86f87a364070281762c94d88963e6b723d3b6e8846 | [
"COc1ccc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)cc1OC",
"CCSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1",
"O=C(Nc1nccs1)c1ccc(Cl)cc1[N+](=O)[O-]",
"O=C(Nc1ccccc1)NC1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCCCC1",
"CCn1c2c(c3ccc(OC)cc31)CCCC2=O",
"CCn1c(=O)cc(OCC(=O)N(C)C2CCCCC2)c2ccccc21",
"c1ccc(-c2nnc(OCCN3CCOCC3)c3c... | [
"9ee4b2a820a2a5384d604be05e895592a36f912425bf543ff8bb7f6dbda57bff",
"b56ff3cbff7c2a4f9d2aa29071efe3c6e671a96b1ae98ae374ab760bd2ee2ab8",
"97494520a56df0db93f726ebab7278319c8359f755bf095f6fce619c2488d74f",
"ac5a9a9c69bb81ff6222f62917ab1f3d0d332c35ba908ac4d4d5dc93f9deec58",
"a036522ca0c98ad057a746862ead9dbfa8e... | 1 |
pubchem:778 | O=c1[nH]c(CSc2nnc(-c3cccnc3)n2C2CCCCC2)nc2ccccc12 | ceeb0e6a563c002a5430ff86f87a364070281762c94d88963e6b723d3b6e8846 | [
"O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1",
"CCOc1ccc(C(=O)NCCCN(CC)CC)cc1",
"CNC(=O)c1ccccc1[S+]([O-])c1ccccc1C#N",
"COc1cccc(C=Nc2cccnc2)c1O",
"CSCCC(NC(=O)C1CCC(C)CC1)C(=O)O",
"COc1ccc(OC)c(N=c2oc3c(OC)cccc3cc2C(=O)NCc2ccco2)c1",
"CC(C)COc1ccc(CSCCNC(=S)Nc2ccccc2)cc1"
] | [
"09c1844b3e7be640535423a22a37c8b38d6930e0eb2936ca611dece48d5d290c",
"42f9cabb1583b068dd9c395c67ec0397541f256610f5ef0d83c91d1753a3dfa6",
"26a423db2d7fef46832844a0662a453fe1292173a940f0c5a728a7313ad15b11",
"6da6cc4a930a4888d52d6f61d5dcc383497f5b0861ff0089f38cd35240416fb6",
"3c734ef6d6081cc742e5c799a13eeb15b09... | 1 |
pubchem:778 | COc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1O | ca2cc66ba258f4c2c7bc4f45aacd0dadc0bcca4295cf4e2f538b5c44915263ef | [
"O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1",
"CCOc1ccc(C(=O)NCCCN(CC)CC)cc1",
"CNC(=O)c1ccccc1[S+]([O-])c1ccccc1C#N",
"COc1cccc(C=Nc2cccnc2)c1O",
"CSCCC(NC(=O)C1CCC(C)CC1)C(=O)O",
"COc1ccc(OC)c(N=c2oc3c(OC)cccc3cc2C(=O)NCc2ccco2)c1",
"CC(C)COc1ccc(CSCCNC(=S)Nc2ccccc2)cc1"
] | [
"09c1844b3e7be640535423a22a37c8b38d6930e0eb2936ca611dece48d5d290c",
"42f9cabb1583b068dd9c395c67ec0397541f256610f5ef0d83c91d1753a3dfa6",
"26a423db2d7fef46832844a0662a453fe1292173a940f0c5a728a7313ad15b11",
"6da6cc4a930a4888d52d6f61d5dcc383497f5b0861ff0089f38cd35240416fb6",
"3c734ef6d6081cc742e5c799a13eeb15b09... | 1 |
pubchem:778 | COc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1O | ca2cc66ba258f4c2c7bc4f45aacd0dadc0bcca4295cf4e2f538b5c44915263ef | [
"CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C",
"Cc1oc2ccc(OCc3ccccc3F)cc2c1C(=O)O",
"COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)C3c3cccs3)oc12",
"CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21",
"Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C2(C(=O)NC3CCCCC3)CCCC2)no1",
"CC1CCCC(NC(=O)CCn2c(=O)oc3ccccc32)... | [
"27e101197fb0875111355a68ca8355344342e578b4e846096138f25d92e6c699",
"2f583823c764a8d517f381f854025af6747cd9d68458df36ecbda896eccab3cb",
"550aed7e483c4ee9573a4148206a04c015a01f04b51b1ca895179c0e4395eadc",
"628fa14b766b269128098057657579c30a80108baaa2395b4a22a0e6685bc0db",
"6e97e47cd8933ecd76217b2bada101d9eef... | 1 |
pubchem:778 | COC(=O)c1c(N)c(C#N)c2n1CCCCC2 | 0ed7ae931099de0425949b27f771faa5c87ca6ca65b04b5c71d39addab63f149 | [
"CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C",
"Cc1oc2ccc(OCc3ccccc3F)cc2c1C(=O)O",
"COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)C3c3cccs3)oc12",
"CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21",
"Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C2(C(=O)NC3CCCCC3)CCCC2)no1",
"CC1CCCC(NC(=O)CCn2c(=O)oc3ccccc32)... | [
"27e101197fb0875111355a68ca8355344342e578b4e846096138f25d92e6c699",
"2f583823c764a8d517f381f854025af6747cd9d68458df36ecbda896eccab3cb",
"550aed7e483c4ee9573a4148206a04c015a01f04b51b1ca895179c0e4395eadc",
"628fa14b766b269128098057657579c30a80108baaa2395b4a22a0e6685bc0db",
"6e97e47cd8933ecd76217b2bada101d9eef... | 1 |
pubchem:778 | COC(=O)c1c(N)c(C#N)c2n1CCCCC2 | 0ed7ae931099de0425949b27f771faa5c87ca6ca65b04b5c71d39addab63f149 | [
"CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)n2N)c1",
"O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCCC2",
"N=C(NOC(=O)/C=C/c1ccccc1)c1ccccc1",
"COc1cc2c(cc1OC)C(C(=O)NCc1ccco1)C1c3ccccc3CCN1C2=O",
"COc1cc(NC(O)=c2cc(O)nc3c2=C(O)CC(C)(C)C3)c(OC)cc1Cl",
"CCCCn1c(SCC(=O)NCCOC)nc2ccc(N3CCOCC3)cc2c1=O",
"Cc1oc(-c2cccc(Cl... | [
"793a344da846ddcb4312d35d4c222f8d060a16baf051d9a62e6b288356bd7599",
"feeafdb7290a7c3300593b8a014528cfabc201ee26905855069005b157b509bc",
"ead9ed792ecaa7b8f96a6b5579a45b8051291ebbf90391d6c3a8356b9ae59b1e",
"3c7e8b0e2f7d3436abf55eb5ee75b98cfdc4da6b8cb4e388642444a2ec86332c",
"910588a149aeb59f9468416651bcdd55d45... | 1 |
pubchem:837 | O=C(CN1C2=NCCN2c2ccccc21)c1ccc(Br)cc1 | b61c742f1fd8f1c69cfc514bcd13d3e4ddb1f2ae72292d1f93e42ed25055ee4e | [
"CCCCCCCCNc1ncnc2ccccc12",
"CC(C)(C)CC(C)(C)NCC(O)COc1c(F)cc(Br)cc1F",
"COc1cc2[nH]c(=O)c(C(=O)NCCCN3CCCCC3)c(O)c2cc1OC",
"CCOC(=O)c1cn2nc(-c3ccc(OCC)cc3)cc2nc1C1CCN(C(=O)OC(C)(C)C)CC1",
"COc1ccc2nc(NC(=O)c3ccc(Br)s3)sc2c1",
"CN(CC(O)COc1ccc(OCC(O)CN(C)C2CCCCC2)cc1)C1CCCCC1",
"CC(NC1CCCCC1)C(O)C12CC3CC(... | [
"98937828fa8ce1180db5e37950be628dd321823fff6dfd08d45b60c6868e13af",
"4ae09026cecbc1f923c5d036fe665982554be9e3b0c6f870034af9731fadb7a3",
"9f57a64778a099c0bbbbd2982144086eeb2b4b829e4222c97a0957e6528df8fb",
"c79aa749689dddd70036c3656fd37aafdfc1c25573fcabcdfc8aa66f4d9edc36",
"ff76c97faba918ddb7e1b98702af8513126... | 1 |
pubchem:837 | O=C(CN1C2=NCCN2c2ccccc21)c1ccc(Br)cc1 | b61c742f1fd8f1c69cfc514bcd13d3e4ddb1f2ae72292d1f93e42ed25055ee4e | [
"CC1CC(C)CN(Cc2nc(N)nc(Nc3ccccc3)n2)C1",
"O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2",
"COc1ccc(CCNCc2ccc(SC)cc2)cc1",
"CC(C)c1ccc(CNCc2ccccc2)cc1",
"COc1cccc(-c2cc(C(F)(F)F)nc(N3CCC(C)CC3)n2)c1",
"OC(Cc1ccccc1)(c1ccccc1)C1CN2CCC1CC2",
"CCC(C)(C)c1ccc(OCCN2C(=O)NC(C)(C)C2=O)cc1"
] | [
"4757690cc3420adc28c909b8e40e38457e03cdb8629bb798060a9048714fee76",
"0e6fbdf1bd889ed15b768e30f510aec0118ae3fdcd3238c002894ea9a44a65a5",
"76ea27fe67ffac384b0219ee5908b6969a1e724b63f548e229d7fa8ed2432cc3",
"c11ff592926c49097735eb34b5183f32a527d1156af8874839e2630eb60780fc",
"6505470f2b72bfa0ac4c65dd31f044c4844... | 1 |
pubchem:837 | CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN(C)C)c12 | 3d333293c677ff46c9bc36cc71b33de9f14d64812ed5b95cf13ad70ae6a224e2 | [
"CC1CC(C)CN(Cc2nc(N)nc(Nc3ccccc3)n2)C1",
"O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2",
"COc1ccc(CCNCc2ccc(SC)cc2)cc1",
"CC(C)c1ccc(CNCc2ccccc2)cc1",
"COc1cccc(-c2cc(C(F)(F)F)nc(N3CCC(C)CC3)n2)c1",
"OC(Cc1ccccc1)(c1ccccc1)C1CN2CCC1CC2",
"CCC(C)(C)c1ccc(OCCN2C(=O)NC(C)(C)C2=O)cc1"
] | [
"4757690cc3420adc28c909b8e40e38457e03cdb8629bb798060a9048714fee76",
"0e6fbdf1bd889ed15b768e30f510aec0118ae3fdcd3238c002894ea9a44a65a5",
"76ea27fe67ffac384b0219ee5908b6969a1e724b63f548e229d7fa8ed2432cc3",
"c11ff592926c49097735eb34b5183f32a527d1156af8874839e2630eb60780fc",
"6505470f2b72bfa0ac4c65dd31f044c4844... | 1 |
pubchem:837 | CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN(C)C)c12 | 3d333293c677ff46c9bc36cc71b33de9f14d64812ed5b95cf13ad70ae6a224e2 | [
"CC(=O)c1ccc2c(c1)c1ccccc1n2CC(C)C",
"CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)cc2)on1",
"O=C(Nc1nccs1)c1cc2c(s1)-c1ccccc1OC2",
"NCCCCCc1nnc(SCc2ccccc2Cl)o1",
"CCOc1ccc(C(O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc1",
"Cc1ccc(C2C3=C(NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)cc1",
"Cc1cc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)CCC5)c(C)o1"
] | [
"83a732bd1e797bd31d8a964f650edef8f177c08d695a1546d67c5e54044bb1f0",
"5750f454ff0c3ef7dae33b461b4f9d046c6da17aabd4bb2a1389cdf693b67309",
"26eeefb9310898151c9f5d7dc6cb2f42bf3ba882343a7ce21ab944f07a55d776",
"311dd544a4f26be6a759baf7a56e922254e24c4671f5b3f840e6824428582156",
"5afc538941d6ec177708e32d0b1ce43c4a0... | 1 |
pubchem:837 | CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N | b66f41d89750a3b45af11ff02d69b24645f6c6b63e7da5ec2a90aa2eca3c388a | [
"CC(=O)c1ccc2c(c1)c1ccccc1n2CC(C)C",
"CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)cc2)on1",
"O=C(Nc1nccs1)c1cc2c(s1)-c1ccccc1OC2",
"NCCCCCc1nnc(SCc2ccccc2Cl)o1",
"CCOc1ccc(C(O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc1",
"Cc1ccc(C2C3=C(NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)cc1",
"Cc1cc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)CCC5)c(C)o1"
] | [
"83a732bd1e797bd31d8a964f650edef8f177c08d695a1546d67c5e54044bb1f0",
"5750f454ff0c3ef7dae33b461b4f9d046c6da17aabd4bb2a1389cdf693b67309",
"26eeefb9310898151c9f5d7dc6cb2f42bf3ba882343a7ce21ab944f07a55d776",
"311dd544a4f26be6a759baf7a56e922254e24c4671f5b3f840e6824428582156",
"5afc538941d6ec177708e32d0b1ce43c4a0... | 1 |
pubchem:837 | CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N | b66f41d89750a3b45af11ff02d69b24645f6c6b63e7da5ec2a90aa2eca3c388a | [
"Cc1nc(NC(=O)c2ccc(Br)o2)sc1C",
"C=CCn1c(=N)n(CC(O)COc2ccc(OC)cc2)c2ccccc21",
"Cc1cc(C)cc(NC2=NC(N)=NC3(CCCCC3)N2)c1",
"CCOc1cc(CNCCCN2CCOCC2)ccc1OCC(=O)Nc1cccc2ccccc12",
"O=c1nc(N2CCCC2)nc(Nc2ccccc2)[nH]1",
"Cc1[nH]c(Nc2ccc(F)cc2)nc(=O)c1CCC(C)C",
"OC(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)cc1"
] | [
"7ebaa19cc132d588b95db4d52d1d6c34ff6258b50194e6f5456027d674ea73e2",
"d4a73b3c051abedb1ce21f31b83d5625fb35e627cdb459095b5e3046c15563cb",
"d9ac38611d09c8be4bcd2bcd2e2d2b47938085eb0e4c197d59c76f0d11a38fe2",
"4afe32d935397c85a00198235e4a95837fd03c9a403bd0f6f3dfaede0147fe1d",
"9ebc45b625438ead7ffb080eec9b6953a88... | 1 |
pubchem:837 | NCCCC(=O)N1c2ccccc2Sc2ccccc21 | 8677b6fb98c15cb253232fe66cc547a46bf3c31cbab5d858b34155ddced4f115 | [
"Cc1nc(NC(=O)c2ccc(Br)o2)sc1C",
"C=CCn1c(=N)n(CC(O)COc2ccc(OC)cc2)c2ccccc21",
"Cc1cc(C)cc(NC2=NC(N)=NC3(CCCCC3)N2)c1",
"CCOc1cc(CNCCCN2CCOCC2)ccc1OCC(=O)Nc1cccc2ccccc12",
"O=c1nc(N2CCCC2)nc(Nc2ccccc2)[nH]1",
"Cc1[nH]c(Nc2ccc(F)cc2)nc(=O)c1CCC(C)C",
"OC(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)cc1"
] | [
"7ebaa19cc132d588b95db4d52d1d6c34ff6258b50194e6f5456027d674ea73e2",
"d4a73b3c051abedb1ce21f31b83d5625fb35e627cdb459095b5e3046c15563cb",
"d9ac38611d09c8be4bcd2bcd2e2d2b47938085eb0e4c197d59c76f0d11a38fe2",
"4afe32d935397c85a00198235e4a95837fd03c9a403bd0f6f3dfaede0147fe1d",
"9ebc45b625438ead7ffb080eec9b6953a88... | 1 |
pubchem:837 | NCCCC(=O)N1c2ccccc2Sc2ccccc21 | 8677b6fb98c15cb253232fe66cc547a46bf3c31cbab5d858b34155ddced4f115 | [
"Cc1ccc(-c2nc(N(C)C3CCN(C)CC3)c3ccccc3n2)cc1",
"COc1ccc2c3c(cccc13)NN=C2C",
"C=CCNCCCCOc1c(Cl)cc(C)cc1Br",
"COC(=O)c1scc(C)c1N/N=C(\\C)c1ccc(F)cc1F",
"Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)C)C2",
"COC(CNc1cc(=O)oc2ccccc12)OC",
"c1ccc(C(OCCN2CCNCC2)c2ccccc2)cc1"
] | [
"8d81fdcdb4ef427ad765153e33bd4e83ee67796047318c28a640fc17f01ad8d6",
"d3eb787be09102e2b9e41bcd0c9cc366576fc2e19d519175c8308e660af6288d",
"59f536ab8296ce1999a24042c1981a5f49a8823b126a8fd28e4722809e61801f",
"2b6967f626dad34aa70e82cc678d97a5766868c7446c9ad68b5232c7f24ce50c",
"08ce2a7eb3e2aec648debbc59de42b74235... | 1 |
pubchem:837 | COc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1 | 8b8dfaa8a225a74e2c079fd0f5b951aea6ba089d75159e42a4b2c18aa293b7dc | [
"Cc1ccc(-c2nc(N(C)C3CCN(C)CC3)c3ccccc3n2)cc1",
"COc1ccc2c3c(cccc13)NN=C2C",
"C=CCNCCCCOc1c(Cl)cc(C)cc1Br",
"COC(=O)c1scc(C)c1N/N=C(\\C)c1ccc(F)cc1F",
"Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)C)C2",
"COC(CNc1cc(=O)oc2ccccc12)OC",
"c1ccc(C(OCCN2CCNCC2)c2ccccc2)cc1"
] | [
"8d81fdcdb4ef427ad765153e33bd4e83ee67796047318c28a640fc17f01ad8d6",
"d3eb787be09102e2b9e41bcd0c9cc366576fc2e19d519175c8308e660af6288d",
"59f536ab8296ce1999a24042c1981a5f49a8823b126a8fd28e4722809e61801f",
"2b6967f626dad34aa70e82cc678d97a5766868c7446c9ad68b5232c7f24ce50c",
"08ce2a7eb3e2aec648debbc59de42b74235... | 1 |
pubchem:837 | COc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1 | 8b8dfaa8a225a74e2c079fd0f5b951aea6ba089d75159e42a4b2c18aa293b7dc | [
"CCN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1",
"OCCN=c1cc(-c2ccccc2)oc2ccc(Cl)cc12",
"O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3ccccc3)c2c1",
"CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1",
"CCCN1C2=NCCN2c2cc(C)c(C)cc21",
"NCCCCCc1nnc(SC/C=C/c2ccccc2)o1",
"COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCCC4... | [
"f6288aee5c29cf334d9697ff0bb9e98c6e8693f7353e04af81dca03456255cf8",
"90280bc067ddb83684cd3f970adf09922e06f6b49c8af9102905ad8167df72be",
"63b9def6763de2a6973d74ec6e4b1643ee7d66f1d26c8f0d37a3cce0ae695b0c",
"72e5bc8669ea937f1a28def9a44dcc75fdca3d08cd9ea6acb40c65a8879ce538",
"4119e668452c6bd3cb96628fb28c1f17b97... | 1 |
pubchem:837 | CC(NCc1ccc(N(C)C)cc1)C1CC2CCC1C2 | 8cb1b98de5ad0a04770d5ed40e6adaeb26759bc81bd1ac4f8c77780ddaf84a1a | [
"CCN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1",
"OCCN=c1cc(-c2ccccc2)oc2ccc(Cl)cc12",
"O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3ccccc3)c2c1",
"CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1",
"CCCN1C2=NCCN2c2cc(C)c(C)cc21",
"NCCCCCc1nnc(SC/C=C/c2ccccc2)o1",
"COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCCC4... | [
"f6288aee5c29cf334d9697ff0bb9e98c6e8693f7353e04af81dca03456255cf8",
"90280bc067ddb83684cd3f970adf09922e06f6b49c8af9102905ad8167df72be",
"63b9def6763de2a6973d74ec6e4b1643ee7d66f1d26c8f0d37a3cce0ae695b0c",
"72e5bc8669ea937f1a28def9a44dcc75fdca3d08cd9ea6acb40c65a8879ce538",
"4119e668452c6bd3cb96628fb28c1f17b97... | 1 |
pubchem:837 | CC(NCc1ccc(N(C)C)cc1)C1CC2CCC1C2 | 8cb1b98de5ad0a04770d5ed40e6adaeb26759bc81bd1ac4f8c77780ddaf84a1a | [
"c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1",
"CCCCOC(=O)Cn1c(=N)n(CCC)c2ccccc21",
"O=C(c1cccc(F)c1)N1CCN(c2cccc(Cl)c2)CC1",
"COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1",
"COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4cccc(C)c4nc32)cc1",
"N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccco1",
"O=C(NCc1cccs1)c1cc2c(s1)CCCC2"
] | [
"4cf6e9514d39d0895ba13fe5cd0e0948a8345dee98e3f44d083236eec275957b",
"4a184cc0d20810bbf5ad7bdd33adb960d7f9adb8f50095c022f6743ad7900ac0",
"c491d36b1c951274a673b26914b8d9b8044246dcdf19d6eaf5e4660a838cf3ae",
"d14174b6eef93049a324927dcbf8ef5638624caa11e6eacfbc881104f427b9b8",
"312bb214f4bfb3b8972f43fbffb53a28d8e... | 1 |
pubchem:837 | COc1ccc(Nc2nc(N)nc(CN(C)C3CCCCC3)n2)cc1 | 77cadc82becd8e5d122930513644f07132ef8d9dbccebb4cd8a8042b390982f3 | [
"c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1",
"CCCCOC(=O)Cn1c(=N)n(CCC)c2ccccc21",
"O=C(c1cccc(F)c1)N1CCN(c2cccc(Cl)c2)CC1",
"COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1",
"COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4cccc(C)c4nc32)cc1",
"N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccco1",
"O=C(NCc1cccs1)c1cc2c(s1)CCCC2"
] | [
"4cf6e9514d39d0895ba13fe5cd0e0948a8345dee98e3f44d083236eec275957b",
"4a184cc0d20810bbf5ad7bdd33adb960d7f9adb8f50095c022f6743ad7900ac0",
"c491d36b1c951274a673b26914b8d9b8044246dcdf19d6eaf5e4660a838cf3ae",
"d14174b6eef93049a324927dcbf8ef5638624caa11e6eacfbc881104f427b9b8",
"312bb214f4bfb3b8972f43fbffb53a28d8e... | 1 |
pubchem:837 | COc1ccc(Nc2nc(N)nc(CN(C)C3CCCCC3)n2)cc1 | 77cadc82becd8e5d122930513644f07132ef8d9dbccebb4cd8a8042b390982f3 | [
"Cn1nc(SCC(=O)O)sc1=S",
"CCn1c(=N)n(CCOc2ccc(OC)cc2)c2ccccc21",
"COc1ccc(CN(C)C2CCCCC2)c(C)c1C",
"Cc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1",
"CCN(CC)CCOCCOc1cc(C)c(Cl)c(C)c1",
"Cc1ccc2[nH]c(=O)c3cc(C(=O)NCCN4CCN(C)CC4)sc3c2c1",
"COc1ccc(Nc2nc(N3CCCCC3)c3ccccc3n2)cc1"
] | [
"1f8488090f97f714c543891d1b391594f510697f8a04e123731d82b4475fc173",
"9a861f2e4d972edb45e4b1984707166d43f5638cbc777278fe3a3b999abea9a1",
"cd3b759909275124796ae5b8bcc042b8291152d4d2898c51d667f32b871be015",
"a49f16119f7ada1cb37d612af842428378321dae12ffd4c944145b12e841db85",
"fe955a05a91ba62f153bb46b061055aba98... | 1 |
pubchem:837 | CCN(CC)CCN=C1NCCn2c1cc1cc(OC)ccc12 | 03514f22a364479bfc7c9edc9f5ba9b2cc0acdfeba9c52d3961baa25333c29e3 | [
"Cn1nc(SCC(=O)O)sc1=S",
"CCn1c(=N)n(CCOc2ccc(OC)cc2)c2ccccc21",
"COc1ccc(CN(C)C2CCCCC2)c(C)c1C",
"Cc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1",
"CCN(CC)CCOCCOc1cc(C)c(Cl)c(C)c1",
"Cc1ccc2[nH]c(=O)c3cc(C(=O)NCCN4CCN(C)CC4)sc3c2c1",
"COc1ccc(Nc2nc(N3CCCCC3)c3ccccc3n2)cc1"
] | [
"1f8488090f97f714c543891d1b391594f510697f8a04e123731d82b4475fc173",
"9a861f2e4d972edb45e4b1984707166d43f5638cbc777278fe3a3b999abea9a1",
"cd3b759909275124796ae5b8bcc042b8291152d4d2898c51d667f32b871be015",
"a49f16119f7ada1cb37d612af842428378321dae12ffd4c944145b12e841db85",
"fe955a05a91ba62f153bb46b061055aba98... | 1 |
pubchem:837 | CCN(CC)CCN=C1NCCn2c1cc1cc(OC)ccc12 | 03514f22a364479bfc7c9edc9f5ba9b2cc0acdfeba9c52d3961baa25333c29e3 | [
"CCOc1ccc2[nH]c3ccc4nonc4c3c2c1",
"CCCCCCCCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1",
"COc1ccc(CSc2nnc(C)n2N)cc1",
"CN(C)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CN(C)C)cc2)cc1",
"CN1C2CCC1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2",
"CCCN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1",
"Cc1ccc(C)n1-c1sccc1C(=O)O"
... | [
"1b81dd203a78b79ef367f3c8fdae5dc2ed4817c09dc20ef275a15bdbf6da6ca4",
"ecc82803cf5a3e00de76a8cfc5635de5d29bbd11d0c6088b36989f65a02671d8",
"9b1e3c8b48d9da3578004c8b9f0402920e9d387631608cfe7f82ba8e73eaaca4",
"641651f8754a5744dafd4743d970292b46a0e8f8cb3694d166af5b28cd0c2828",
"c898869c68bf693b41b68f56aab0bdaa3d3... | 1 |
pubchem:837 | COc1ccc(/C=C/c2cc(-c3ccc(C)cc3)o[n+]2C)cc1 | 2668e7f38da57ecd540c9cd9690e2e783c3534aa8683404645b28c08340c5b0f | [
"CCOc1ccc2[nH]c3ccc4nonc4c3c2c1",
"CCCCCCCCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1",
"COc1ccc(CSc2nnc(C)n2N)cc1",
"CN(C)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CN(C)C)cc2)cc1",
"CN1C2CCC1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2",
"CCCN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1",
"Cc1ccc(C)n1-c1sccc1C(=O)O"
... | [
"1b81dd203a78b79ef367f3c8fdae5dc2ed4817c09dc20ef275a15bdbf6da6ca4",
"ecc82803cf5a3e00de76a8cfc5635de5d29bbd11d0c6088b36989f65a02671d8",
"9b1e3c8b48d9da3578004c8b9f0402920e9d387631608cfe7f82ba8e73eaaca4",
"641651f8754a5744dafd4743d970292b46a0e8f8cb3694d166af5b28cd0c2828",
"c898869c68bf693b41b68f56aab0bdaa3d3... | 1 |
pubchem:837 | COc1ccc(/C=C/c2cc(-c3ccc(C)cc3)o[n+]2C)cc1 | 2668e7f38da57ecd540c9cd9690e2e783c3534aa8683404645b28c08340c5b0f | [
"CN1CCc2c(sc3c2C(=O)NC(c2cn(Cc4ccccc4)c4ccccc24)N3)C1",
"COc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1",
"CCCCOc1ccc(NC2=NC(N)=NC3(CCCCC3)N2)cc1",
"N=c1n(CCO)c2ccccc2n1Cc1ccccc1Cl",
"CCCCOC(=O)Cn1c(=N)n(CCN(CC)CC)c2ccccc21",
"CC12Cc3ccc4ccccc4c3C=C1C[N+](C)(C)C2",
"CCOC(=O)Cn1c(=N)n(CCOc2ccc(OC)cc2)c2ccccc21"
] | [
"58277badd2d3fae620ef115bcc4ed3cda4ddac125dbf465ea62da901d77cfc3d",
"6bee4663b3d044b60e415193fcef11878b74e8acf8d61c48950c3f82cb78b2c8",
"50b0c600f44fcbb017b2371d206e3def6a0b7773aa36376f51226b7e5fe76810",
"1494ac44c1e0b73506d9a047505c091ff5802c6ddac1d6105992f3e786b64dbb",
"5034ffa41a8ee67fad0b6ebd28e2144e6ec... | 1 |
pubchem:837 | O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12 | 5e587834ffb0ee34148b9586e5b5d3554b8540710318fa0499c0c0f8e37cc280 | [
"CN1CCc2c(sc3c2C(=O)NC(c2cn(Cc4ccccc4)c4ccccc24)N3)C1",
"COc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1",
"CCCCOc1ccc(NC2=NC(N)=NC3(CCCCC3)N2)cc1",
"N=c1n(CCO)c2ccccc2n1Cc1ccccc1Cl",
"CCCCOC(=O)Cn1c(=N)n(CCN(CC)CC)c2ccccc21",
"CC12Cc3ccc4ccccc4c3C=C1C[N+](C)(C)C2",
"CCOC(=O)Cn1c(=N)n(CCOc2ccc(OC)cc2)c2ccccc21"
] | [
"58277badd2d3fae620ef115bcc4ed3cda4ddac125dbf465ea62da901d77cfc3d",
"6bee4663b3d044b60e415193fcef11878b74e8acf8d61c48950c3f82cb78b2c8",
"50b0c600f44fcbb017b2371d206e3def6a0b7773aa36376f51226b7e5fe76810",
"1494ac44c1e0b73506d9a047505c091ff5802c6ddac1d6105992f3e786b64dbb",
"5034ffa41a8ee67fad0b6ebd28e2144e6ec... | 1 |
pubchem:837 | O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12 | 5e587834ffb0ee34148b9586e5b5d3554b8540710318fa0499c0c0f8e37cc280 | [
"COc1ccc(CCC(C)NCCc2ccccc2)cc1",
"C/C=C/c1ccc(OCCCNC2CCCC2)c(OC)c1",
"O=c1cc(-c2ccco2)oc2c1ccc1ccccc12",
"CCC1=NNc2cccc3c(OC)ccc1c23",
"Nc1[nH]c(=S)[nH]c(=O)c1-c1ccccc1",
"Cc1ccc(S(=O)(=O)c2c(COC(=O)c3ccc(Cl)cc3)c(-c3ccccc3)nn2C)cc1",
"Cc1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1C"
] | [
"42bc91058b288a70bd41a51b54f06304da1422145a16deefced623d56f1c2fc1",
"9eef7f85e235ae940f24c5fc0f854a339682c63d0ab84953977e89ad39e1ea92",
"f2ed3eeb0f555bd7de44d577b9fa428820bfac5318b23722a55313ef75fa09f5",
"2e018c6cf6ba94f9aad91c9d10b88903a8f0bd1664b18ac2cf7e2495b5b64a7e",
"b6fb8d49de9418f854bf4c9d9f5c279a080... | 1 |
pubchem:837 | Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12 | 5e99be14f543bdf955e337b5a3a5a24f9d5049a70b75022115975bc7a203ba1c | [
"COc1ccc(CCC(C)NCCc2ccccc2)cc1",
"C/C=C/c1ccc(OCCCNC2CCCC2)c(OC)c1",
"O=c1cc(-c2ccco2)oc2c1ccc1ccccc12",
"CCC1=NNc2cccc3c(OC)ccc1c23",
"Nc1[nH]c(=S)[nH]c(=O)c1-c1ccccc1",
"Cc1ccc(S(=O)(=O)c2c(COC(=O)c3ccc(Cl)cc3)c(-c3ccccc3)nn2C)cc1",
"Cc1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1C"
] | [
"42bc91058b288a70bd41a51b54f06304da1422145a16deefced623d56f1c2fc1",
"9eef7f85e235ae940f24c5fc0f854a339682c63d0ab84953977e89ad39e1ea92",
"f2ed3eeb0f555bd7de44d577b9fa428820bfac5318b23722a55313ef75fa09f5",
"2e018c6cf6ba94f9aad91c9d10b88903a8f0bd1664b18ac2cf7e2495b5b64a7e",
"b6fb8d49de9418f854bf4c9d9f5c279a080... | 1 |
pubchem:837 | Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12 | 5e99be14f543bdf955e337b5a3a5a24f9d5049a70b75022115975bc7a203ba1c | [
"FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccc(Cl)cc2)n1",
"O=C(Cn1cnc2ccccc2c1=O)N1CCOCC1",
"OC(COc1ccc(C2C=CCC2)cc1)CN1CCCCC1",
"c1coc(CNc2c3c(nc4ccccc24)CCC3)c1",
"Cc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1",
"c1ccc(COc2ccc(OCCCN3CCCCC3)cc2)cc1",
"COn1cnnc1-c1ccccc1"
] | [
"fe29eea717f8e06366fda5edebfd81a0e2f91dfb9dcf678f8ba1ddbee2c5921c",
"ff9957e3c6a7a96aa2bdd315987c33190eda83837dfdfd7b84208e76a7c2d8a6",
"938a6637ee016de097c7a36b85c82a30f4b0950f811dff834c1ef421e8d9e3c9",
"25e0261bf43339aae68d911e252b75e429bfc4b485b133605607a1d27a61830b",
"7844f616978c2f67eb435c3297dfc8a3c45... | 1 |
pubchem:837 | Cc1nc(Nc2ccncc2)c2oc3ccccc3c2n1 | 396f0491d5bd19b0cbf140854c47cd343bf3a64465b07addb8a1eaf0e8142577 | [
"FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccc(Cl)cc2)n1",
"O=C(Cn1cnc2ccccc2c1=O)N1CCOCC1",
"OC(COc1ccc(C2C=CCC2)cc1)CN1CCCCC1",
"c1coc(CNc2c3c(nc4ccccc24)CCC3)c1",
"Cc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1",
"c1ccc(COc2ccc(OCCCN3CCCCC3)cc2)cc1",
"COn1cnnc1-c1ccccc1"
] | [
"fe29eea717f8e06366fda5edebfd81a0e2f91dfb9dcf678f8ba1ddbee2c5921c",
"ff9957e3c6a7a96aa2bdd315987c33190eda83837dfdfd7b84208e76a7c2d8a6",
"938a6637ee016de097c7a36b85c82a30f4b0950f811dff834c1ef421e8d9e3c9",
"25e0261bf43339aae68d911e252b75e429bfc4b485b133605607a1d27a61830b",
"7844f616978c2f67eb435c3297dfc8a3c45... | 1 |
pubchem:837 | Cc1nc(Nc2ccncc2)c2oc3ccccc3c2n1 | 396f0491d5bd19b0cbf140854c47cd343bf3a64465b07addb8a1eaf0e8142577 | [
"C=CCn1cc(-c2ccccc2)cc(C#N)c1=O",
"CC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1",
"CCOC(=O)Cn1c(=N)n(Cc2ccccc2)c2ccccc21",
"CC(C)(c1ccccc1)c1ccc(OCCCNCCO)cc1",
"CCOC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1[N+](=O)[O-]",
"O=C(Cc1nc2ncc(Br)cc2[nH]c1=O)c1ccc(F)cc1",
"C[n+]1c2n(c3ccccc31)N=C(c1ccc(... | [
"688e611b7486b6b94d43dc511fceb3830d85b0f1aec394496ac43c1aeec87232",
"ddbb069dd0c45ec40e55d3b052691226414d03b623119fa591f754fdfe536056",
"24548bbd686d679e303ba3d21971b41dc48f90d6929d1f5f950508974bd071e2",
"b0db811d0c9767ed08093a24391810a2cf13e6236ff36ef977a275c6e7d700f6",
"a9bfa29992b908951bc8e8906041f626ee2... | 1 |
pubchem:837 | CC[n+]1c(CC=Nc2ccccc2)oc2ccccc21 | 9c2e241fcd8742ff5343d8feae9b82f2ba68b0d18f00de0f1d5092b7339fa6dd | [
"C=CCn1cc(-c2ccccc2)cc(C#N)c1=O",
"CC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1",
"CCOC(=O)Cn1c(=N)n(Cc2ccccc2)c2ccccc21",
"CC(C)(c1ccccc1)c1ccc(OCCCNCCO)cc1",
"CCOC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1[N+](=O)[O-]",
"O=C(Cc1nc2ncc(Br)cc2[nH]c1=O)c1ccc(F)cc1",
"C[n+]1c2n(c3ccccc31)N=C(c1ccc(... | [
"688e611b7486b6b94d43dc511fceb3830d85b0f1aec394496ac43c1aeec87232",
"ddbb069dd0c45ec40e55d3b052691226414d03b623119fa591f754fdfe536056",
"24548bbd686d679e303ba3d21971b41dc48f90d6929d1f5f950508974bd071e2",
"b0db811d0c9767ed08093a24391810a2cf13e6236ff36ef977a275c6e7d700f6",
"a9bfa29992b908951bc8e8906041f626ee2... | 1 |
pubchem:837 | CC[n+]1c(CC=Nc2ccccc2)oc2ccccc21 | 9c2e241fcd8742ff5343d8feae9b82f2ba68b0d18f00de0f1d5092b7339fa6dd | [
"CCCCN1CCc2c1nc1ccc(Br)cc1c2N",
"N=c1c2c(n(Cc3ccc(F)cc3)c3c1CCC3)CCC2",
"CCN1C2=NCCCN2c2cc(C)c(C)cc21",
"CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1",
"CCN1CCCC1CNC(=O)c1c(O)[nH]c2c(c1=O)CCCC2",
"CNCC(O)c1cccc(OC(=O)c2ccccc2C)c1",
"CCCCn1c(O)cc2c3c(C#N)c(N(CCC)CCC)nc(N)c3c(N)nc21"
] | [
"2eef10eeab18d36165d421198f4385676895ae502e5edfc8abf6fe0cdcc0b6f7",
"33daa5083ceb147e21fe32ef1a62dd22efee2b57ca674b7115889b37fd4a6867",
"77785add4efda5630aa6af6aa1bea1839dd401d4589a8f023ecb18381d256e29",
"290a101125717b01c1e31267454a59a68edd6ac71c67e091e65aac18f41e7dfd",
"012b7a21efc7e9cfab068142157cb6678aa... | 1 |
pubchem:837 | CCc1ccc2nc3nc(C)cc(C)c3c(N)c2c1 | ceae664223176631553d3d5cb0d4de88de98c3a37e893c8b463cff0c61f07d88 | [
"CCCCN1CCc2c1nc1ccc(Br)cc1c2N",
"N=c1c2c(n(Cc3ccc(F)cc3)c3c1CCC3)CCC2",
"CCN1C2=NCCCN2c2cc(C)c(C)cc21",
"CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1",
"CCN1CCCC1CNC(=O)c1c(O)[nH]c2c(c1=O)CCCC2",
"CNCC(O)c1cccc(OC(=O)c2ccccc2C)c1",
"CCCCn1c(O)cc2c3c(C#N)c(N(CCC)CCC)nc(N)c3c(N)nc21"
] | [
"2eef10eeab18d36165d421198f4385676895ae502e5edfc8abf6fe0cdcc0b6f7",
"33daa5083ceb147e21fe32ef1a62dd22efee2b57ca674b7115889b37fd4a6867",
"77785add4efda5630aa6af6aa1bea1839dd401d4589a8f023ecb18381d256e29",
"290a101125717b01c1e31267454a59a68edd6ac71c67e091e65aac18f41e7dfd",
"012b7a21efc7e9cfab068142157cb6678aa... | 1 |
pubchem:837 | CCc1ccc2nc3nc(C)cc(C)c3c(N)c2c1 | ceae664223176631553d3d5cb0d4de88de98c3a37e893c8b463cff0c61f07d88 | [
"CC1CC(c2ccccc2)n2nc(NC(=O)c3cccs3)nc2N1",
"CC(=Nc1ccc(C)cc1)c1sc2ccccc2c1O",
"OC(COc1ccc2cc(Br)ccc2c1)CN1CCCC1",
"CCN(CC)CCCOc1ccc(C)cc1Br",
"CC(Nc1nc(N2CCCCC2)nc2ccccc12)c1ccccc1",
"CCCCCCC1CC(CSC(=N)N)OC1=O",
"OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCCCC1"
] | [
"bec1c95e8cf8ef8f00a36c92a44c837f126eca05641f71606aa2ccddd3e12550",
"8d57b57f124cbbdd085ed1fffd2c6c5da247f3c5839a5d67898158c5db413786",
"04eee028ba2da403eafad16b98db679a406ee8be5610d9ad88bbee6b5df75fc3",
"36e93c93f88378599167b5d8d0c702524c2d987cf48e76b8a01788880888208a",
"cbb2326b7d160fad138efa6516113e3afcd... | 1 |
pubchem:837 | CC(C)CN=c1cc(-c2ccccc2)oc2ccc(Cl)cc12 | 0d57156a07069ce8b0b26ad446e1b74a4b4fcb6de98b282425fe7cc084964a43 | [
"CC1CC(c2ccccc2)n2nc(NC(=O)c3cccs3)nc2N1",
"CC(=Nc1ccc(C)cc1)c1sc2ccccc2c1O",
"OC(COc1ccc2cc(Br)ccc2c1)CN1CCCC1",
"CCN(CC)CCCOc1ccc(C)cc1Br",
"CC(Nc1nc(N2CCCCC2)nc2ccccc12)c1ccccc1",
"CCCCCCC1CC(CSC(=N)N)OC1=O",
"OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCCCC1"
] | [
"bec1c95e8cf8ef8f00a36c92a44c837f126eca05641f71606aa2ccddd3e12550",
"8d57b57f124cbbdd085ed1fffd2c6c5da247f3c5839a5d67898158c5db413786",
"04eee028ba2da403eafad16b98db679a406ee8be5610d9ad88bbee6b5df75fc3",
"36e93c93f88378599167b5d8d0c702524c2d987cf48e76b8a01788880888208a",
"cbb2326b7d160fad138efa6516113e3afcd... | 1 |
pubchem:837 | CC(C)CN=c1cc(-c2ccccc2)oc2ccc(Cl)cc12 | 0d57156a07069ce8b0b26ad446e1b74a4b4fcb6de98b282425fe7cc084964a43 | [
"C=CCn1c(=O)c(C(=O)NCCNCC)c(O)c2ccccc21",
"CN1/C(=C\\C=Nc2ccc3ccccc3c2)C(C)(C)c2ccccc21",
"Nc1nc(Nc2ccccc2)nc2ccccc12",
"COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1",
"Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1",
"CC(C)OC(=O)c1c2[nH]c3ccccc3nc2n2c1nc(=O)c1ccccc12",
"N=c1n(CCO)c2ccccc2n1CCOc1ccccc1"
] | [
"a8a508e877ad929f476afcf513a2a3e2942ad5410838a7318d8552b90afa34e9",
"cf76eb3a03b31872baab81e3c74cce2fb11c4fbbeee9f1fb7ca626655e2d8857",
"7cf5c89bb17605ef1f8ab3ae3f090c1223e3098d3959757b66959fa81e6efe00",
"84cac3f53d36dcb429c1888b7e293c41696deb6455c8789887e3e78b9c8bfcfe",
"0bd2e86b13595279caa65d8a4aebc4a618b... | 1 |
pubchem:837 | COc1ccc(CCNC(C)CCc2ccc(OC)cc2)cc1 | 8449c1e35eb28d9163df19470804c5b47a6e95ca728e40c746121811159c2932 | [
"C=CCn1c(=O)c(C(=O)NCCNCC)c(O)c2ccccc21",
"CN1/C(=C\\C=Nc2ccc3ccccc3c2)C(C)(C)c2ccccc21",
"Nc1nc(Nc2ccccc2)nc2ccccc12",
"COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1",
"Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1",
"CC(C)OC(=O)c1c2[nH]c3ccccc3nc2n2c1nc(=O)c1ccccc12",
"N=c1n(CCO)c2ccccc2n1CCOc1ccccc1"
] | [
"a8a508e877ad929f476afcf513a2a3e2942ad5410838a7318d8552b90afa34e9",
"cf76eb3a03b31872baab81e3c74cce2fb11c4fbbeee9f1fb7ca626655e2d8857",
"7cf5c89bb17605ef1f8ab3ae3f090c1223e3098d3959757b66959fa81e6efe00",
"84cac3f53d36dcb429c1888b7e293c41696deb6455c8789887e3e78b9c8bfcfe",
"0bd2e86b13595279caa65d8a4aebc4a618b... | 1 |
pubchem:837 | COc1ccc(CCNC(C)CCc2ccc(OC)cc2)cc1 | 8449c1e35eb28d9163df19470804c5b47a6e95ca728e40c746121811159c2932 | [
"CCOC(=O)c1cnc(SC)nc1Sc1ccccc1Cl",
"CN=C1c2c(-c3ccccc3)c3cc(OC)ccc3n2CCN1C",
"CCCCOc1ccc(CSC(=N)N)cc1[N+](=O)[O-]",
"O=C(NCCCO)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1",
"N#Cc1c(NCCN)nc(-c2ccco2)c2c1CCCC2",
"Cc1ccc2nc(NC(=O)c3ccc(Cl)s3)sc2c1",
"CCCCNCCCOc1cccc(Cl)c1Cl"
] | [
"ae91986cb618cc75f03da03b0a52775026545796f8f700d1b1c6a58e4fd41fb8",
"0ba1b74e58ab8b5ecfabb607bea42fa7ddb1b1a5ac130368c9fa8b6adeace300",
"ab8ede245e4e3a90e31218fbb9a27c9e119f431f8c6cb08b1d44f8c698947bf3",
"068a62c1c33c7c31dc4078bc3a5a68483f9672eed292ebe7a67ecda3a59ec986",
"2e6178f41862affebdcbdb799a8e8dc5457... | 1 |
pubchem:837 | C[n+]1c2n(c3ccccc31)N=C(c1ccc(Cl)cc1)CS2 | d2b35d7018edb76b3097e392cbf0673f74f546716332c779a43e882d51e42904 | [
"CCOC(=O)c1cnc(SC)nc1Sc1ccccc1Cl",
"CN=C1c2c(-c3ccccc3)c3cc(OC)ccc3n2CCN1C",
"CCCCOc1ccc(CSC(=N)N)cc1[N+](=O)[O-]",
"O=C(NCCCO)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1",
"N#Cc1c(NCCN)nc(-c2ccco2)c2c1CCCC2",
"Cc1ccc2nc(NC(=O)c3ccc(Cl)s3)sc2c1",
"CCCCNCCCOc1cccc(Cl)c1Cl"
] | [
"ae91986cb618cc75f03da03b0a52775026545796f8f700d1b1c6a58e4fd41fb8",
"0ba1b74e58ab8b5ecfabb607bea42fa7ddb1b1a5ac130368c9fa8b6adeace300",
"ab8ede245e4e3a90e31218fbb9a27c9e119f431f8c6cb08b1d44f8c698947bf3",
"068a62c1c33c7c31dc4078bc3a5a68483f9672eed292ebe7a67ecda3a59ec986",
"2e6178f41862affebdcbdb799a8e8dc5457... | 1 |
pubchem:837 | C[n+]1c2n(c3ccccc31)N=C(c1ccc(Cl)cc1)CS2 | d2b35d7018edb76b3097e392cbf0673f74f546716332c779a43e882d51e42904 | [
"C1=C2C[N+]3(CCCC3)CC2Cc2ccc3ccccc3c21",
"CN(C)CCCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1",
"Cc1c(C(=O)OC(C)CCN(C)C)oc2ccccc12",
"Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCCCCC2)n1",
"CCN(CC)CC(O)COCCC12CC3CC(CC(C3)C1)C2",
"OC(CNC1CCCC1)COc1c(F)cc(Br)cc1F",
"CN(C)CCNCc1ccccc1OC1CCCC1"
] | [
"e563452c83e7347b17030df2e4434a8ff8b287de85bda16f5943088b815c97cd",
"6367f62b8e49069cbe7d9fab14b72b6dfc0206268bfd43827a1e44f1f0e15983",
"4bb02db4958f8ff41c452867b8a8ef80190ede92da32e09ec4f3d457031972ee",
"d927390faf2c6c0a73c438960a306dd965f54e7071f8dd217db05afab74bb633",
"5350f81b8614d793e59ec1eee2d585d088e... | 1 |
pubchem:837 | CN(C)CC(O)COc1ccc(-c2ccc(C#N)cc2)cc1 | ecb1bfccdddee487d0bfb9771a24a576763cd028aba97430c8958303ed25ca03 | [
"C1=C2C[N+]3(CCCC3)CC2Cc2ccc3ccccc3c21",
"CN(C)CCCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1",
"Cc1c(C(=O)OC(C)CCN(C)C)oc2ccccc12",
"Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCCCCC2)n1",
"CCN(CC)CC(O)COCCC12CC3CC(CC(C3)C1)C2",
"OC(CNC1CCCC1)COc1c(F)cc(Br)cc1F",
"CN(C)CCNCc1ccccc1OC1CCCC1"
] | [
"e563452c83e7347b17030df2e4434a8ff8b287de85bda16f5943088b815c97cd",
"6367f62b8e49069cbe7d9fab14b72b6dfc0206268bfd43827a1e44f1f0e15983",
"4bb02db4958f8ff41c452867b8a8ef80190ede92da32e09ec4f3d457031972ee",
"d927390faf2c6c0a73c438960a306dd965f54e7071f8dd217db05afab74bb633",
"5350f81b8614d793e59ec1eee2d585d088e... | 1 |
pubchem:837 | CN(C)CC(O)COc1ccc(-c2ccc(C#N)cc2)cc1 | ecb1bfccdddee487d0bfb9771a24a576763cd028aba97430c8958303ed25ca03 | [
"CCOC(=O)C1CCNC[C@@H]1c1ccccc1",
"O=c1[nH]c(Nc2ccc(F)cc2)cc2ccccc12",
"Nc1cccc2nc3ccccc3cc12",
"CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S",
"Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)s1",
"CC1CCC(NCCc2ccc3c(c2)OCO3)CC1",
"CN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1"
] | [
"7cd67070a5f36f2aa08ae3801ecfee2f24b1970b1863dc4840eebfaa6ebc4ae6",
"fb930a3d7f238a36a1836e45f076aa93028675ea04e223f247cd5b6865908433",
"ea42e44457ec5878ddcd3bda7d68838eb1e9911e1ca5b46e990d6fb689fe43aa",
"ec5e35e3a5243d435c1a2c8935dbcaf7bd14623c83391b60844321fec7ba7259",
"4601e8f4c4269d3a30bd921217be108156a... | 1 |
pubchem:837 | Cc1ccc(C(=O)NNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)cc1 | 244f56d864bbd54a44fda26f7fbc6805b596ecfcd00a498438297f1ae7ebc3e1 | [
"CCOC(=O)C1CCNC[C@@H]1c1ccccc1",
"O=c1[nH]c(Nc2ccc(F)cc2)cc2ccccc12",
"Nc1cccc2nc3ccccc3cc12",
"CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S",
"Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)s1",
"CC1CCC(NCCc2ccc3c(c2)OCO3)CC1",
"CN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1"
] | [
"7cd67070a5f36f2aa08ae3801ecfee2f24b1970b1863dc4840eebfaa6ebc4ae6",
"fb930a3d7f238a36a1836e45f076aa93028675ea04e223f247cd5b6865908433",
"ea42e44457ec5878ddcd3bda7d68838eb1e9911e1ca5b46e990d6fb689fe43aa",
"ec5e35e3a5243d435c1a2c8935dbcaf7bd14623c83391b60844321fec7ba7259",
"4601e8f4c4269d3a30bd921217be108156a... | 1 |
pubchem:837 | Cc1ccc(C(=O)NNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)cc1 | 244f56d864bbd54a44fda26f7fbc6805b596ecfcd00a498438297f1ae7ebc3e1 | [
"Cc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1",
"O=C(Nc1nccs1)c1ccc(-c2ccccc2Cl)o1",
"c1ccc(COc2ccc(OCCCCN3CCCCC3)cc2)cc1",
"CCN(CC)CCOc1cc2c(nn1)Oc1ccccc1N2C",
"Cc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)cc1",
"Cc1ccc(C(=O)/C=C/c2ccccc2)o1",
"CCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21"
] | [
"6edd83e8df3487d54231661bcb2ad9783bf3ecd45de36ee6befa14f15a529b50",
"6bd665dc5990199b727d060f315b46e8e048c1548da90853d8071862c2d00d42",
"e6fcb0768bce8e305328b86e00318f09b9468d97b87e9c034425da0e9f88a1d2",
"19f8ac62c0dfdfc6d88afaeac22393986f2c8ce7e0ff057c42454394bb494e05",
"757bff331dcfd5f96b312a412fdd5f5d638... | 1 |
pubchem:837 | COc1ccccc1NC1=NC(N)=NC(c2ccc(Cl)cc2)N1 | 6feba676a193b70356394ebdabd87b98445152a6932f380abaccf7e7826d514c | [
"Cc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1",
"O=C(Nc1nccs1)c1ccc(-c2ccccc2Cl)o1",
"c1ccc(COc2ccc(OCCCCN3CCCCC3)cc2)cc1",
"CCN(CC)CCOc1cc2c(nn1)Oc1ccccc1N2C",
"Cc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)cc1",
"Cc1ccc(C(=O)/C=C/c2ccccc2)o1",
"CCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21"
] | [
"6edd83e8df3487d54231661bcb2ad9783bf3ecd45de36ee6befa14f15a529b50",
"6bd665dc5990199b727d060f315b46e8e048c1548da90853d8071862c2d00d42",
"e6fcb0768bce8e305328b86e00318f09b9468d97b87e9c034425da0e9f88a1d2",
"19f8ac62c0dfdfc6d88afaeac22393986f2c8ce7e0ff057c42454394bb494e05",
"757bff331dcfd5f96b312a412fdd5f5d638... | 1 |
pubchem:837 | COc1ccccc1NC1=NC(N)=NC(c2ccc(Cl)cc2)N1 | 6feba676a193b70356394ebdabd87b98445152a6932f380abaccf7e7826d514c | [
"CCN(CC)CCn1c(=N)n(CCOc2ccccc2)c2ccccc21",
"CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S",
"CN=C1c2cc3cc(OC)ccc3n2CCN1Cc1ccccc1",
"CCCCCCCCNc1ncnc2ccccc12",
"CC(C)(C)CC(C)(C)NCC(O)COc1c(F)cc(Br)cc1F",
"COc1cc2[nH]c(=O)c(C(=O)NCCCN3CCCCC3)c(O)c2cc1OC",
"CCOC(=O)c1cn2nc(-c3ccc(OCC)cc3)cc2nc1C1CCN(C(=O)OC(C)(C... | [
"fabd4f39f8386281f3801ddf87cbe0d25a59a34b56907e0d7bd5cf8d49084753",
"f85654583341f3707d7fdc19f3a182944e24e39b599148cf43bc71193d371ab7",
"ef7116ebcbfb96709fdca1b193fe16881a817b3203782b9c5f74ec40c89aedfe",
"98937828fa8ce1180db5e37950be628dd321823fff6dfd08d45b60c6868e13af",
"4ae09026cecbc1f923c5d036fe665982554... | 1 |
pubchem:837 | CNCCCOc1ccc(C(C)(C)c2ccccc2)cc1 | d1269a89dc8b944c2b11bcfe06baa2559c7d3bb54e24817d8374b1fec124cdb1 | [
"CCN(CC)CCn1c(=N)n(CCOc2ccccc2)c2ccccc21",
"CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S",
"CN=C1c2cc3cc(OC)ccc3n2CCN1Cc1ccccc1",
"CCCCCCCCNc1ncnc2ccccc12",
"CC(C)(C)CC(C)(C)NCC(O)COc1c(F)cc(Br)cc1F",
"COc1cc2[nH]c(=O)c(C(=O)NCCCN3CCCCC3)c(O)c2cc1OC",
"CCOC(=O)c1cn2nc(-c3ccc(OCC)cc3)cc2nc1C1CCN(C(=O)OC(C)(C... | [
"fabd4f39f8386281f3801ddf87cbe0d25a59a34b56907e0d7bd5cf8d49084753",
"f85654583341f3707d7fdc19f3a182944e24e39b599148cf43bc71193d371ab7",
"ef7116ebcbfb96709fdca1b193fe16881a817b3203782b9c5f74ec40c89aedfe",
"98937828fa8ce1180db5e37950be628dd321823fff6dfd08d45b60c6868e13af",
"4ae09026cecbc1f923c5d036fe665982554... | 1 |
pubchem:837 | CNCCCOc1ccc(C(C)(C)c2ccccc2)cc1 | d1269a89dc8b944c2b11bcfe06baa2559c7d3bb54e24817d8374b1fec124cdb1 | [
"COc1ccc2nc(NC(=O)c3ccc(Br)s3)sc2c1",
"CN(CC(O)COc1ccc(OCC(O)CN(C)C2CCCCC2)cc1)C1CCCCC1",
"CC(NC1CCCCC1)C(O)C12CC3CC(CC(C3)C1)C2",
"CC1CC(C)CN(Cc2nc(N)nc(Nc3ccccc3)n2)C1",
"O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2",
"COc1ccc(CCNCc2ccc(SC)cc2)cc1",
"CC(C)c1ccc(CNCc2ccccc2)cc1"
] | [
"ff76c97faba918ddb7e1b98702af8513126ad44ebe4144db3883215a4c62faa6",
"fc837d0c4c53ddf3dd1e9716735708f11c14c364b8387ef0e7710ab7a403abe5",
"d12206b02dae2aa5cbfdf1d886d1f2021fd1fc90355df633b659cb1f304902e1",
"4757690cc3420adc28c909b8e40e38457e03cdb8629bb798060a9048714fee76",
"0e6fbdf1bd889ed15b768e30f510aec0118... | 1 |
pubchem:837 | Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(N)cc1 | 690bd9e25515d2b570298577457ebdfcd7c2580e7ed1610cbb1587f0ea7d3e36 | [
"COc1ccc2nc(NC(=O)c3ccc(Br)s3)sc2c1",
"CN(CC(O)COc1ccc(OCC(O)CN(C)C2CCCCC2)cc1)C1CCCCC1",
"CC(NC1CCCCC1)C(O)C12CC3CC(CC(C3)C1)C2",
"CC1CC(C)CN(Cc2nc(N)nc(Nc3ccccc3)n2)C1",
"O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2",
"COc1ccc(CCNCc2ccc(SC)cc2)cc1",
"CC(C)c1ccc(CNCc2ccccc2)cc1"
] | [
"ff76c97faba918ddb7e1b98702af8513126ad44ebe4144db3883215a4c62faa6",
"fc837d0c4c53ddf3dd1e9716735708f11c14c364b8387ef0e7710ab7a403abe5",
"d12206b02dae2aa5cbfdf1d886d1f2021fd1fc90355df633b659cb1f304902e1",
"4757690cc3420adc28c909b8e40e38457e03cdb8629bb798060a9048714fee76",
"0e6fbdf1bd889ed15b768e30f510aec0118... | 1 |
pubchem:837 | Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(N)cc1 | 690bd9e25515d2b570298577457ebdfcd7c2580e7ed1610cbb1587f0ea7d3e36 | [
"COc1cccc(-c2cc(C(F)(F)F)nc(N3CCC(C)CC3)n2)c1",
"OC(Cc1ccccc1)(c1ccccc1)C1CN2CCC1CC2",
"CCC(C)(C)c1ccc(OCCN2C(=O)NC(C)(C)C2=O)cc1",
"CC(=O)c1ccc2c(c1)c1ccccc1n2CC(C)C",
"CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)cc2)on1",
"O=C(Nc1nccs1)c1cc2c(s1)-c1ccccc1OC2",
"NCCCCCc1nnc(SCc2ccccc2Cl)o1"
] | [
"6505470f2b72bfa0ac4c65dd31f044c48449fb52799f60ff35a850e09b8ba6de",
"c1dbc2617fe0739c779fb44a3d6a8bc28b82585b72834a90199635da22162dda",
"7f419f59d0125d12d555969fad2f666335e6a429c73a0e9cbfb9d666bd0213f4",
"83a732bd1e797bd31d8a964f650edef8f177c08d695a1546d67c5e54044bb1f0",
"5750f454ff0c3ef7dae33b461b4f9d046c6... | 1 |
pubchem:837 | CC(C)COc1ccc(Cc2cnc(N)nc2N)cc1 | b1101c09a0e95272102a4eb98e5d141d30ec061642334fdd93c615087a3bdf12 | [
"COc1cccc(-c2cc(C(F)(F)F)nc(N3CCC(C)CC3)n2)c1",
"OC(Cc1ccccc1)(c1ccccc1)C1CN2CCC1CC2",
"CCC(C)(C)c1ccc(OCCN2C(=O)NC(C)(C)C2=O)cc1",
"CC(=O)c1ccc2c(c1)c1ccccc1n2CC(C)C",
"CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)cc2)on1",
"O=C(Nc1nccs1)c1cc2c(s1)-c1ccccc1OC2",
"NCCCCCc1nnc(SCc2ccccc2Cl)o1"
] | [
"6505470f2b72bfa0ac4c65dd31f044c48449fb52799f60ff35a850e09b8ba6de",
"c1dbc2617fe0739c779fb44a3d6a8bc28b82585b72834a90199635da22162dda",
"7f419f59d0125d12d555969fad2f666335e6a429c73a0e9cbfb9d666bd0213f4",
"83a732bd1e797bd31d8a964f650edef8f177c08d695a1546d67c5e54044bb1f0",
"5750f454ff0c3ef7dae33b461b4f9d046c6... | 1 |
pubchem:837 | CC(C)COc1ccc(Cc2cnc(N)nc2N)cc1 | b1101c09a0e95272102a4eb98e5d141d30ec061642334fdd93c615087a3bdf12 | [
"CCOc1ccc(C(O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc1",
"Cc1ccc(C2C3=C(NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)cc1",
"Cc1cc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)CCC5)c(C)o1",
"Cc1nc(NC(=O)c2ccc(Br)o2)sc1C",
"C=CCn1c(=N)n(CC(O)COc2ccc(OC)cc2)c2ccccc21",
"Cc1cc(C)cc(NC2=NC(N)=NC3(CCCCC3)N2)c1",
"CCOc1cc(CNCCCN2CCOCC2)ccc1OCC(... | [
"5afc538941d6ec177708e32d0b1ce43c4a034ef94e736f9f76b35b6d1d18e0e4",
"0c69d8a1fb034e6033abf0b2f5157ac118fb85535884e8adc1125bcad9453e38",
"8cbaa22601a9d75ea813d1c1878a2d18d2cd78abb33dbaeccada1c6f46077abf",
"7ebaa19cc132d588b95db4d52d1d6c34ff6258b50194e6f5456027d674ea73e2",
"d4a73b3c051abedb1ce21f31b83d5625fb3... | 1 |
pubchem:837 | COc1ccc(C2N=C(N)N=C(N)N2c2ccc(C)cc2)cc1 | 6eec197144ab9ba8cd0c891f35ef205021b84b8be0764247a01d6b1705b51b61 | [
"CCOc1ccc(C(O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc1",
"Cc1ccc(C2C3=C(NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)cc1",
"Cc1cc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)CCC5)c(C)o1",
"Cc1nc(NC(=O)c2ccc(Br)o2)sc1C",
"C=CCn1c(=N)n(CC(O)COc2ccc(OC)cc2)c2ccccc21",
"Cc1cc(C)cc(NC2=NC(N)=NC3(CCCCC3)N2)c1",
"CCOc1cc(CNCCCN2CCOCC2)ccc1OCC(... | [
"5afc538941d6ec177708e32d0b1ce43c4a034ef94e736f9f76b35b6d1d18e0e4",
"0c69d8a1fb034e6033abf0b2f5157ac118fb85535884e8adc1125bcad9453e38",
"8cbaa22601a9d75ea813d1c1878a2d18d2cd78abb33dbaeccada1c6f46077abf",
"7ebaa19cc132d588b95db4d52d1d6c34ff6258b50194e6f5456027d674ea73e2",
"d4a73b3c051abedb1ce21f31b83d5625fb3... | 1 |
pubchem:837 | COc1ccc(C2N=C(N)N=C(N)N2c2ccc(C)cc2)cc1 | 6eec197144ab9ba8cd0c891f35ef205021b84b8be0764247a01d6b1705b51b61 | [
"O=c1nc(N2CCCC2)nc(Nc2ccccc2)[nH]1",
"Cc1[nH]c(Nc2ccc(F)cc2)nc(=O)c1CCC(C)C",
"OC(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)cc1",
"Cc1ccc(-c2nc(N(C)C3CCN(C)CC3)c3ccccc3n2)cc1",
"COc1ccc2c3c(cccc13)NN=C2C",
"C=CCNCCCCOc1c(Cl)cc(C)cc1Br",
"COC(=O)c1scc(C)c1N/N=C(\\C)c1ccc(F)cc1F"
] | [
"9ebc45b625438ead7ffb080eec9b6953a88cffcd4aeeb870ef53d81f583fa169",
"6668d6035054baa05818320afb29032a149dfe8408618f4d93922c66dec2c35b",
"3779ebb380755a6962010164b69769053ade464050ffa46d2adc9e9b25a52c3f",
"8d81fdcdb4ef427ad765153e33bd4e83ee67796047318c28a640fc17f01ad8d6",
"d3eb787be09102e2b9e41bcd0c9cc366576... | 1 |
pubchem:837 | CC1=NOC(=O)/C1=C/c1ccc(N(C)C)cc1 | 5d24d7b66cfe62489281a0ebf976a14c789323cf5c83950809f0713960068864 | [
"O=c1nc(N2CCCC2)nc(Nc2ccccc2)[nH]1",
"Cc1[nH]c(Nc2ccc(F)cc2)nc(=O)c1CCC(C)C",
"OC(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)cc1",
"Cc1ccc(-c2nc(N(C)C3CCN(C)CC3)c3ccccc3n2)cc1",
"COc1ccc2c3c(cccc13)NN=C2C",
"C=CCNCCCCOc1c(Cl)cc(C)cc1Br",
"COC(=O)c1scc(C)c1N/N=C(\\C)c1ccc(F)cc1F"
] | [
"9ebc45b625438ead7ffb080eec9b6953a88cffcd4aeeb870ef53d81f583fa169",
"6668d6035054baa05818320afb29032a149dfe8408618f4d93922c66dec2c35b",
"3779ebb380755a6962010164b69769053ade464050ffa46d2adc9e9b25a52c3f",
"8d81fdcdb4ef427ad765153e33bd4e83ee67796047318c28a640fc17f01ad8d6",
"d3eb787be09102e2b9e41bcd0c9cc366576... | 1 |
pubchem:837 | CC1=NOC(=O)/C1=C/c1ccc(N(C)C)cc1 | 5d24d7b66cfe62489281a0ebf976a14c789323cf5c83950809f0713960068864 | [
"Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)C)C2",
"COC(CNc1cc(=O)oc2ccccc12)OC",
"c1ccc(C(OCCN2CCNCC2)c2ccccc2)cc1",
"CCN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1",
"OCCN=c1cc(-c2ccccc2)oc2ccc(Cl)cc12",
"O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3ccccc3)c2c1",
"CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(... | [
"08ce2a7eb3e2aec648debbc59de42b742358299734c28fefa977b7b0a70e2d3e",
"dfeab4b144d693c2e52cb6d5f7342b4665c8fb86970a2705390bb92a33f52192",
"946bef2dd4c9f0e7003206d29e0b79b2e776ec51c052a09616a265d90dab4c82",
"f6288aee5c29cf334d9697ff0bb9e98c6e8693f7353e04af81dca03456255cf8",
"90280bc067ddb83684cd3f970adf09922e0... | 1 |
pubchem:837 | COc1cccc(OC)c1-c1nn2c(-c3cc(-c4ccccc4)[nH]n3)nnc2s1 | 51b90ddc55635551548648ec035a2c44f290a737285ed62c9524263c2cb0d0a6 | [
"Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)C)C2",
"COC(CNc1cc(=O)oc2ccccc12)OC",
"c1ccc(C(OCCN2CCNCC2)c2ccccc2)cc1",
"CCN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1",
"OCCN=c1cc(-c2ccccc2)oc2ccc(Cl)cc12",
"O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3ccccc3)c2c1",
"CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(... | [
"08ce2a7eb3e2aec648debbc59de42b742358299734c28fefa977b7b0a70e2d3e",
"dfeab4b144d693c2e52cb6d5f7342b4665c8fb86970a2705390bb92a33f52192",
"946bef2dd4c9f0e7003206d29e0b79b2e776ec51c052a09616a265d90dab4c82",
"f6288aee5c29cf334d9697ff0bb9e98c6e8693f7353e04af81dca03456255cf8",
"90280bc067ddb83684cd3f970adf09922e0... | 1 |
pubchem:837 | COc1cccc(OC)c1-c1nn2c(-c3cc(-c4ccccc4)[nH]n3)nnc2s1 | 51b90ddc55635551548648ec035a2c44f290a737285ed62c9524263c2cb0d0a6 | [
"CCCN1C2=NCCN2c2cc(C)c(C)cc21",
"NCCCCCc1nnc(SC/C=C/c2ccccc2)o1",
"COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCCC4)c23)cc1",
"c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1",
"CCCCOC(=O)Cn1c(=N)n(CCC)c2ccccc21",
"O=C(c1cccc(F)c1)N1CCN(c2cccc(Cl)c2)CC1",
"COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1"
] | [
"4119e668452c6bd3cb96628fb28c1f17b97bb8b3475f524fb9881a56ce43cb3b",
"e805a4bdd89d8dd45c9cf575dfb57141d1ff74a69e5d56733fa51f7a9fd8e152",
"5f37a682603d78c70156503a59119cd151940ffe82a605c635cd262da1bb822a",
"4cf6e9514d39d0895ba13fe5cd0e0948a8345dee98e3f44d083236eec275957b",
"4a184cc0d20810bbf5ad7bdd33adb960d7f... | 1 |
pubchem:837 | COC(=O)c1c(C(=O)OC)n(CCCN)c2ccc(C)cc12 | 04036a143965e2965c06a16ca2787011aefa469e072a45f57c13c0794da8b9c4 | [
"CCCN1C2=NCCN2c2cc(C)c(C)cc21",
"NCCCCCc1nnc(SC/C=C/c2ccccc2)o1",
"COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCCC4)c23)cc1",
"c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1",
"CCCCOC(=O)Cn1c(=N)n(CCC)c2ccccc21",
"O=C(c1cccc(F)c1)N1CCN(c2cccc(Cl)c2)CC1",
"COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1"
] | [
"4119e668452c6bd3cb96628fb28c1f17b97bb8b3475f524fb9881a56ce43cb3b",
"e805a4bdd89d8dd45c9cf575dfb57141d1ff74a69e5d56733fa51f7a9fd8e152",
"5f37a682603d78c70156503a59119cd151940ffe82a605c635cd262da1bb822a",
"4cf6e9514d39d0895ba13fe5cd0e0948a8345dee98e3f44d083236eec275957b",
"4a184cc0d20810bbf5ad7bdd33adb960d7f... | 1 |
pubchem:837 | COC(=O)c1c(C(=O)OC)n(CCCN)c2ccc(C)cc12 | 04036a143965e2965c06a16ca2787011aefa469e072a45f57c13c0794da8b9c4 | [
"COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4cccc(C)c4nc32)cc1",
"N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccco1",
"O=C(NCc1cccs1)c1cc2c(s1)CCCC2",
"Cn1nc(SCC(=O)O)sc1=S",
"CCn1c(=N)n(CCOc2ccc(OC)cc2)c2ccccc21",
"COc1ccc(CN(C)C2CCCCC2)c(C)c1C",
"Cc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1"
] | [
"312bb214f4bfb3b8972f43fbffb53a28d8efefaef85126c6c6fe5528dbd4bf4b",
"72a2716470123fcce6891e3ed7305a66a0c7276b9012b60989c07f56a4f1b4e5",
"8676c6a44a0091e20858ba08ca6e0be88aa8f1c35e4d4124772655cf6b503af0",
"1f8488090f97f714c543891d1b391594f510697f8a04e123731d82b4475fc173",
"9a861f2e4d972edb45e4b1984707166d43f... | 1 |
pubchem:837 | O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12 | 269c1d55a95b4149738a1d3902d06ba39bc0f2b38ee303c26d861fa8ad2a9272 | [
"COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4cccc(C)c4nc32)cc1",
"N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccco1",
"O=C(NCc1cccs1)c1cc2c(s1)CCCC2",
"Cn1nc(SCC(=O)O)sc1=S",
"CCn1c(=N)n(CCOc2ccc(OC)cc2)c2ccccc21",
"COc1ccc(CN(C)C2CCCCC2)c(C)c1C",
"Cc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1"
] | [
"312bb214f4bfb3b8972f43fbffb53a28d8efefaef85126c6c6fe5528dbd4bf4b",
"72a2716470123fcce6891e3ed7305a66a0c7276b9012b60989c07f56a4f1b4e5",
"8676c6a44a0091e20858ba08ca6e0be88aa8f1c35e4d4124772655cf6b503af0",
"1f8488090f97f714c543891d1b391594f510697f8a04e123731d82b4475fc173",
"9a861f2e4d972edb45e4b1984707166d43f... | 1 |
pubchem:837 | O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12 | 269c1d55a95b4149738a1d3902d06ba39bc0f2b38ee303c26d861fa8ad2a9272 | [
"CCN(CC)CCOCCOc1cc(C)c(Cl)c(C)c1",
"Cc1ccc2[nH]c(=O)c3cc(C(=O)NCCN4CCN(C)CC4)sc3c2c1",
"COc1ccc(Nc2nc(N3CCCCC3)c3ccccc3n2)cc1",
"CCOc1ccc2[nH]c3ccc4nonc4c3c2c1",
"CCCCCCCCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1",
"COc1ccc(CSc2nnc(C)n2N)cc1",
"CN(C)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CN(C)C)cc2)cc1"... | [
"fe955a05a91ba62f153bb46b061055aba98c294e58a8be549d7e0a2eb388fdec",
"0892afb41898f9f6d404b70aa95e0ca2bae0445dc8082abbbfcc512f77c36ffb",
"0cc8d090de1d3b07542414f0fa6b1a8402d0a36054194a5f4a632124bec4f090",
"1b81dd203a78b79ef367f3c8fdae5dc2ed4817c09dc20ef275a15bdbf6da6ca4",
"ecc82803cf5a3e00de76a8cfc5635de5d29... | 1 |
pubchem:849 | O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O | 7979c03d95c936f5bee66106bbd213a9d36788053155e18c7d840c3c2beb93c4 | [
"C=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccccc2-c2ccccc2)c1O",
"O=[N+]([O-])c1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)s1",
"Cn1c(C(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc2sccc21",
"c1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1",
"COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4)C... | [
"01024dc469a95aa44e65afbee06aa3d4dede30729ed1de923ff7574cbb9efab5",
"d8a8361d5993ca0c0a7b9d60c46c620a5d700186c18cf87c99806803508ed3fb",
"eaa1575f0a876f0fe14fb6034aa3c711fe7846610566cdbd506ae71112c0245d",
"9a3ad2eff854ecaa9a926d0abe98980a323bb6b0e1ccce64db2734931cda4987",
"d2f4a908dfc87327d96b726bcfc9d4a26f3... | 1 |
pubchem:849 | O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O | 7979c03d95c936f5bee66106bbd213a9d36788053155e18c7d840c3c2beb93c4 | [
"CCOC(=O)c1c(N)sc2c(OC)c(Br)ccc12",
"S=C(NCC1CCCCC1)Nc1ccc(Oc2ccccc2)cc1",
"O=C(c1ccccc1)c1ccc2nc(N3CCCCC3)c3nncn3c2c1",
"Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)sc2c1",
"CCCCSc1nc(C)c(C(C)=O)cc1C#N",
"CCCn1c(CNc2ccccc2O)nc2ccccc21",
"CCC(C)NC(=O)C[S+]([O-])Cc1nc(-c2ccccc2C)oc1C"
] | [
"df93c05a39a1b5ef3ee5a8738b2dc79b936270d755a4afe07e701ab43a646116",
"e783c14188978dc196c420d029a5e4782adf0ae87720a20036b894e9256f961f",
"08d5be17dd80de0fb8b47cc90e650d6db87f05bbc5faccd39db0e9ad1ad42dfe",
"e8dcc8f367a4650e052312f1763dcbb22474baf5df69be59d4d6809b65943ce9",
"f2a08f4f50682caacc71d2bf33bac35ab4e... | 1 |
pubchem:849 | Cc1cccc(OCCN2CSC(=S)N(C)C2)c1 | e72704e0bebb9e033ce72e0b94286fffe2255d4c9fc3809b599605f632dceadb | [
"CCOC(=O)c1c(N)sc2c(OC)c(Br)ccc12",
"S=C(NCC1CCCCC1)Nc1ccc(Oc2ccccc2)cc1",
"O=C(c1ccccc1)c1ccc2nc(N3CCCCC3)c3nncn3c2c1",
"Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)sc2c1",
"CCCCSc1nc(C)c(C(C)=O)cc1C#N",
"CCCn1c(CNc2ccccc2O)nc2ccccc21",
"CCC(C)NC(=O)C[S+]([O-])Cc1nc(-c2ccccc2C)oc1C"
] | [
"df93c05a39a1b5ef3ee5a8738b2dc79b936270d755a4afe07e701ab43a646116",
"e783c14188978dc196c420d029a5e4782adf0ae87720a20036b894e9256f961f",
"08d5be17dd80de0fb8b47cc90e650d6db87f05bbc5faccd39db0e9ad1ad42dfe",
"e8dcc8f367a4650e052312f1763dcbb22474baf5df69be59d4d6809b65943ce9",
"f2a08f4f50682caacc71d2bf33bac35ab4e... | 1 |
pubchem:849 | Cc1cccc(OCCN2CSC(=S)N(C)C2)c1 | e72704e0bebb9e033ce72e0b94286fffe2255d4c9fc3809b599605f632dceadb | [
"O=[N+]([O-])c1cc(C=NO)ccc1Sc1ccccc1",
"CCC(C)N1CC23C=CC(O2)C(C(=O)OC)C3C1=O",
"C=CCN=C1C(=O)c2ccccc2C(=O)C1Cl",
"CCn1c2ccccc2c2cc(Nc3cc(C)nc4ncnn34)ccc21",
"N=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1cccs1",
"O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl",
"CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1"
] | [
"8d5a40505655306102fc3fcd621226451e9b2dc74b969c2253641ded214687d9",
"6b94e0f52bf7ef0d87e6353e2772ee2642ffcc3e2ef62a67ad3443dde1d4fac6",
"db61da4c4d1763cfa1fcfbb94ec5b0708dcadb6233a068338f954d56280815d9",
"9f0620017051dd8dfc35deee19e9197fc0768c5eb81adf185511e414e99abd14",
"c9edb1730a2123ec555c00f63f4e9ba88c4... | 1 |
pubchem:849 | CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1 | 913ad9ada3d2715a41e08ec65bd9a860e91c62cd9b30321411161a9f0176892c | [
"O=[N+]([O-])c1cc(C=NO)ccc1Sc1ccccc1",
"CCC(C)N1CC23C=CC(O2)C(C(=O)OC)C3C1=O",
"C=CCN=C1C(=O)c2ccccc2C(=O)C1Cl",
"CCn1c2ccccc2c2cc(Nc3cc(C)nc4ncnn34)ccc21",
"N=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1cccs1",
"O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl",
"CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1"
] | [
"8d5a40505655306102fc3fcd621226451e9b2dc74b969c2253641ded214687d9",
"6b94e0f52bf7ef0d87e6353e2772ee2642ffcc3e2ef62a67ad3443dde1d4fac6",
"db61da4c4d1763cfa1fcfbb94ec5b0708dcadb6233a068338f954d56280815d9",
"9f0620017051dd8dfc35deee19e9197fc0768c5eb81adf185511e414e99abd14",
"c9edb1730a2123ec555c00f63f4e9ba88c4... | 1 |
pubchem:849 | CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1 | 913ad9ada3d2715a41e08ec65bd9a860e91c62cd9b30321411161a9f0176892c | [
"COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1",
"CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1",
"O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(Br)cc1",
"O=C(CSC1=NS(=O)(=O)c2ccccc21)Nc1ccccc1",
"CN1C(=O)/C(=N/OC(=O)c2ccccc2)c2ccccc21",
"COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCCC2)cc1",
"CCOCC(=O)Nc1n... | [
"5835b5f2346f482b018d917bab368aac4e978814a5271722dd90d37db52f4571",
"03fa4ce8e09f0dec31dc0ceded7c9ec46c4aa0d8a990b6c620137c4ddf147237",
"ef7644fddd8fff4ef304a238c7a15fff2f0cff05bec77d6671dde6f6c0d56c29",
"c24f75f10e85b5d2b36e1769ea7d2fd58d2756229a60b216d71bf8245fe744b9",
"962396adb143730a274d8a185ce0ca7f362... | 1 |
pubchem:849 | c1ccc2nc3c(nc2c1)[nH]c1ccccc13 | 7968c2cd91cad54c060cec5b8b99994f83c00501ad105bdcabb73d3540da9314 | [
"COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1",
"CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1",
"O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(Br)cc1",
"O=C(CSC1=NS(=O)(=O)c2ccccc21)Nc1ccccc1",
"CN1C(=O)/C(=N/OC(=O)c2ccccc2)c2ccccc21",
"COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCCC2)cc1",
"CCOCC(=O)Nc1n... | [
"5835b5f2346f482b018d917bab368aac4e978814a5271722dd90d37db52f4571",
"03fa4ce8e09f0dec31dc0ceded7c9ec46c4aa0d8a990b6c620137c4ddf147237",
"ef7644fddd8fff4ef304a238c7a15fff2f0cff05bec77d6671dde6f6c0d56c29",
"c24f75f10e85b5d2b36e1769ea7d2fd58d2756229a60b216d71bf8245fe744b9",
"962396adb143730a274d8a185ce0ca7f362... | 1 |
pubchem:849 | c1ccc2nc3c(nc2c1)[nH]c1ccccc13 | 7968c2cd91cad54c060cec5b8b99994f83c00501ad105bdcabb73d3540da9314 | [
"Cn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1",
"O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1",
"CC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1",
"Cc1cc(=O)[nH]c(SCc2nc3ccccc3s2)n1",
"Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl",
"Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1",
"CCc1ccc(C2NC(=S)N=C3NC(c4ccc(CC)cc4)N(c... | [
"1c9bc0cbb0c1ca0e27725c5e1b06fa9757b7f314ad6547ec8691bda3b4065d78",
"336610651fd64f7438c69bc7072f9474a1d5507d03a19048a2399474d3ba962a",
"58eddf8613b5bc7051265c6f9b3a0a0581378edfd4c843a3073e516462b157f3",
"916cd5d54cd57273a2fdee6bc9c74ba63aaf2ad87813a0be581cc01b80696cf0",
"41cf93705215b50f58d61a0c0710ef46189... | 1 |
pubchem:849 | Cc1ccc(NN2C(=O)C=C(c3ccc(Cl)cc3)C2=O)cc1 | f542201d5e5ae6e26e4ff8a33451285536e44160d435cad3f847c179c60e1dc4 | [
"Cn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1",
"O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1",
"CC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1",
"Cc1cc(=O)[nH]c(SCc2nc3ccccc3s2)n1",
"Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl",
"Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1",
"CCc1ccc(C2NC(=S)N=C3NC(c4ccc(CC)cc4)N(c... | [
"1c9bc0cbb0c1ca0e27725c5e1b06fa9757b7f314ad6547ec8691bda3b4065d78",
"336610651fd64f7438c69bc7072f9474a1d5507d03a19048a2399474d3ba962a",
"58eddf8613b5bc7051265c6f9b3a0a0581378edfd4c843a3073e516462b157f3",
"916cd5d54cd57273a2fdee6bc9c74ba63aaf2ad87813a0be581cc01b80696cf0",
"41cf93705215b50f58d61a0c0710ef46189... | 1 |
pubchem:849 | Cc1ccc(NN2C(=O)C=C(c3ccc(Cl)cc3)C2=O)cc1 | f542201d5e5ae6e26e4ff8a33451285536e44160d435cad3f847c179c60e1dc4 | [
"Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)sc2n1",
"O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(F)cc1",
"COC(=O)c1ccc(CSc2ccc3nnc(-c4cccc(F)c4)n3n2)o1",
"Nc1ccc(SC(F)(F)F)cc1C(=O)c1ccccc1",
"CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(OC)cc2)o1",
"Nc1nonc1C(=O)NCCN=Cc1cc(Cc2ccccc2)cc(Br)c1O",
"CC(=O)Nc1c(O)[nH]c(SCC(=O)NC2CCCCC2... | [
"8977134ac525a211b021811a97b82d01c5ae4b0ef206572c102fb98d8f300bf6",
"17955e58e0dfb819b095fee706b6cb02f8a2eee99cdba2fd65cc5810252d7acf",
"5835bb2c43c971cbe89b01b60cad2d7ad3d6a5cc4ee696e0de095c126d32f2fb",
"c3ede310d7f494e1008cbe7e0b569d5193f8efce675f0b14d06d586a4984a193",
"b659a9ca7a2f8f20dba7fea8cc774402e9b... | 1 |
pubchem:849 | Cn1cccc1C(=O)Nc1nc(-c2ccccn2)cs1 | 3c9e5c542d82e0d431d657705179d202d0930f073b27d3db2118e5b8d6745e28 | [
"Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)sc2n1",
"O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(F)cc1",
"COC(=O)c1ccc(CSc2ccc3nnc(-c4cccc(F)c4)n3n2)o1",
"Nc1ccc(SC(F)(F)F)cc1C(=O)c1ccccc1",
"CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(OC)cc2)o1",
"Nc1nonc1C(=O)NCCN=Cc1cc(Cc2ccccc2)cc(Br)c1O",
"CC(=O)Nc1c(O)[nH]c(SCC(=O)NC2CCCCC2... | [
"8977134ac525a211b021811a97b82d01c5ae4b0ef206572c102fb98d8f300bf6",
"17955e58e0dfb819b095fee706b6cb02f8a2eee99cdba2fd65cc5810252d7acf",
"5835bb2c43c971cbe89b01b60cad2d7ad3d6a5cc4ee696e0de095c126d32f2fb",
"c3ede310d7f494e1008cbe7e0b569d5193f8efce675f0b14d06d586a4984a193",
"b659a9ca7a2f8f20dba7fea8cc774402e9b... | 1 |
pubchem:849 | Cn1cccc1C(=O)Nc1nc(-c2ccccn2)cs1 | 3c9e5c542d82e0d431d657705179d202d0930f073b27d3db2118e5b8d6745e28 | [
"O=c1[nH][nH]cc1C=Nc1ccccc1O",
"Cc1cccc(C(=O)Oc2csc(=S)n2C(=O)c2cccc(C)c2)c1",
"c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1",
"CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCO2",
"Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)[nH]n1",
"CCCCCC=C(C)c1sc(=S)[nH]c1O",
"COc1ccc(S(=O)(=O)n2oc(=O)cc2-c2ccccc2)cc... | [
"524b8b361c820d827b167fc77efac9c9043217912766bb07545f72369bdce215",
"5444b02aaca1f241c5400c1e845c13fb86142a3c6333fd40f1e6f5fa2413132c",
"efcf6a4d0fd68f053f383953447b3d39debc4b5f37fc44c98a641e10fbb8a415",
"8cb4f867c93b015a8ca701d568ca16a34f7d68837f7deb8d9fddea3bf8822c41",
"14ef1228f3821b85f11fcbf091779325ae8... | 1 |
pubchem:849 | CN(c1ccccc1)c1ccc(/C=C/[N+](=O)[O-])cc1 | ab8cc44a42850141db6d53bb23821e63203e6e93d9066f71f3c2a456372433a8 | [
"O=c1[nH][nH]cc1C=Nc1ccccc1O",
"Cc1cccc(C(=O)Oc2csc(=S)n2C(=O)c2cccc(C)c2)c1",
"c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1",
"CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCO2",
"Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)[nH]n1",
"CCCCCC=C(C)c1sc(=S)[nH]c1O",
"COc1ccc(S(=O)(=O)n2oc(=O)cc2-c2ccccc2)cc... | [
"524b8b361c820d827b167fc77efac9c9043217912766bb07545f72369bdce215",
"5444b02aaca1f241c5400c1e845c13fb86142a3c6333fd40f1e6f5fa2413132c",
"efcf6a4d0fd68f053f383953447b3d39debc4b5f37fc44c98a641e10fbb8a415",
"8cb4f867c93b015a8ca701d568ca16a34f7d68837f7deb8d9fddea3bf8822c41",
"14ef1228f3821b85f11fcbf091779325ae8... | 1 |
pubchem:849 | CN(c1ccccc1)c1ccc(/C=C/[N+](=O)[O-])cc1 | ab8cc44a42850141db6d53bb23821e63203e6e93d9066f71f3c2a456372433a8 | [
"COc1cc(OC)c(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1OC",
"Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)cc1",
"CCOc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1",
"CCCc1cc(C(=O)NC2CCCCC2)no1",
"Cc1cc(Cl)ccc1N=c1ssnc1Cl",
"Oc1ccc(C=Cc2nc(-c3ccccc3O)n(-c3ccccc3)n2)cc1",
"CC1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4ccccc4)c23)C1"
] | [
"35a6b2ec3297d674e92c5e443ad2405f355369fe7d79707d843d2f40958d7414",
"7e029f75e77eeea8b5a19b36251710ba2c5ea960d3bf95c8dd5b25d9451e1917",
"7b12792e14927a7d34d81c3e7f5c89ae283af5e49c7048a842ee3b8dc09e857b",
"9675d11194dc389760c21322f74aecd715e92d371a8a48bc4a76007504abf909",
"d981dd253c590e664debc05fc6135eef4c7... | 1 |
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