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:743269 | O=C1OC(c2cccs2)=N/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1 | dc3b9d9090679439aa4e08800ae0c41f19eab6f34eec2f2bdee4798ccec5675b | [
"CN(C)CCCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)c[nH]1",
"Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc4c(c3)CCCC4)sc2c1",
"N=C(Cc1cccs1)NOC(=O)COc1ccccc1",
"Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCOCC2)cc1",
"CC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1",
"O=C(O)CCCn1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cn1"... | [
"f361be39d9d562acd8fe5a287addf914d816fbd000d10064fa3fed34dea8fa15",
"c476a018efbf1a46aa95d49d9d7a383c7391ecea12323c2c4e0360b428b63513",
"b234d32034d4b81e9dd4be80cbe1f4c8e228ecd5a61988ce1212b542d34c7815",
"b9deeb6725b13875031ecb468169532c41356fc93b2f4cfccddd00536d16d16a",
"ff0d177bd305d96ef99b06a88ae67c34cc8... | 1 |
pubchem:743269 | O=C1OC(c2cccs2)=N/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1 | dc3b9d9090679439aa4e08800ae0c41f19eab6f34eec2f2bdee4798ccec5675b | [
"COCCSc1ccccc1C(=O)N1CCCC1",
"CN(C(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1)c1ccccc1",
"CC1(c2ccc(Cl)cc2)NC(=S)N2C1NC(=S)N2c1ccccc1",
"Cc1cccc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1",
"O=C(O)c1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1",
"COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1C",
"CCn1nc(C)c(C2C(C#N)C(=N)O... | [
"c57cd95b83ac21e2b743310912491dc9d140eadec08546ca98915d5bfb2a55e7",
"7b402e32f7ced241feab2b0fddf0d4fa9cd87b92f47e7318d95a1dfacd6f501f",
"7db8772b16e913e6daea57eca1eaa891f224c2886c6101f148aea3b554ac5e94",
"37f9f6f94216e09087124b5e7a932963759ce676966f4f1a84addb63aea5d138",
"b4270ca46c147d859476979aeafdef1422b... | 1 |
pubchem:743269 | Cc1c(N)cc(N)cc1C(=O)O | 86ee667af5c7af04636c727a0e0732d19cd05c0111f8b94c3cb5781415bc1901 | [
"COCCSc1ccccc1C(=O)N1CCCC1",
"CN(C(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1)c1ccccc1",
"CC1(c2ccc(Cl)cc2)NC(=S)N2C1NC(=S)N2c1ccccc1",
"Cc1cccc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1",
"O=C(O)c1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1",
"COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1C",
"CCn1nc(C)c(C2C(C#N)C(=N)O... | [
"c57cd95b83ac21e2b743310912491dc9d140eadec08546ca98915d5bfb2a55e7",
"7b402e32f7ced241feab2b0fddf0d4fa9cd87b92f47e7318d95a1dfacd6f501f",
"7db8772b16e913e6daea57eca1eaa891f224c2886c6101f148aea3b554ac5e94",
"37f9f6f94216e09087124b5e7a932963759ce676966f4f1a84addb63aea5d138",
"b4270ca46c147d859476979aeafdef1422b... | 1 |
pubchem:743269 | Cc1c(N)cc(N)cc1C(=O)O | 86ee667af5c7af04636c727a0e0732d19cd05c0111f8b94c3cb5781415bc1901 | [
"Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3)c2cc1C(C)C",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1cccnc1",
"Cc1ccc(-c2noc(CN3CCN(Cc4ccccc4)CC3)n2)cc1",
"CCOC(=O)C(NCc1ccccc1)(NC(=O)c1ccccc1)C(F)(F)F",
"O=[N+]([O-])c1cc2ncccc2c2ncccc12",
"NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(F)cc3)C2)CC1",
"COc1ccc2c(c1)CCC1=C2NC(=S)NC1c1ccc(N(... | [
"6e2ce75edd9acf957c22fe558a020de24162d72b5ae7c89af23294f80d32410a",
"9b00d4942e11cd69e910b40b89566f66159ab69565741ec1aca267bc9c4ac033",
"85ac30ef6eb7bdb45dfb2051f4bf066ba57a90fe00d3281eb309a172e76aaca5",
"f4fd0453baceae115cfd88a9b5e7047076136cbb4e69fe8bd5428ed22cbb29f8",
"a16d3ef4f6965d317447331e23cb1a0752c... | 1 |
pubchem:743269 | CCOc1ccc(NC(=O)CC(NC(C)=O)c2ccccc2)cc1S(=O)(=O)N1CCCC1 | a84a69b2ef8131947b4d11c406a69d6d379b3954c2678d8acf0bb41405618865 | [
"Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3)c2cc1C(C)C",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1cccnc1",
"Cc1ccc(-c2noc(CN3CCN(Cc4ccccc4)CC3)n2)cc1",
"CCOC(=O)C(NCc1ccccc1)(NC(=O)c1ccccc1)C(F)(F)F",
"O=[N+]([O-])c1cc2ncccc2c2ncccc12",
"NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(F)cc3)C2)CC1",
"COc1ccc2c(c1)CCC1=C2NC(=S)NC1c1ccc(N(... | [
"6e2ce75edd9acf957c22fe558a020de24162d72b5ae7c89af23294f80d32410a",
"9b00d4942e11cd69e910b40b89566f66159ab69565741ec1aca267bc9c4ac033",
"85ac30ef6eb7bdb45dfb2051f4bf066ba57a90fe00d3281eb309a172e76aaca5",
"f4fd0453baceae115cfd88a9b5e7047076136cbb4e69fe8bd5428ed22cbb29f8",
"a16d3ef4f6965d317447331e23cb1a0752c... | 1 |
pubchem:743269 | CCOc1ccc(NC(=O)CC(NC(C)=O)c2ccccc2)cc1S(=O)(=O)N1CCCC1 | a84a69b2ef8131947b4d11c406a69d6d379b3954c2678d8acf0bb41405618865 | [
"Nc1ccccc1Nc1nc2ccccc2[nH]1",
"Cc1ccc(C(=O)NC(NC(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c2)cc1",
"O=C(Nc1nnc(Cc2ccccc2F)s1)Nc1ccccc1F",
"COc1ccc(OC)c(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])c1",
"CCN(C[C@H]1N[C@@](CC)(C(=O)OC)c2c1c(O)n(Cc1ccccc1)c2O)S(=O)(=O)c1ccc(OC)cc1",
"Cn1c(=O)c2cc(NC(=S)NC3CCCCC3)ccc2n... | [
"ded78d56081a13c175e8a3d4cd8ed17269fd539c4565616d619fbbc861aa342e",
"b17b9303f79e4b7a3ec220b492d2ced455a35b68780e054cd9811c6034314261",
"f3e142ecb8d9f9800fc38b5e2bb23ac32438c234366084a8fbc2d94bb5e84d1c",
"2e7084d77d74053bbbb4b071cd12d4c31fb1492c37ee79bd81decd5345ffb377",
"5d6c76ba5aaa7831fbc34255474fad9e450... | 1 |
pubchem:743269 | CCCCn1c(NC(=O)c2ccccc2)nc2ccccc21 | bbce8349d9a80fe7874034627dce474eba5a28dddbbf8820de8194499a75a761 | [
"Nc1ccccc1Nc1nc2ccccc2[nH]1",
"Cc1ccc(C(=O)NC(NC(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c2)cc1",
"O=C(Nc1nnc(Cc2ccccc2F)s1)Nc1ccccc1F",
"COc1ccc(OC)c(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])c1",
"CCN(C[C@H]1N[C@@](CC)(C(=O)OC)c2c1c(O)n(Cc1ccccc1)c2O)S(=O)(=O)c1ccc(OC)cc1",
"Cn1c(=O)c2cc(NC(=S)NC3CCCCC3)ccc2n... | [
"ded78d56081a13c175e8a3d4cd8ed17269fd539c4565616d619fbbc861aa342e",
"b17b9303f79e4b7a3ec220b492d2ced455a35b68780e054cd9811c6034314261",
"f3e142ecb8d9f9800fc38b5e2bb23ac32438c234366084a8fbc2d94bb5e84d1c",
"2e7084d77d74053bbbb4b071cd12d4c31fb1492c37ee79bd81decd5345ffb377",
"5d6c76ba5aaa7831fbc34255474fad9e450... | 1 |
pubchem:743269 | CCCCn1c(NC(=O)c2ccccc2)nc2ccccc21 | bbce8349d9a80fe7874034627dce474eba5a28dddbbf8820de8194499a75a761 | [
"Cc1ccc(-c2nc(Nc3cccc(C)c3)sc2CC(=O)O)cc1",
"C=CCC(C(=O)c1ccccc1)[N+](C)(C)CC=C",
"O=Cc1ccc(OCc2cn3ccccc3n2)cc1",
"CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)C1=O",
"O=C(CC1OCC2CCCN2C1=O)Nc1ccc([N+](=O)[O-])cc1",
"COC(=O)c1ccc(C2C(C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1",
"O=C(CSc... | [
"116497a37d51849906168ab96c92961ed898e3c364fd0a30d093550d913f51bd",
"150d0f7be72c1f7fd3f9ee07341954beab0ebec5bbcc5f273f263149609cdd34",
"da0f7c7326e440e0b32f970fd25c7989b766a41f8bcf237a3c16eb65513ed6e9",
"12ba1d67ff84aadd9278cac5338248ecbbae884f99ce53afb4de80bc0fb510d5",
"5606e2b2e7355a7d24b8957edd1f92fbffd... | 1 |
pubchem:743269 | N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)c1=NC(=O)c1ccco1 | 1569cbd8e020f9ac6754f4dd93b5c177a9f9130f73c34e163c3fca405644d8f5 | [
"Cc1ccc(-c2nc(Nc3cccc(C)c3)sc2CC(=O)O)cc1",
"C=CCC(C(=O)c1ccccc1)[N+](C)(C)CC=C",
"O=Cc1ccc(OCc2cn3ccccc3n2)cc1",
"CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)C1=O",
"O=C(CC1OCC2CCCN2C1=O)Nc1ccc([N+](=O)[O-])cc1",
"COC(=O)c1ccc(C2C(C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1",
"O=C(CSc... | [
"116497a37d51849906168ab96c92961ed898e3c364fd0a30d093550d913f51bd",
"150d0f7be72c1f7fd3f9ee07341954beab0ebec5bbcc5f273f263149609cdd34",
"da0f7c7326e440e0b32f970fd25c7989b766a41f8bcf237a3c16eb65513ed6e9",
"12ba1d67ff84aadd9278cac5338248ecbbae884f99ce53afb4de80bc0fb510d5",
"5606e2b2e7355a7d24b8957edd1f92fbffd... | 1 |
pubchem:743269 | N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)c1=NC(=O)c1ccco1 | 1569cbd8e020f9ac6754f4dd93b5c177a9f9130f73c34e163c3fca405644d8f5 | [
"CC(=O)Nc1ccc(N=CCC(=O)c2ccccc2)cc1",
"Cc1nc(=S)c2ccccc2[nH]1",
"Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3ccc4c(c3)OCCO4)sc2n1",
"c1ccc(-c2noc(CCC3CCCC3)n2)cc1",
"Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3CC2C)CC1",
"CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C(C)C)C(C)C)cc1",
"N=C(NOC(=O)CSc1ccccc1)c1ccc... | [
"1a06e2c4b5368550830f852f612d613aab1c7b24a671cffcc6f78f4a7a98c9a8",
"e64b5cb5ca028f62af14411f2252d3a0dc11296126f5790f14da6f71ef63e36b",
"b9a5c2da31230aecc3a39b9c8baef60bc7db5908e72a9eebe44819212cb61345",
"216d07ceda7365f9b6c3f69af50b3f91d8743bcfa15ef65ac9cf8c01afd7ee56",
"4b56b09385849d93065e1c195e899264ca2... | 1 |
pubchem:743269 | Cc1nnc(NN=Cc2ccccc2O)n1N | 06581b9e5fba20f63519387f6ddb841732e1069dc98193350f9a233df45ac8fe | [
"CC(=O)Nc1ccc(N=CCC(=O)c2ccccc2)cc1",
"Cc1nc(=S)c2ccccc2[nH]1",
"Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3ccc4c(c3)OCCO4)sc2n1",
"c1ccc(-c2noc(CCC3CCCC3)n2)cc1",
"Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3CC2C)CC1",
"CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C(C)C)C(C)C)cc1",
"N=C(NOC(=O)CSc1ccccc1)c1ccc... | [
"1a06e2c4b5368550830f852f612d613aab1c7b24a671cffcc6f78f4a7a98c9a8",
"e64b5cb5ca028f62af14411f2252d3a0dc11296126f5790f14da6f71ef63e36b",
"b9a5c2da31230aecc3a39b9c8baef60bc7db5908e72a9eebe44819212cb61345",
"216d07ceda7365f9b6c3f69af50b3f91d8743bcfa15ef65ac9cf8c01afd7ee56",
"4b56b09385849d93065e1c195e899264ca2... | 1 |
pubchem:743269 | Cc1nnc(NN=Cc2ccccc2O)n1N | 06581b9e5fba20f63519387f6ddb841732e1069dc98193350f9a233df45ac8fe | [
"CC(C)(C)NC(=O)C(Cc1ccccc1F)=NC(=O)c1ccc([N+](=O)[O-])cc1",
"COCCOC(=O)N=CCc1nc(=O)c2ccccc2[nH]1",
"COc1ccccc1OCC(=O)NC1CCCCCCC1",
"CN(C)c1ccc(-n2cccc2/C=N/n2cnnc2)cc1",
"CCN(CC)c1cc(C)c2ccccc2n1",
"COc1ccc2nc(NC(=O)CSc3nc(C)cc(C)n3)sc2c1",
"CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CN2CCCCC2=O)C1"
] | [
"a8144c0bb226f5ae8ee9146475ee9ebd0732b0db3d74bc559fbe3d33ffa98774",
"8f9d5fbae3263e8bc66f5d11743eac9d7bcf7466e2dc8687a7a5befb9f354436",
"8ba757412d7b956824da5aed808e1c599e85a283cab7f605f033f67e54e02774",
"9de9fd6f924b7a7728bfbda5bb9e684f405920e3adb084d4c5f4fbad30972f3a",
"259a4b1c8bee76be20953b1b19afe9efc84... | 1 |
pubchem:743269 | CCC(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1 | c609a77598657d7e64a8106693d2162ce2f2235779e44919119b8907d0ba0c34 | [
"CC(C)(C)NC(=O)C(Cc1ccccc1F)=NC(=O)c1ccc([N+](=O)[O-])cc1",
"COCCOC(=O)N=CCc1nc(=O)c2ccccc2[nH]1",
"COc1ccccc1OCC(=O)NC1CCCCCCC1",
"CN(C)c1ccc(-n2cccc2/C=N/n2cnnc2)cc1",
"CCN(CC)c1cc(C)c2ccccc2n1",
"COc1ccc2nc(NC(=O)CSc3nc(C)cc(C)n3)sc2c1",
"CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CN2CCCCC2=O)C1"
] | [
"a8144c0bb226f5ae8ee9146475ee9ebd0732b0db3d74bc559fbe3d33ffa98774",
"8f9d5fbae3263e8bc66f5d11743eac9d7bcf7466e2dc8687a7a5befb9f354436",
"8ba757412d7b956824da5aed808e1c599e85a283cab7f605f033f67e54e02774",
"9de9fd6f924b7a7728bfbda5bb9e684f405920e3adb084d4c5f4fbad30972f3a",
"259a4b1c8bee76be20953b1b19afe9efc84... | 1 |
pubchem:743269 | CCC(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1 | c609a77598657d7e64a8106693d2162ce2f2235779e44919119b8907d0ba0c34 | [
"N=c1c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccccc1",
"COc1ccc2c(c1)N1CCN=C1N2C",
"CN(C)S(=O)(=O)c1cccc(COC(=O)c2cnccn2)c1",
"COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc(Cl)cc2)cc1",
"CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21",
"O=C(Nc1ccc2nc(C3CC3)n(Cc3ccc(F)cc3)c(=O)c2c1)c1c... | [
"c516cc2a5a66ca4c9dd4d66a4c487201ea85c08fa8b62f0f555f2258e458eabd",
"99082c612f10050f86c7ca4b67a68ab6b4484067bfd91b6f415a47c2cd87df42",
"259b071c7327bfabb05deea452e88ee16c715731c8b67ff53dedd97439d863cf",
"995f3e58ae97a703c25ea1a5524e3c3df9eef179b5ad54598a2d8a9f23ac553e",
"2b465ac835258e3ea5dd7121e750c23bd23... | 1 |
pubchem:743269 | O=c1c2ccccc2nc2n1CCC2 | 50d808378fe0e5c08ffa0739237aed0b878ba446709a8df02cddbbea2f530f93 | [
"N=c1c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccccc1",
"COc1ccc2c(c1)N1CCN=C1N2C",
"CN(C)S(=O)(=O)c1cccc(COC(=O)c2cnccn2)c1",
"COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc(Cl)cc2)cc1",
"CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21",
"O=C(Nc1ccc2nc(C3CC3)n(Cc3ccc(F)cc3)c(=O)c2c1)c1c... | [
"c516cc2a5a66ca4c9dd4d66a4c487201ea85c08fa8b62f0f555f2258e458eabd",
"99082c612f10050f86c7ca4b67a68ab6b4484067bfd91b6f415a47c2cd87df42",
"259b071c7327bfabb05deea452e88ee16c715731c8b67ff53dedd97439d863cf",
"995f3e58ae97a703c25ea1a5524e3c3df9eef179b5ad54598a2d8a9f23ac553e",
"2b465ac835258e3ea5dd7121e750c23bd23... | 1 |
pubchem:743269 | O=c1c2ccccc2nc2n1CCC2 | 50d808378fe0e5c08ffa0739237aed0b878ba446709a8df02cddbbea2f530f93 | [
"Nc1cc(-c2ccc(Br)cc2)nc2cc(-c3ccccc3)nn12",
"CC12CCC(C(=O)O)(CC1=NO)C2(C)C",
"COc1ccc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)cc1",
"CC1CN(C(=O)C(C)Sc2nnnn2C)CC(C)O1",
"O=C(c1ccco1)N1CCCC(c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)C1",
"Cc1cccc(Nc2cc(=O)n(C)c(=O)[nH]2)c1",
"CN(C)c1cccc(-c2nnc(SCCCC#N)o2)c1"
] | [
"778786ae8344b18834eae6bff433069781d91feb220de09c09a55fd9edb444d0",
"2b2c76312de3c8e01ef89e8643f1e4f7b4e5bca12b669a5d00ec87dce5410a11",
"19ba3c61c9c38473b6fbd131db0cbf3c7e654a6871e654b0189461b1d120e1fe",
"a90919c9c1b2330fc289da9885da2db024a4c424ecfb4a4a17007cbe739a9eec",
"c00a01c7f8b6b45038a9a0ca99b7dcd9610... | 1 |
pubchem:743269 | CCCc1nc2ccc(C)cn2c1Cc1ccc(C)cc1 | 687a7ae291d78526708e4bb10932ea5eff3e21fb0949ed987f5fd9c700e9df3b | [
"Nc1cc(-c2ccc(Br)cc2)nc2cc(-c3ccccc3)nn12",
"CC12CCC(C(=O)O)(CC1=NO)C2(C)C",
"COc1ccc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)cc1",
"CC1CN(C(=O)C(C)Sc2nnnn2C)CC(C)O1",
"O=C(c1ccco1)N1CCCC(c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)C1",
"Cc1cccc(Nc2cc(=O)n(C)c(=O)[nH]2)c1",
"CN(C)c1cccc(-c2nnc(SCCCC#N)o2)c1"
] | [
"778786ae8344b18834eae6bff433069781d91feb220de09c09a55fd9edb444d0",
"2b2c76312de3c8e01ef89e8643f1e4f7b4e5bca12b669a5d00ec87dce5410a11",
"19ba3c61c9c38473b6fbd131db0cbf3c7e654a6871e654b0189461b1d120e1fe",
"a90919c9c1b2330fc289da9885da2db024a4c424ecfb4a4a17007cbe739a9eec",
"c00a01c7f8b6b45038a9a0ca99b7dcd9610... | 1 |
pubchem:743269 | CCCc1nc2ccc(C)cn2c1Cc1ccc(C)cc1 | 687a7ae291d78526708e4bb10932ea5eff3e21fb0949ed987f5fd9c700e9df3b | [
"CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)CP(=O)(OC)OC",
"O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)N1CCC2(CC1)OCCO2",
"O=C(NC1CCCCC1)c1nc(C2CCNCC2)oc1-c1ccccc1",
"Cc1ccccc1C(=O)NN(C)c1nc2ccccc2nc1C(F)(F)F",
"COC(=O)NC1c2ccccc2Oc2ccc(C)cc21",
"O=C(NC1CC1)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1",
"COc1c2ccoc2c(OC[C@@H](O)C(C)(C)... | [
"fe84144da3dda7b071319f26c20213403527e2e78195f1cea8e7ba2807c132e1",
"52d7d1cebc047a170f8fc3442045dda9ea92df8b2861f86dde769523a90896a2",
"a51d2b04d6dc18bb9abf20e546765b80347aee0ee07478d60d7ab513feb05c4b",
"1cd0e3481377c979b05c655068ff0648b506b5f6eb7bcd1594e9cbf50865264f",
"a7436171d24ad4b165b5f291a5fa950d47a... | 1 |
pubchem:743269 | COc1cccc(CN2C(=O)CCC2(C)C(=O)NC2CCCC2)c1 | 643ad725511c3fcc5b83877c9f7b105a3f895baa3fda3a4a374f21052f5aab1f | [
"CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)CP(=O)(OC)OC",
"O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)N1CCC2(CC1)OCCO2",
"O=C(NC1CCCCC1)c1nc(C2CCNCC2)oc1-c1ccccc1",
"Cc1ccccc1C(=O)NN(C)c1nc2ccccc2nc1C(F)(F)F",
"COC(=O)NC1c2ccccc2Oc2ccc(C)cc21",
"O=C(NC1CC1)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1",
"COc1c2ccoc2c(OC[C@@H](O)C(C)(C)... | [
"fe84144da3dda7b071319f26c20213403527e2e78195f1cea8e7ba2807c132e1",
"52d7d1cebc047a170f8fc3442045dda9ea92df8b2861f86dde769523a90896a2",
"a51d2b04d6dc18bb9abf20e546765b80347aee0ee07478d60d7ab513feb05c4b",
"1cd0e3481377c979b05c655068ff0648b506b5f6eb7bcd1594e9cbf50865264f",
"a7436171d24ad4b165b5f291a5fa950d47a... | 1 |
pubchem:743269 | COc1cccc(CN2C(=O)CCC2(C)C(=O)NC2CCCC2)c1 | 643ad725511c3fcc5b83877c9f7b105a3f895baa3fda3a4a374f21052f5aab1f | [
"CCCNC(=O)Cn1c(-c2ccc(F)cc2)cc(C(=O)OCC)c1C",
"O=C1CN(C(=O)COC(=O)Cc2ccccc2)c2ccccc2N1",
"C=CCN(CC(=O)NCc1ccccc1)C(=O)c1csnn1",
"CN1CCN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1",
"O=C(COc1ccc(-n2cnnn2)cc1)NC1CCCCC1",
"O=C(c1ccccc1)n1c(=O)cc[nH]c1=O",
"CCCCCCCCN1C(=O)C(CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)... | [
"20035d2e30cdede1a453f1ea38ebd89cf7cea22e08164233475cb311f1cd9c9d",
"8874f88552f4a937d2c0b06b2b1ef350c9c9c52e49398e9ce4ce144f25e4695f",
"7ec469456c717adb956d8e8f45aae249e01348472b9588a7b67d66f4c02c28c6",
"3e1d7358f8391ec9c7da250186435aed5308fc4a01b317b3be000fca33e3e028",
"07bad9e7f7d7b077be27f7d931acbce4e77... | 1 |
pubchem:743269 | O=C1C(O)c2cc(O)c(O)cc2OC1c1ccc(O)c(O)c1 | ef1c48f64beb1dbcbf8fb6b44202b9177dc55289c9334b4dd53bc23db46c4662 | [
"CCCNC(=O)Cn1c(-c2ccc(F)cc2)cc(C(=O)OCC)c1C",
"O=C1CN(C(=O)COC(=O)Cc2ccccc2)c2ccccc2N1",
"C=CCN(CC(=O)NCc1ccccc1)C(=O)c1csnn1",
"CN1CCN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1",
"O=C(COc1ccc(-n2cnnn2)cc1)NC1CCCCC1",
"O=C(c1ccccc1)n1c(=O)cc[nH]c1=O",
"CCCCCCCCN1C(=O)C(CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)... | [
"20035d2e30cdede1a453f1ea38ebd89cf7cea22e08164233475cb311f1cd9c9d",
"8874f88552f4a937d2c0b06b2b1ef350c9c9c52e49398e9ce4ce144f25e4695f",
"7ec469456c717adb956d8e8f45aae249e01348472b9588a7b67d66f4c02c28c6",
"3e1d7358f8391ec9c7da250186435aed5308fc4a01b317b3be000fca33e3e028",
"07bad9e7f7d7b077be27f7d931acbce4e77... | 1 |
pubchem:743269 | O=C1C(O)c2cc(O)c(O)cc2OC1c1ccc(O)c(O)c1 | ef1c48f64beb1dbcbf8fb6b44202b9177dc55289c9334b4dd53bc23db46c4662 | [
"COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1OC",
"COc1ccc(Nc2ncccc2C(=O)Nc2ccccc2)cc1",
"COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)c(C)c2oc1=O",
"O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1",
"CCOC(=O)C1CCCN(CC(=O)c2c[nH]c3ccc(C)cc23)C1",
"Cc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC... | [
"cd86f5bca0da56906c971eee8f153d6e1c6a82ac793c582d975bd3ae10690444",
"b1ca31f461d1697d2d8bb7cdbdc92b48abb611403ba5992fc386c155e5540747",
"5e5405c809cc28d2cfda6b25c13d185fb7f3c43e880eac1297fcc68b1cfe13f9",
"3c6af0edacc95c4d524ab3a4ee0519aaad56084ecb8ec5fe07278da36a49da5b",
"5ad0bbd687419f9260ef1ff9ffdefe4c162... | 1 |
pubchem:743269 | CC1(C)Oc2cc(N)c([N+](=O)[O-])cc2O1 | f44e2daa05c11cf48e1cf913a6d0aca04c20ff46a75260fbe64d3e1311ae2fea | [
"COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1OC",
"COc1ccc(Nc2ncccc2C(=O)Nc2ccccc2)cc1",
"COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)c(C)c2oc1=O",
"O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1",
"CCOC(=O)C1CCCN(CC(=O)c2c[nH]c3ccc(C)cc23)C1",
"Cc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC... | [
"cd86f5bca0da56906c971eee8f153d6e1c6a82ac793c582d975bd3ae10690444",
"b1ca31f461d1697d2d8bb7cdbdc92b48abb611403ba5992fc386c155e5540747",
"5e5405c809cc28d2cfda6b25c13d185fb7f3c43e880eac1297fcc68b1cfe13f9",
"3c6af0edacc95c4d524ab3a4ee0519aaad56084ecb8ec5fe07278da36a49da5b",
"5ad0bbd687419f9260ef1ff9ffdefe4c162... | 1 |
pubchem:743269 | CC1(C)Oc2cc(N)c([N+](=O)[O-])cc2O1 | f44e2daa05c11cf48e1cf913a6d0aca04c20ff46a75260fbe64d3e1311ae2fea | [
"CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1C(=O)O)C2",
"CN(C)c1nc(/C=C(\\C#N)C(N)=O)c(Cl)n1-c1ccc(F)cc1",
"COc1ccc(C(Sc2ccccc2)c2ccccc2)cc1OC",
"CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1",
"O=C1CN(C(=O)c2ccccc2Br)C(c2ccc(F)cc2)c2cc(F)ccc2N1",
"CC1CN(CCCCOc2cccc(Oc3ccccc3)c2)CC(C)O1",
"COc1ccc(-c2nc3ccccc3c(=O)n2Cc2ccccc2)cc... | [
"08aed5234068ee4729d1c8a9179d4d6f078dc914026028ce36cb1f7a732efe3f",
"bf441912b07ff9ff6172eedc5740d0d3cfe7a9b2a3d97378164947cff40dca21",
"c22b3dfc407240f21d6bd42f751e234ebc0b3f6e3f78eac434dbb0798750681f",
"3e62754d25d209039f6b0ddd5bc33b35ef6df48cf641aecd3ef473cc976ffa59",
"85939cc81ebb8c5a1d23ce27ecf8f777f69... | 1 |
pubchem:743269 | CCOc1cc(C=C2C(=O)N(Cc3ccco3)C(C)=C2C(=O)OC)ccc1O | a85861b0a3e417bbc2447e5c79d01be00bc1b7352a8167a201565ddb9a68e47a | [
"CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1C(=O)O)C2",
"CN(C)c1nc(/C=C(\\C#N)C(N)=O)c(Cl)n1-c1ccc(F)cc1",
"COc1ccc(C(Sc2ccccc2)c2ccccc2)cc1OC",
"CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1",
"O=C1CN(C(=O)c2ccccc2Br)C(c2ccc(F)cc2)c2cc(F)ccc2N1",
"CC1CN(CCCCOc2cccc(Oc3ccccc3)c2)CC(C)O1",
"COc1ccc(-c2nc3ccccc3c(=O)n2Cc2ccccc2)cc... | [
"08aed5234068ee4729d1c8a9179d4d6f078dc914026028ce36cb1f7a732efe3f",
"bf441912b07ff9ff6172eedc5740d0d3cfe7a9b2a3d97378164947cff40dca21",
"c22b3dfc407240f21d6bd42f751e234ebc0b3f6e3f78eac434dbb0798750681f",
"3e62754d25d209039f6b0ddd5bc33b35ef6df48cf641aecd3ef473cc976ffa59",
"85939cc81ebb8c5a1d23ce27ecf8f777f69... | 1 |
pubchem:743269 | CCOc1cc(C=C2C(=O)N(Cc3ccco3)C(C)=C2C(=O)OC)ccc1O | a85861b0a3e417bbc2447e5c79d01be00bc1b7352a8167a201565ddb9a68e47a | [
"CCCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O",
"OCCC1CN(CC(c2ccccc2)c2ccccc2)CCN1C1CCCC1",
"COC(=O)C1CCCN1Cc1c(C(=O)N2CCCCC2)nc2c(C)cccn12",
"CC1CN(S(=O)(=O)c2cc(C(=O)NC(C)c3cccnc3)ccc2Cl)CC(C)O1",
"CN(Cc1cc2ccccc2[nH]c1=O)C(=O)COc1ccccc1",
"O=C(NNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"Cc1nn(-c2ccccc2)c(C... | [
"a57ad52365ff454b753b275cc511dd4f340b5a7125f9660d679a90fb353c7c86",
"c9cd49615ce542e794328d8a0e1bbbefc4b529f1f5f75ddb1999cd53ec7e8312",
"c9fae8a8e3444610e82f8dd02d5302554069fa84d32a637b1b0e9ee33c1d32d2",
"6841bd164c6aff8965e40cc886868b2e20e599e4074801140fa6c2766c14e36c",
"39c3ce7f6f988c326e6bf410b45dcfb33d0... | 1 |
pubchem:743269 | O=C(N=C1C(=O)c2ccccc2C(=O)C1NC1CCS(=O)(=O)C1)c1ccccc1 | 19bb0cd6d8ddff30854cf95bf7f2d204142e77d82b586315cd78035528176533 | [
"CCCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O",
"OCCC1CN(CC(c2ccccc2)c2ccccc2)CCN1C1CCCC1",
"COC(=O)C1CCCN1Cc1c(C(=O)N2CCCCC2)nc2c(C)cccn12",
"CC1CN(S(=O)(=O)c2cc(C(=O)NC(C)c3cccnc3)ccc2Cl)CC(C)O1",
"CN(Cc1cc2ccccc2[nH]c1=O)C(=O)COc1ccccc1",
"O=C(NNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"Cc1nn(-c2ccccc2)c(C... | [
"a57ad52365ff454b753b275cc511dd4f340b5a7125f9660d679a90fb353c7c86",
"c9cd49615ce542e794328d8a0e1bbbefc4b529f1f5f75ddb1999cd53ec7e8312",
"c9fae8a8e3444610e82f8dd02d5302554069fa84d32a637b1b0e9ee33c1d32d2",
"6841bd164c6aff8965e40cc886868b2e20e599e4074801140fa6c2766c14e36c",
"39c3ce7f6f988c326e6bf410b45dcfb33d0... | 1 |
pubchem:743269 | O=C(N=C1C(=O)c2ccccc2C(=O)C1NC1CCS(=O)(=O)C1)c1ccccc1 | 19bb0cd6d8ddff30854cf95bf7f2d204142e77d82b586315cd78035528176533 | [
"C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)OC)[C@H]1C[C@@H]3OC(C)=O",
"COCCn1nnnc1C(c1ccccn1)N1CCN(c2cccc(C)c2C)CC1",
"COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)C(CC(=O)NCc1cccc(C(F)(F)F)c1)C2",
"O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)Nc1ccccc1",
"Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccco2)[nH]n1... | [
"6051ddd11928d76b1db2c0eea2d9e889bd1ae7ba4b80e69ea886284104c677c8",
"9960eeb55c0a1ee6372ec423ffd8db38899955536ee03298957d2670f5b6c31b",
"bcaea9a8bf47b7a65ad593c982799113fb53e76ee1be52b74b9bb40dfbdf9d28",
"3b0db9f057f7018f92789a579ddef8e2fdfaa934f1658658b910b706c7a35e17",
"21379aafb85b6cc12879614234b89e6118b... | 1 |
pubchem:743269 | Cc1ccc(N=C2C(=O)c3ccccc3C(=O)C2N2CCOCC2)cc1 | f66976ae6c0b5a382f2d678730671e22d0bf88acefa5a7a123d86aff5db198fc | [
"C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)OC)[C@H]1C[C@@H]3OC(C)=O",
"COCCn1nnnc1C(c1ccccn1)N1CCN(c2cccc(C)c2C)CC1",
"COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)C(CC(=O)NCc1cccc(C(F)(F)F)c1)C2",
"O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)Nc1ccccc1",
"Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccco2)[nH]n1... | [
"6051ddd11928d76b1db2c0eea2d9e889bd1ae7ba4b80e69ea886284104c677c8",
"9960eeb55c0a1ee6372ec423ffd8db38899955536ee03298957d2670f5b6c31b",
"bcaea9a8bf47b7a65ad593c982799113fb53e76ee1be52b74b9bb40dfbdf9d28",
"3b0db9f057f7018f92789a579ddef8e2fdfaa934f1658658b910b706c7a35e17",
"21379aafb85b6cc12879614234b89e6118b... | 1 |
pubchem:743269 | Cc1ccc(N=C2C(=O)c3ccccc3C(=O)C2N2CCOCC2)cc1 | f66976ae6c0b5a382f2d678730671e22d0bf88acefa5a7a123d86aff5db198fc | [
"CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1",
"COc1ccc(-c2cscc2N)cc1",
"COc1ccc(S(=O)(=O)NNC(=O)c2sccc2-n2cccc2)cc1",
"COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC",
"CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1",
"O=C(CN1CCOCC1)Nc1c(C(=O)C2CC2)oc2ccccc12",
"O=C(c1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)c... | [
"f29805b2034a381990f7f877ff660fc59c56b5b90c2be42094bbc769ecb668f1",
"61bb45ad712f16ca208b06ba08851f3c91d454048f6ca3df2d1fb4b9b026a9bb",
"614f7438cc7d1c5315a0ea67b1e4b0b866d4d4ae1c842206e1efab0afb700d47",
"c94a61695a214f1b4dbf26ce057b87d5bc537b144e5f40af256b5e46ce50fe90",
"c09417f7f251daf8dca6730592faafafb5f... | 1 |
pubchem:743279 | O=C(c1ccc(OC2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1)N1CCCCC1 | 5a2a6455a05b6d2deb524956f61220c32be8d7131d7683b811aa3f297f346029 | [
"Cc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1",
"CCCCN(C)CCCNC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1",
"Cc1cc(C(F)(F)F)c2c(C)nn(-c3ccccc3)c2n1",
"C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)n1",
"COC(=O)CCCC(=O)OC",
"O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(F)cc1",
"Cn1c(O)c(C=NCCN2CCOCC2)c(=O... | [
"8ddbf4953e154e6b3867d5f82951352845d9c048798fff64023eef692c946b2a",
"6932d6aaba80e43c376a1d2f0dbd5d85f9780a99e712f9b1f0e6cba3b7bf74cc",
"2823b5f4e3c4b64e3e3c85eee08766f6331de5a162bf07230ca9ffe5c0f2e313",
"9b89dc003bb9b1850c5fead39b6c21a023955ba72ae28581615ca76cc0243e08",
"a4199e3d1264f86ab9ac79e5876c7610d75... | 1 |
pubchem:743279 | O=C(c1ccc(OC2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1)N1CCCCC1 | 5a2a6455a05b6d2deb524956f61220c32be8d7131d7683b811aa3f297f346029 | [
"COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2c(C)nn(C)c2C)cc1",
"CCOC(=O)c1ccc2[nH]c3ccccc3c2c1",
"CC(C)(O)CNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O",
"CCCNC(=O)C(CC)NC(=O)c1cccc([N+](=O)[O-])c1",
"Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)no1",
"Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC(c4ccccc4)CC3=O)c2)s1",
"O=C1NC(=O)C2(CO... | [
"42c344d4defcfba6b979291455e53bc0bdfdb60578dc03987e1dba51775033ba",
"30c06e8db0ccb807febdece3f210e7fadd43df53b1315622f07039bd646a2b19",
"2170bb78f5575ea2cff691dc4acbc07debd5db2328f08a950fb6220bb6bbbf24",
"afe74df7dd82124f8b936070862d3b2de3ed1f4553ac82be8929294f3e5c81b4",
"53944d7f8528a60a497f2002db07540b701... | 1 |
pubchem:743279 | CC(=O)Oc1ccccc1C(=O)C=Cc1cccc([N+](=O)[O-])c1 | 10c0c4d4885e82a16b4bcf6de0f5a7f5ccf274dece08a2706dbe0ee0f0c34046 | [
"COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2c(C)nn(C)c2C)cc1",
"CCOC(=O)c1ccc2[nH]c3ccccc3c2c1",
"CC(C)(O)CNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O",
"CCCNC(=O)C(CC)NC(=O)c1cccc([N+](=O)[O-])c1",
"Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)no1",
"Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC(c4ccccc4)CC3=O)c2)s1",
"O=C1NC(=O)C2(CO... | [
"42c344d4defcfba6b979291455e53bc0bdfdb60578dc03987e1dba51775033ba",
"30c06e8db0ccb807febdece3f210e7fadd43df53b1315622f07039bd646a2b19",
"2170bb78f5575ea2cff691dc4acbc07debd5db2328f08a950fb6220bb6bbbf24",
"afe74df7dd82124f8b936070862d3b2de3ed1f4553ac82be8929294f3e5c81b4",
"53944d7f8528a60a497f2002db07540b701... | 1 |
pubchem:743279 | CC(=O)Oc1ccccc1C(=O)C=Cc1cccc([N+](=O)[O-])c1 | 10c0c4d4885e82a16b4bcf6de0f5a7f5ccf274dece08a2706dbe0ee0f0c34046 | [
"COC(=O)C(C(=O)OC)C1CCCCC1NS(=O)(=O)c1ccc(C)cc1",
"CC(C)(C)c1ccc(NC(=O)CC2(C(F)(F)F)OCCO2)cc1",
"CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCCC2)cc1",
"Cc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1cccnc1",
"COC(=O)C(C(=O)Nc1cccc(Cl)c1C)C1CCCC1",
"CCOc1ccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)cc1",
"c1c... | [
"178b632762b9df6ede6da73092e32a44af752272d3149e354de97e6cd6f89e08",
"5e1e75508fda5d963d7d415de2f5055bbc113e88cc9ad3b1d6072b01a6c5c544",
"6b7f6cf8a846ddd14386571f3bccea4eefca11b96e2b2d84d1f91ea15c789009",
"5e3142063dfc2505955c6994099a7ae5e1674b51740194d79ec798f7469541c0",
"60e9415451e2c74dfd7cbb356ebb0b216d7... | 1 |
pubchem:743279 | CCOC(=O)c1nc(Nc2ccc(Nc3ccccc3)cc2)c2ccccc2n1 | 0363765d51ed8bf3f9f1876c5ac24a7aba1c42d9f01cb2058982a5b5ce8cb586 | [
"COC(=O)C(C(=O)OC)C1CCCCC1NS(=O)(=O)c1ccc(C)cc1",
"CC(C)(C)c1ccc(NC(=O)CC2(C(F)(F)F)OCCO2)cc1",
"CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCCC2)cc1",
"Cc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1cccnc1",
"COC(=O)C(C(=O)Nc1cccc(Cl)c1C)C1CCCC1",
"CCOc1ccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)cc1",
"c1c... | [
"178b632762b9df6ede6da73092e32a44af752272d3149e354de97e6cd6f89e08",
"5e1e75508fda5d963d7d415de2f5055bbc113e88cc9ad3b1d6072b01a6c5c544",
"6b7f6cf8a846ddd14386571f3bccea4eefca11b96e2b2d84d1f91ea15c789009",
"5e3142063dfc2505955c6994099a7ae5e1674b51740194d79ec798f7469541c0",
"60e9415451e2c74dfd7cbb356ebb0b216d7... | 1 |
pubchem:743279 | CCOC(=O)c1nc(Nc2ccc(Nc3ccccc3)cc2)c2ccccc2n1 | 0363765d51ed8bf3f9f1876c5ac24a7aba1c42d9f01cb2058982a5b5ce8cb586 | [
"CC(=O)CC1c2cc(F)ccc2C=C(c2ccsc2)N1c1ccc(-c2cccnc2)cc1",
"NC(=O)c1ccc(N=Cc2c(O)ccc3ccccc23)cc1",
"CCOC(=O)c1ccc(NC(=S)Nc2ccc(C)cc2)cc1",
"Cc1nnc(NC(=O)C(C)Sc2nnc(-c3ccco3)n2C(C)C)s1",
"Nc1nc(N)c2cc(S(=O)(=O)c3cccc(C(F)(F)F)c3)ccc2n1",
"COc1cccc(NC(=S)/C(=C(\\[O-])c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1",
"CC1(C... | [
"750c6e02da94b825b16e23fdaff29adadf632d13dd55ad65e482e88f4c2d89b8",
"384fb69c6a8bd4ec187459437bedd6a08df26519bff58d03c986fb9242e16d95",
"293615800344ba1794fad2341ff0c2639fdd913c8000b37efb3cf640cdca89af",
"42b72aeb8a2d9f66fc8a7a5e0666303e2f4d57061c956a1c1bbf94133f643f35",
"ec9d5adca426d681a0550af2da29f84a538... | 1 |
pubchem:743279 | CC(C)(C)c1ccccc1NC(=O)Nc1nc(C(N)Cc2ccc(F)cc2)cs1 | 43173e034d7d02f9b4d5e4faba49c46fcbd56c61047f76f7e7881629aabef152 | [
"CC(=O)CC1c2cc(F)ccc2C=C(c2ccsc2)N1c1ccc(-c2cccnc2)cc1",
"NC(=O)c1ccc(N=Cc2c(O)ccc3ccccc23)cc1",
"CCOC(=O)c1ccc(NC(=S)Nc2ccc(C)cc2)cc1",
"Cc1nnc(NC(=O)C(C)Sc2nnc(-c3ccco3)n2C(C)C)s1",
"Nc1nc(N)c2cc(S(=O)(=O)c3cccc(C(F)(F)F)c3)ccc2n1",
"COc1cccc(NC(=S)/C(=C(\\[O-])c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1",
"CC1(C... | [
"750c6e02da94b825b16e23fdaff29adadf632d13dd55ad65e482e88f4c2d89b8",
"384fb69c6a8bd4ec187459437bedd6a08df26519bff58d03c986fb9242e16d95",
"293615800344ba1794fad2341ff0c2639fdd913c8000b37efb3cf640cdca89af",
"42b72aeb8a2d9f66fc8a7a5e0666303e2f4d57061c956a1c1bbf94133f643f35",
"ec9d5adca426d681a0550af2da29f84a538... | 1 |
pubchem:743279 | CC(C)(C)c1ccccc1NC(=O)Nc1nc(C(N)Cc2ccc(F)cc2)cs1 | 43173e034d7d02f9b4d5e4faba49c46fcbd56c61047f76f7e7881629aabef152 | [
"N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1",
"Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CS(=O)(=O)C3)cc1",
"Cc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(=O)[nH]1",
"CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccccc1)Cc1cccnc1",
"COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br",
"CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1",
"O=C(NCc1ccc... | [
"ecf87f5245c74736e1da59bf97014738072d1ccc974cbeb6aa2090ad9656539b",
"08926084134eb909d7ef76748e7bb362351534f307bc143c29cda10526c4051a",
"7734470a9e5173c006d24b1fb6e917837b68ed5dc1d80b17fc9370dd93094111",
"1dc4b91824bc799ca0a27b98180a6a4ea96a88c9117c86ecdc513deabd77da8f",
"544dcb7c77b751ce4e608c20123af62d6c9... | 1 |
pubchem:743279 | Cc1ccc([N+](=O)[O-])cc1N=C1C(=O)Nc2ccccc21 | 20e30fcc7f33dd777eb918941501c90b30aa0684aa88d2e69aaec2bf9bde1ca8 | [
"N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1",
"Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CS(=O)(=O)C3)cc1",
"Cc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(=O)[nH]1",
"CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccccc1)Cc1cccnc1",
"COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br",
"CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1",
"O=C(NCc1ccc... | [
"ecf87f5245c74736e1da59bf97014738072d1ccc974cbeb6aa2090ad9656539b",
"08926084134eb909d7ef76748e7bb362351534f307bc143c29cda10526c4051a",
"7734470a9e5173c006d24b1fb6e917837b68ed5dc1d80b17fc9370dd93094111",
"1dc4b91824bc799ca0a27b98180a6a4ea96a88c9117c86ecdc513deabd77da8f",
"544dcb7c77b751ce4e608c20123af62d6c9... | 1 |
pubchem:743279 | Cc1ccc([N+](=O)[O-])cc1N=C1C(=O)Nc2ccccc21 | 20e30fcc7f33dd777eb918941501c90b30aa0684aa88d2e69aaec2bf9bde1ca8 | [
"CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(SC)nc3)C2=O)cc1",
"CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(F)c1",
"O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Cl)cc1Cl",
"COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1",
"C=c1oc(=Cc2ccccc2)c(O)c1C(=O)OCC",
"COc1cccc(NC(=O)NNC(=O)c2cc3sccc3[nH]2)c1",
"COc1ccc(CSc2nc(=O)... | [
"4becf042e17fa564cfcf9e36ba12c2a5c42714c161c766cfb8cbc46430f57152",
"18c309b910b16373c8b408b73e7bd3030c3319e85ee0442fb441e86a5702369a",
"3ed1164bc76a2581480482b31063411279642c2b4bfcc9e156867f8381afd0be",
"7fec2500e9827dbe6d9ca9b068e19418eaa8b406a279b68f9d0d92bdfe9100e0",
"a50328ebd8d8dce4aba7a85bbbb922d0c93... | 1 |
pubchem:743279 | O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 | 5267fb5f6145d4240788d37d4ab63b98993e0a36902ca0240cfce1ccb1b83f35 | [
"CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(SC)nc3)C2=O)cc1",
"CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(F)c1",
"O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Cl)cc1Cl",
"COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1",
"C=c1oc(=Cc2ccccc2)c(O)c1C(=O)OCC",
"COc1cccc(NC(=O)NNC(=O)c2cc3sccc3[nH]2)c1",
"COc1ccc(CSc2nc(=O)... | [
"4becf042e17fa564cfcf9e36ba12c2a5c42714c161c766cfb8cbc46430f57152",
"18c309b910b16373c8b408b73e7bd3030c3319e85ee0442fb441e86a5702369a",
"3ed1164bc76a2581480482b31063411279642c2b4bfcc9e156867f8381afd0be",
"7fec2500e9827dbe6d9ca9b068e19418eaa8b406a279b68f9d0d92bdfe9100e0",
"a50328ebd8d8dce4aba7a85bbbb922d0c93... | 1 |
pubchem:743279 | O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 | 5267fb5f6145d4240788d37d4ab63b98993e0a36902ca0240cfce1ccb1b83f35 | [
"O=C(Nc1ccc(F)cc1)C(c1ccnc2ccccc12)N1CCN(CC(=O)N2CCCC2)CC1",
"COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc(OC)c1OC",
"CCOC(=O)/C(C#N)=C/c1c(N2CCN(CC)CC2)nc2c(C)cccn2c1=O",
"COc1ccc(C(=O)CCC(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1",
"CCN(CC(O)COCc1ccc(Cl)cc1)C1CCCCC1",
"COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C... | [
"fd725e9315492bc1f9c19eb1c3e83f3437209aa22bfa4a267862343276512fea",
"baeea582c5b61b7ba60c277f33db705fae0d6b5008f58e69a55659f3664c9e01",
"ffe67c46e067eeeb26ece21929116d2528d7e3af726f04f7bb0c651760ec2ada",
"06ab5afecb4dc608b84bc0f9d7d08f41f3d8a395bc98585724670c7aca106da1",
"fc0b986e947fa667b20e3a5aad0f03c10fc... | 1 |
pubchem:743279 | Cc1ccc(C)c(-c2[nH]ncc2CN2CCCC(CO)(Cc3ccccc3C)C2)c1 | f19d4608d0a9291403d3fd8af276e35baab0e4df09ddafc08df181c8da0948c3 | [
"O=C(Nc1ccc(F)cc1)C(c1ccnc2ccccc12)N1CCN(CC(=O)N2CCCC2)CC1",
"COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc(OC)c1OC",
"CCOC(=O)/C(C#N)=C/c1c(N2CCN(CC)CC2)nc2c(C)cccn2c1=O",
"COc1ccc(C(=O)CCC(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1",
"CCN(CC(O)COCc1ccc(Cl)cc1)C1CCCCC1",
"COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C... | [
"fd725e9315492bc1f9c19eb1c3e83f3437209aa22bfa4a267862343276512fea",
"baeea582c5b61b7ba60c277f33db705fae0d6b5008f58e69a55659f3664c9e01",
"ffe67c46e067eeeb26ece21929116d2528d7e3af726f04f7bb0c651760ec2ada",
"06ab5afecb4dc608b84bc0f9d7d08f41f3d8a395bc98585724670c7aca106da1",
"fc0b986e947fa667b20e3a5aad0f03c10fc... | 1 |
pubchem:743279 | Cc1ccc(C)c(-c2[nH]ncc2CN2CCCC(CO)(Cc3ccccc3C)C2)c1 | f19d4608d0a9291403d3fd8af276e35baab0e4df09ddafc08df181c8da0948c3 | [
"CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1=O",
"Cn1c(=O)[nH]c(O)c(C=Nc2ccc(F)cc2)c1=O",
"Cc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1Cl",
"C#CCN(C[C@@H]1[C@@H](OC(=O)NCC2CCCCC2)[C@@H](OC(=O)NCC2CCCCC2)Cn2c(=O)n(CCCCCC)c(=O)n21)S(=O)(=O)c1ccc(C)cc1",
"CCc1ccc(NC(=O)COC(=O)CN2C(=O)COc3ccccc32)cc... | [
"b5cf2e63db147eaf6caf92c830fdc7b227409537c1195fc287f255182eb31646",
"49659a8e375f7070c11c629938a0ebc2743a983215efbc2c538feb5cf2b50abe",
"2b28109d076aaa95f73fb5175ab4dbf9490baa96c758c89dbbafdad267b9b65f",
"0073b779e7f176ad06f85d1c2cd1732f65da408dc987a7807d602501bcf0cbf5",
"835034cd6a8dd8c1d61d249594cf6c3c3fa... | 1 |
pubchem:743279 | COC(=O)[C@]12CCCCC=C1N(CCC1=CCCCC1)C(=O)C(CC(=O)NCCc1ccccc1OC)C2 | dc6b5df20f42a29d745d41167b59feff72fea82ec1fe54ac6c483b84060cb79a | [
"CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1=O",
"Cn1c(=O)[nH]c(O)c(C=Nc2ccc(F)cc2)c1=O",
"Cc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1Cl",
"C#CCN(C[C@@H]1[C@@H](OC(=O)NCC2CCCCC2)[C@@H](OC(=O)NCC2CCCCC2)Cn2c(=O)n(CCCCCC)c(=O)n21)S(=O)(=O)c1ccc(C)cc1",
"CCc1ccc(NC(=O)COC(=O)CN2C(=O)COc3ccccc32)cc... | [
"b5cf2e63db147eaf6caf92c830fdc7b227409537c1195fc287f255182eb31646",
"49659a8e375f7070c11c629938a0ebc2743a983215efbc2c538feb5cf2b50abe",
"2b28109d076aaa95f73fb5175ab4dbf9490baa96c758c89dbbafdad267b9b65f",
"0073b779e7f176ad06f85d1c2cd1732f65da408dc987a7807d602501bcf0cbf5",
"835034cd6a8dd8c1d61d249594cf6c3c3fa... | 1 |
pubchem:743279 | COC(=O)[C@]12CCCCC=C1N(CCC1=CCCCC1)C(=O)C(CC(=O)NCCc1ccccc1OC)C2 | dc6b5df20f42a29d745d41167b59feff72fea82ec1fe54ac6c483b84060cb79a | [
"CN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1",
"CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1",
"Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1",
"CC(C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1cnccn1)c1ccccc1",
"COc1cc(C=NNC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O",
"COc1cccc(CNC(=O)Cc2csc(Nc... | [
"d421eb182b1e73ed833d86e23ea7b87185ab7e49eb7ad1d20c0d56d3cbd66d73",
"4110d061574562093fb50343a968db3e69042f14fff82fdc8e661653d3c0910d",
"b6ad7e18ea761b18cc180f0f5b93228f6f078e6381b3d6fb5fdc3967b775e172",
"05ad93d58d4f81cf9a9b16dc7b811f2020dbef12165fad8d7613c65ce7ea07d9",
"4cdee1e40b7b67024bffee1c8b33200f329... | 1 |
pubchem:743279 | CN(C)CCCNS(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 | 80a32fff01e909b7ccafe95c525158dbc34467b1b2e807f945d4e9bd2834b99d | [
"CN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1",
"CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1",
"Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1",
"CC(C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1cnccn1)c1ccccc1",
"COc1cc(C=NNC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O",
"COc1cccc(CNC(=O)Cc2csc(Nc... | [
"d421eb182b1e73ed833d86e23ea7b87185ab7e49eb7ad1d20c0d56d3cbd66d73",
"4110d061574562093fb50343a968db3e69042f14fff82fdc8e661653d3c0910d",
"b6ad7e18ea761b18cc180f0f5b93228f6f078e6381b3d6fb5fdc3967b775e172",
"05ad93d58d4f81cf9a9b16dc7b811f2020dbef12165fad8d7613c65ce7ea07d9",
"4cdee1e40b7b67024bffee1c8b33200f329... | 1 |
pubchem:743279 | CN(C)CCCNS(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 | 80a32fff01e909b7ccafe95c525158dbc34467b1b2e807f945d4e9bd2834b99d | [
"CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1",
"Cc1noc(C(F)(F)F)c1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1",
"CC1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O",
"COc1ccc(NC(=O)CCN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c(C)c2)cc1",
"CCOC(=O)c1ccc(NC(C)=O)c([N+](=O)[O-])c1",
"CCOC(=O)C1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C... | [
"055c83018d2e69aaea43f461dc625b3c547da47295c0df8a7883fb51d8a653a7",
"8824cb690fc3452915fbbf92bbe3c82f71e734500571ce86214e9ae39c381e82",
"d5bb11f4a1bfa64d44ba3460f8873767c6034f9159e21608943f6e94d09b4b11",
"33ff44a055717a7c5b98a5987cbab1a61a31ae49499e8478878b1ec5f43c281b",
"0a5c6eaddfc0710de1fe3e6afce9fef919c... | 1 |
pubchem:743279 | CN(C)CCN1C(=O)C2C(C(=O)Nc3cc(Cl)cc(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1 | ec4b60b3432a719364e7bbf257402953c2ba4aea87126d12b022b812aab39ada | [
"CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1",
"Cc1noc(C(F)(F)F)c1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1",
"CC1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O",
"COc1ccc(NC(=O)CCN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c(C)c2)cc1",
"CCOC(=O)c1ccc(NC(C)=O)c([N+](=O)[O-])c1",
"CCOC(=O)C1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C... | [
"055c83018d2e69aaea43f461dc625b3c547da47295c0df8a7883fb51d8a653a7",
"8824cb690fc3452915fbbf92bbe3c82f71e734500571ce86214e9ae39c381e82",
"d5bb11f4a1bfa64d44ba3460f8873767c6034f9159e21608943f6e94d09b4b11",
"33ff44a055717a7c5b98a5987cbab1a61a31ae49499e8478878b1ec5f43c281b",
"0a5c6eaddfc0710de1fe3e6afce9fef919c... | 1 |
pubchem:743279 | CN(C)CCN1C(=O)C2C(C(=O)Nc3cc(Cl)cc(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1 | ec4b60b3432a719364e7bbf257402953c2ba4aea87126d12b022b812aab39ada | [
"CN(C)CCCOC(=O)c1ccc(Cl)cc1Cl",
"Cc1ccc(C(=O)OCC(=O)NCc2ccco2)s1",
"O=c1c2ccccc2nnn1Cc1nnc(-c2ccccc2Br)o1",
"O=C(Nc1cc(C(=O)N2CCOCC2)ccc1N1CCCC1)c1cccs1",
"O=C(NCc1ccco1)C1CSC2c3ccccc3C(=O)N12",
"O=C(CO/N=C/c1ccccc1Cl)N1CCCc2ccccc21",
"COc1ccc(CCC(=O)N=CC(=O)N/N=C(/C)c2ccco2)cc1"
] | [
"ec1dd10295106cff25488a8b34470d5fba88ed4d6ff6a6a749fa7e573acabe8d",
"084da4a5308c87c80059f9033141256bf1ef52cdf02e9cb64e1a2983a91c70f8",
"25cf4255950742c51fb0af74401ff4f62d88fe1e5f640763b8a04926816f13f8",
"5cf71c00cea54667d2c5e22500597d588d0bb490fef0a4596dbc5342d4d6e287",
"bb80352d64649d537c85f9aa2bfc28dcda5... | 1 |
pubchem:743279 | O=C(/C=C(/c1ccc(Cl)cc1)n1cncn1)c1ccccc1 | 332781fe1cbf33c97cc502b7aa151c7971af4160949fa8652440b143cd38389b | [
"CN(C)CCCOC(=O)c1ccc(Cl)cc1Cl",
"Cc1ccc(C(=O)OCC(=O)NCc2ccco2)s1",
"O=c1c2ccccc2nnn1Cc1nnc(-c2ccccc2Br)o1",
"O=C(Nc1cc(C(=O)N2CCOCC2)ccc1N1CCCC1)c1cccs1",
"O=C(NCc1ccco1)C1CSC2c3ccccc3C(=O)N12",
"O=C(CO/N=C/c1ccccc1Cl)N1CCCc2ccccc21",
"COc1ccc(CCC(=O)N=CC(=O)N/N=C(/C)c2ccco2)cc1"
] | [
"ec1dd10295106cff25488a8b34470d5fba88ed4d6ff6a6a749fa7e573acabe8d",
"084da4a5308c87c80059f9033141256bf1ef52cdf02e9cb64e1a2983a91c70f8",
"25cf4255950742c51fb0af74401ff4f62d88fe1e5f640763b8a04926816f13f8",
"5cf71c00cea54667d2c5e22500597d588d0bb490fef0a4596dbc5342d4d6e287",
"bb80352d64649d537c85f9aa2bfc28dcda5... | 1 |
pubchem:743279 | O=C(/C=C(/c1ccc(Cl)cc1)n1cncn1)c1ccccc1 | 332781fe1cbf33c97cc502b7aa151c7971af4160949fa8652440b143cd38389b | [
"CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(C)c(C)c2)CC1",
"Clc1cnc(Nc2cccnc2)c(Cl)c1",
"COc1ccc(CC(=NC(=O)c2ccco2)C(=O)N2CCOCC2)cc1",
"COc1ccccc1Cc1c(-c2ccc(OC)c(OC)c2)nc2cc(C)c(Br)c(C)n12",
"COc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(O)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1",
"COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)c... | [
"58fe92646b8063ab9afa2d35867fa20b475d3b011c3141572ff38ef1b327c361",
"dcf178575687ac3078dc47ce9c2bb40449d09c4319c54756a17cd5992c7c3e57",
"faa05f726b49c281bdebb18428954ca28bb849b68c251842400002d53c7dee91",
"c8cb54f1a09cea748cacbcff6261617ca479c0629ade5578e746c69dd5bb0c57",
"d9082b1671ed5c69e58159a549bb46bf303... | 1 |
pubchem:743279 | CCN1CC(CNCc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)CC1=O | 53b3bf2302083d0e1a0f2e0a9b232e23911f0cc5e6f67eda338e57630b9258ad | [
"CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(C)c(C)c2)CC1",
"Clc1cnc(Nc2cccnc2)c(Cl)c1",
"COc1ccc(CC(=NC(=O)c2ccco2)C(=O)N2CCOCC2)cc1",
"COc1ccccc1Cc1c(-c2ccc(OC)c(OC)c2)nc2cc(C)c(Br)c(C)n12",
"COc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(O)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1",
"COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)c... | [
"58fe92646b8063ab9afa2d35867fa20b475d3b011c3141572ff38ef1b327c361",
"dcf178575687ac3078dc47ce9c2bb40449d09c4319c54756a17cd5992c7c3e57",
"faa05f726b49c281bdebb18428954ca28bb849b68c251842400002d53c7dee91",
"c8cb54f1a09cea748cacbcff6261617ca479c0629ade5578e746c69dd5bb0c57",
"d9082b1671ed5c69e58159a549bb46bf303... | 1 |
pubchem:743279 | CCN1CC(CNCc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)CC1=O | 53b3bf2302083d0e1a0f2e0a9b232e23911f0cc5e6f67eda338e57630b9258ad | [
"CC1=CCc2c(c(O)n(-c3ccc(S(N)(=O)=O)cc3)c2O)C1",
"CC(=O)C1C(=O)C(=O)N(c2ccc(Br)cn2)C1c1ccccc1F",
"CCOC(=O)Cn1c(-c2ccccc2)ccc(C#N)c1=O",
"COc1ccccc1N=C1SC(C(=O)Nc2ccc(F)cc2)CC(=O)N1C",
"CSc1nc2ccccc2n1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O",
"CCOC(=O)C(CCCOc1ccccc1C)C(=O)OCC",
"COc1cccc(=O)c2c(C)n(C)c(C)c12"
] | [
"13c05173a16af2c30b4e7a84d853ecd807626947376c2e1c6c1421a761fff7d0",
"fde87f5f6d5638156a8b97a2da953ee7ba6db3a6dfaacdb3b8e78d00c706ab60",
"d7455d34d1465ab45a2a0b8939c93300f1a7f728eab84b1cf1fbf6e173d4b54e",
"8c102e0b1a5ef11089c17b12b9f1402fd2645c0cbf54d0de4bd6995c84654916",
"587078e4c35db81136acf550a0a1a797857... | 1 |
pubchem:743279 | COc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)c1 | 17886811007a98bde7317732cd69174cd2b9a8c0bd127d333e33da0721e4d204 | [
"CC1=CCc2c(c(O)n(-c3ccc(S(N)(=O)=O)cc3)c2O)C1",
"CC(=O)C1C(=O)C(=O)N(c2ccc(Br)cn2)C1c1ccccc1F",
"CCOC(=O)Cn1c(-c2ccccc2)ccc(C#N)c1=O",
"COc1ccccc1N=C1SC(C(=O)Nc2ccc(F)cc2)CC(=O)N1C",
"CSc1nc2ccccc2n1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O",
"CCOC(=O)C(CCCOc1ccccc1C)C(=O)OCC",
"COc1cccc(=O)c2c(C)n(C)c(C)c12"
] | [
"13c05173a16af2c30b4e7a84d853ecd807626947376c2e1c6c1421a761fff7d0",
"fde87f5f6d5638156a8b97a2da953ee7ba6db3a6dfaacdb3b8e78d00c706ab60",
"d7455d34d1465ab45a2a0b8939c93300f1a7f728eab84b1cf1fbf6e173d4b54e",
"8c102e0b1a5ef11089c17b12b9f1402fd2645c0cbf54d0de4bd6995c84654916",
"587078e4c35db81136acf550a0a1a797857... | 1 |
pubchem:743279 | COc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)c1 | 17886811007a98bde7317732cd69174cd2b9a8c0bd127d333e33da0721e4d204 | [
"COc1ccccc1CNCc1ccc(C)cc1",
"Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCCC2=CCCCC2)CC1",
"CC(=O)Nc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1",
"O=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc2c(c1)OCCO2",
"Cc1cc(SCC(=O)NN=Cc2ccc(O)c(O)c2)c(C)cc1Br",
"COC(=O)C1C(=N)Oc2cc(C)[nH]c(=O)c2C1c1cccnc1",
"CCc1nc2ccc(C(=O)NCc3cccs3)cn2c1N(CC)CCN... | [
"aba984a1987609b18339282f56fb726e3f971768cc0ec4f29da91560a3e6821b",
"e95241b53a347a670a9aedeeafec75b9afca7f6d3b8f0a0ba90ada240bf14245",
"d0599f2e3862434c355843c8a0e98c8ecbc2438c78962991b5e45341266a9f71",
"3a77738aa262155cf23b539daefcf47236c9b3f62048104e69b091522c8a3815",
"307a95c1408f443ade5484344b095f2e1d1... | 1 |
pubchem:743279 | O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12 | 6d15e5171ca0f26a7db705c93b714e6c56c3235649b341ba43dde097cb8419dc | [
"COc1ccccc1CNCc1ccc(C)cc1",
"Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCCC2=CCCCC2)CC1",
"CC(=O)Nc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1",
"O=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc2c(c1)OCCO2",
"Cc1cc(SCC(=O)NN=Cc2ccc(O)c(O)c2)c(C)cc1Br",
"COC(=O)C1C(=N)Oc2cc(C)[nH]c(=O)c2C1c1cccnc1",
"CCc1nc2ccc(C(=O)NCc3cccs3)cn2c1N(CC)CCN... | [
"aba984a1987609b18339282f56fb726e3f971768cc0ec4f29da91560a3e6821b",
"e95241b53a347a670a9aedeeafec75b9afca7f6d3b8f0a0ba90ada240bf14245",
"d0599f2e3862434c355843c8a0e98c8ecbc2438c78962991b5e45341266a9f71",
"3a77738aa262155cf23b539daefcf47236c9b3f62048104e69b091522c8a3815",
"307a95c1408f443ade5484344b095f2e1d1... | 1 |
pubchem:743279 | O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12 | 6d15e5171ca0f26a7db705c93b714e6c56c3235649b341ba43dde097cb8419dc | [
"CC1(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2c(Cl)ccc(Cl)c21",
"CCOC(=O)C1C(C)=NC(=O)C(C(N)=O)C12CCCC2",
"CCOC(=O)Cn1c(=NC(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21",
"O=C(Nc1cc(F)ccc1F)C1CCCN1S(=O)(=O)c1cccc2nsnc12",
"CCOC(=O)c1c[nH]c2ncnn2c1=O",
"CCc1ccc(NC(=O)CSCCN2C(=O)c3ccccc3C2=O)cc1",
"CN(C)S(=O)(=O)c1cccc(N... | [
"309dbef965b1c1da68967d1d422e7f6c1b593e76dc63eeec19dbea30d39077d8",
"f9752adb96a378d9ada6d9a918f20b0fded95f96b9a6ba08729b85d4686cd811",
"39705545c90fb9fb46c8954d310e6de96701f8ae08e234d273e7c53b9936ef4a",
"1d709773671855729f6b11ba03ca63b49c8b48f208521d4de739b5750701087f",
"e7ffff08c28ee9ce87d3bb5ab8be9e1541d... | 1 |
pubchem:743279 | COc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC | dc869b17276f0795e3e0a5e75734c3535409749cbaec658eb77cf24d85d9f297 | [
"CC1(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2c(Cl)ccc(Cl)c21",
"CCOC(=O)C1C(C)=NC(=O)C(C(N)=O)C12CCCC2",
"CCOC(=O)Cn1c(=NC(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21",
"O=C(Nc1cc(F)ccc1F)C1CCCN1S(=O)(=O)c1cccc2nsnc12",
"CCOC(=O)c1c[nH]c2ncnn2c1=O",
"CCc1ccc(NC(=O)CSCCN2C(=O)c3ccccc3C2=O)cc1",
"CN(C)S(=O)(=O)c1cccc(N... | [
"309dbef965b1c1da68967d1d422e7f6c1b593e76dc63eeec19dbea30d39077d8",
"f9752adb96a378d9ada6d9a918f20b0fded95f96b9a6ba08729b85d4686cd811",
"39705545c90fb9fb46c8954d310e6de96701f8ae08e234d273e7c53b9936ef4a",
"1d709773671855729f6b11ba03ca63b49c8b48f208521d4de739b5750701087f",
"e7ffff08c28ee9ce87d3bb5ab8be9e1541d... | 1 |
pubchem:743279 | COc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC | dc869b17276f0795e3e0a5e75734c3535409749cbaec658eb77cf24d85d9f297 | [
"Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCc3ccco3)sc21",
"Cc1cc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1OCC(N)=O",
"O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccco1",
"C(=C/c1ccccc1)\\CN1CCN(C(c2ccccc2)c2ccccc2)CC1",
"COC(=O)Cc1cc(=O)[nH]c(=NC(=N)Nc2cccc(C)c2)[nH]1",
"CCOC(=O)c1c(NC(=O)C(C)Sc2cccc[n+]2[O-])sc2c1CCN(Cc1cccc... | [
"7b72c9a08f9468161aef511bf57f13623f990bf336922a34dd6ba1d583664a31",
"7688f3aa6bb01a231210b061a2e1d040c2d982e300221c599c297f1168e76735",
"e41a3f2b76d825cd566a496b4ccaffa16a43193433e432de4540338393e7fa4f",
"51cc3dd8a2a628c09216d2396d9cccd0675e70ce238b5081d08e395f8580917a",
"b7899a24b1c04dd19f546084caf75b7a5a5... | 1 |
pubchem:743279 | CC1(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 | e15bbdcf199a31ac26c1b4b5ace4471e089d492a2aeb5f4a24854bf693b3894d | [
"Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCc3ccco3)sc21",
"Cc1cc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1OCC(N)=O",
"O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccco1",
"C(=C/c1ccccc1)\\CN1CCN(C(c2ccccc2)c2ccccc2)CC1",
"COC(=O)Cc1cc(=O)[nH]c(=NC(=N)Nc2cccc(C)c2)[nH]1",
"CCOC(=O)c1c(NC(=O)C(C)Sc2cccc[n+]2[O-])sc2c1CCN(Cc1cccc... | [
"7b72c9a08f9468161aef511bf57f13623f990bf336922a34dd6ba1d583664a31",
"7688f3aa6bb01a231210b061a2e1d040c2d982e300221c599c297f1168e76735",
"e41a3f2b76d825cd566a496b4ccaffa16a43193433e432de4540338393e7fa4f",
"51cc3dd8a2a628c09216d2396d9cccd0675e70ce238b5081d08e395f8580917a",
"b7899a24b1c04dd19f546084caf75b7a5a5... | 1 |
pubchem:743279 | CC1(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 | e15bbdcf199a31ac26c1b4b5ace4471e089d492a2aeb5f4a24854bf693b3894d | [
"COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)oc2c1",
"COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC",
"COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1n[nH]c(=O)c2ccccc12",
"COc1ccc(CNC(=O)c2ccc(-n3cncn3)c3ccoc23)cc1OC",
"Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1",
"CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NCc3ccccc3)cc2CC1C",
"CCO... | [
"51625300deb09269e6a8d9c1546717dfd988673f79a4749594ef27baae3ca526",
"c2e0f63f758235cbe0ad808a5ae864ecea511601eaa1d77bf541eeb5c0df000f",
"ee9127a2df4ba47047ace9f89fb9b11b0f31d098de098eaa5afe08bfed397b0e",
"9c02526008cf3b0708764901dbba63b762e623ec04891eb560424c5ac82981ac",
"e39236620731daa5a3011f639a40430aebd... | 1 |
pubchem:743279 | FC(F)(F)C(Oc1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1)C(F)(F)F | dd6e04afec26a0afca692b510c122905863158dc8d188a471514975832c2ffd8 | [
"COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)oc2c1",
"COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC",
"COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1n[nH]c(=O)c2ccccc12",
"COc1ccc(CNC(=O)c2ccc(-n3cncn3)c3ccoc23)cc1OC",
"Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1",
"CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NCc3ccccc3)cc2CC1C",
"CCO... | [
"51625300deb09269e6a8d9c1546717dfd988673f79a4749594ef27baae3ca526",
"c2e0f63f758235cbe0ad808a5ae864ecea511601eaa1d77bf541eeb5c0df000f",
"ee9127a2df4ba47047ace9f89fb9b11b0f31d098de098eaa5afe08bfed397b0e",
"9c02526008cf3b0708764901dbba63b762e623ec04891eb560424c5ac82981ac",
"e39236620731daa5a3011f639a40430aebd... | 1 |
pubchem:743279 | FC(F)(F)C(Oc1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1)C(F)(F)F | dd6e04afec26a0afca692b510c122905863158dc8d188a471514975832c2ffd8 | [
"C=c1c(=Cc2[nH]c(=O)[nH]c2O)cc(C)n1C",
"O=C(c1ccc([N+](=O)[O-])cc1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2",
"O=C(Cn1nnc2ccccc21)c1ccc([N+](=O)[O-])cc1",
"COC(=O)c1cc(O)n(-c2ccc(S(N)(=O)=O)cc2)c1C",
"CC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1",
"c1ccc(-c2nnc(SCc3nnc(-c4cccs4)o3)o2)cc1",
"O=C1N(Cc2cccnc2)C[C@@H]2C... | [
"f4a0d56f9f3f77165819fe95c15d9354f0e005bcc5f2218c66dbf78a5be81873",
"97f0bc4a7c8d730646ef7da3dd124a3ad8661dc3c68fb2fac06346a6ba02287f",
"a332f78f4eac944c1eb9c2c99a7333b9555c1f3a65ea7d96b69b3313d2cbd93e",
"2e32c44b42d0448df8343304b3aa3d88a10c063482a4c8d8594494ece2e81df4",
"46d1d5c31ea01a7440ec5d81602e558ad62... | 1 |
pubchem:743279 | O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(F)cc1 | 9eca74a5aa57586f4c6c1d448351bb29b45d932f3da117ee6f25a43a914fb8e8 | [
"C=c1c(=Cc2[nH]c(=O)[nH]c2O)cc(C)n1C",
"O=C(c1ccc([N+](=O)[O-])cc1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2",
"O=C(Cn1nnc2ccccc21)c1ccc([N+](=O)[O-])cc1",
"COC(=O)c1cc(O)n(-c2ccc(S(N)(=O)=O)cc2)c1C",
"CC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1",
"c1ccc(-c2nnc(SCc3nnc(-c4cccs4)o3)o2)cc1",
"O=C1N(Cc2cccnc2)C[C@@H]2C... | [
"f4a0d56f9f3f77165819fe95c15d9354f0e005bcc5f2218c66dbf78a5be81873",
"97f0bc4a7c8d730646ef7da3dd124a3ad8661dc3c68fb2fac06346a6ba02287f",
"a332f78f4eac944c1eb9c2c99a7333b9555c1f3a65ea7d96b69b3313d2cbd93e",
"2e32c44b42d0448df8343304b3aa3d88a10c063482a4c8d8594494ece2e81df4",
"46d1d5c31ea01a7440ec5d81602e558ad62... | 1 |
pubchem:743279 | O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(F)cc1 | 9eca74a5aa57586f4c6c1d448351bb29b45d932f3da117ee6f25a43a914fb8e8 | [
"N#Cc1ccccc1OCc1nnc(-c2ccccc2Br)o1",
"CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C",
"COc1cccc(CNS(=O)(=O)c2cn(C)cn2)c1",
"COc1cccc(CNC(=O)COC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)c1",
"Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@H]1CO",
"O=c1[nH]c2ccccc2c2nc3ccccn3c12",
"CC(=O)N1C(=O)/C(=N\\N(C)c2ccccc2)c2ccccc21"
] | [
"884ab71267f439ebc154370f5d5b034baafc1867c568e8d847f382ac9901c44a",
"ddc684a2c78ec6e32d1416817a35350dc9b5e0355974fc72b4c7234dc9fbe81a",
"4342379bc96cdc3fea01effd36daf1055c16598d0966b60f9380b44c090106c0",
"e331681d31ae0cb7b181882da0ca94926653b03de2482c0d66718930f999ae37",
"c77e7177e55c7967d1cff217a5b1ba0e7f9... | 1 |
pubchem:743279 | COc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)cc1Br | e1d9c93d3a6e23536cd782f4597b86353b739f4e6fc684fa3cbf25a56d1c5a1d | [
"N#Cc1ccccc1OCc1nnc(-c2ccccc2Br)o1",
"CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C",
"COc1cccc(CNS(=O)(=O)c2cn(C)cn2)c1",
"COc1cccc(CNC(=O)COC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)c1",
"Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@H]1CO",
"O=c1[nH]c2ccccc2c2nc3ccccn3c12",
"CC(=O)N1C(=O)/C(=N\\N(C)c2ccccc2)c2ccccc21"
] | [
"884ab71267f439ebc154370f5d5b034baafc1867c568e8d847f382ac9901c44a",
"ddc684a2c78ec6e32d1416817a35350dc9b5e0355974fc72b4c7234dc9fbe81a",
"4342379bc96cdc3fea01effd36daf1055c16598d0966b60f9380b44c090106c0",
"e331681d31ae0cb7b181882da0ca94926653b03de2482c0d66718930f999ae37",
"c77e7177e55c7967d1cff217a5b1ba0e7f9... | 1 |
pubchem:743279 | COc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)cc1Br | e1d9c93d3a6e23536cd782f4597b86353b739f4e6fc684fa3cbf25a56d1c5a1d | [
"CCC(=Nc1ccc2c(c1)CCC2)c1c(O)[nH]c(=O)n(C2CCCCC2)c1=O",
"CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OCC)cc1",
"CNC(=O)c1c(NC(=O)c2ccc(-n3c(O)ccc3O)cc2)sc2c1CCC(C)C2",
"CCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1",
"Cc1ccccc1-n1nnnc1SCc1csc(-c2ccccc2)n1",
"CC(C)=CC(=O)Nc1cccc(S(=O)(=O)N=... | [
"938b13e2bfffd6f0b07e3fd4724e43fe2994020969036abe5e57781d6a21b963",
"222321bc61d57306edc0b56ea61f942fbe94e2ecd6795edca871c808a4ad5f32",
"252876044e00bcbaf07618f857844a443408160bee00a5edc881d9de1739b0f4",
"38ef3368d5c557b22d9fc139e61782572e8e09432968bfd4b583b832eb1673d5",
"ef51b65dc9775c6b236775a21d7232ed7bc... | 1 |
pubchem:743279 | CN(Cc1ccccc1)C1=CC(=[N+]2CCCCC2)CC(C)(C)C1 | 4bd8033eace2ad00ea33b2655b17d20d6faf02a84b7b4f7d0f89c5eaebe9fa78 | [
"CCC(=Nc1ccc2c(c1)CCC2)c1c(O)[nH]c(=O)n(C2CCCCC2)c1=O",
"CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OCC)cc1",
"CNC(=O)c1c(NC(=O)c2ccc(-n3c(O)ccc3O)cc2)sc2c1CCC(C)C2",
"CCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1",
"Cc1ccccc1-n1nnnc1SCc1csc(-c2ccccc2)n1",
"CC(C)=CC(=O)Nc1cccc(S(=O)(=O)N=... | [
"938b13e2bfffd6f0b07e3fd4724e43fe2994020969036abe5e57781d6a21b963",
"222321bc61d57306edc0b56ea61f942fbe94e2ecd6795edca871c808a4ad5f32",
"252876044e00bcbaf07618f857844a443408160bee00a5edc881d9de1739b0f4",
"38ef3368d5c557b22d9fc139e61782572e8e09432968bfd4b583b832eb1673d5",
"ef51b65dc9775c6b236775a21d7232ed7bc... | 1 |
pubchem:743279 | CN(Cc1ccccc1)C1=CC(=[N+]2CCCCC2)CC(C)(C)C1 | 4bd8033eace2ad00ea33b2655b17d20d6faf02a84b7b4f7d0f89c5eaebe9fa78 | [
"CC(C)CN=C1CC(C)(C)CC(=O)C1C(=S)Nc1ccccc1",
"CCCCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1",
"CCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(=O)OC(C)C)c1C",
"CSc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1",
"CCCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N",
"CC(C)(C)n1nnnc1C(c1ccccc1)N1CCC(n2c(=O)[nH]c3cccc... | [
"1c18151e182277c168469d6ff5605505f8b71cefb4f9342f987f335d1d4786bc",
"3dcee195a406b7a420a4528681eb2850d386e82b8aab9fef3c999379c0bcba4d",
"3d67a279b6ca89f65f533d8f62363c0492c9cdad6f96b0ec2d99731142416802",
"2f8f8275d69f17e4ce1d2e49cd1a43b20f0d34a22990ddc60eb19d5841afb355",
"91804bb5444078ed122ade900718943f5aa... | 1 |
pubchem:743279 | CNCCCCOc1ccc(C(C)(C)C)cc1Cl | 90c0627d199cd57d32048a0384b22738963aae57d46de4338e495ba19c168fc2 | [
"CC(C)CN=C1CC(C)(C)CC(=O)C1C(=S)Nc1ccccc1",
"CCCCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1",
"CCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(=O)OC(C)C)c1C",
"CSc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1",
"CCCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N",
"CC(C)(C)n1nnnc1C(c1ccccc1)N1CCC(n2c(=O)[nH]c3cccc... | [
"1c18151e182277c168469d6ff5605505f8b71cefb4f9342f987f335d1d4786bc",
"3dcee195a406b7a420a4528681eb2850d386e82b8aab9fef3c999379c0bcba4d",
"3d67a279b6ca89f65f533d8f62363c0492c9cdad6f96b0ec2d99731142416802",
"2f8f8275d69f17e4ce1d2e49cd1a43b20f0d34a22990ddc60eb19d5841afb355",
"91804bb5444078ed122ade900718943f5aa... | 1 |
pubchem:743279 | CNCCCCOc1ccc(C(C)(C)C)cc1Cl | 90c0627d199cd57d32048a0384b22738963aae57d46de4338e495ba19c168fc2 | [
"S=c1[nH]nnn1C12CC3CC(CC(C3)C1)C2",
"O=C(COC(=O)c1ccccc1O)Nc1cccc2ccccc12",
"Cc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])cc2[N+](=O)[O-])n1",
"CC1(C)CC(=O)C(C=NC2CCCCC2)C(=O)C1",
"c1ccc(-c2nc(NCc3cccs3)c3ccccc3n2)cc1",
"Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCc3ccccc32)c(C)n1C",
"CCOc1ccc(C2C(C(=O)c3cc... | [
"d57da73179d901be22b9c907cae7ae479a7c65266b194248476016ead620e9a1",
"f701d1da0d5116fbd35df9934b01a0ae7fd167c2175532b62d50147fda903244",
"498ff54935e0fd1aff37717fdb46be7e4fa756b8cb68a48a906a883bb8897b78",
"f9671b2a3cd231b4d5dbdd36647e093a1063be68f689db8d2a6d366267a0695a",
"f709c58ab52aad59acf9f09741a5afe8ed9... | 1 |
pubchem:743279 | O=[N+]([O-])c1ccc(S(=O)(=O)CC(CN2CCOCC2)N2CCOCC2)cc1 | 5086b624bc789fead4f02ae7e58a89db2ce97b1bfd7ecebe968b938344745435 | [
"S=c1[nH]nnn1C12CC3CC(CC(C3)C1)C2",
"O=C(COC(=O)c1ccccc1O)Nc1cccc2ccccc12",
"Cc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])cc2[N+](=O)[O-])n1",
"CC1(C)CC(=O)C(C=NC2CCCCC2)C(=O)C1",
"c1ccc(-c2nc(NCc3cccs3)c3ccccc3n2)cc1",
"Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCc3ccccc32)c(C)n1C",
"CCOc1ccc(C2C(C(=O)c3cc... | [
"d57da73179d901be22b9c907cae7ae479a7c65266b194248476016ead620e9a1",
"f701d1da0d5116fbd35df9934b01a0ae7fd167c2175532b62d50147fda903244",
"498ff54935e0fd1aff37717fdb46be7e4fa756b8cb68a48a906a883bb8897b78",
"f9671b2a3cd231b4d5dbdd36647e093a1063be68f689db8d2a6d366267a0695a",
"f709c58ab52aad59acf9f09741a5afe8ed9... | 1 |
pubchem:743279 | O=[N+]([O-])c1ccc(S(=O)(=O)CC(CN2CCOCC2)N2CCOCC2)cc1 | 5086b624bc789fead4f02ae7e58a89db2ce97b1bfd7ecebe968b938344745435 | [
"Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1C",
"Cc1ccc(C(=O)CCC(=O)Nc2cccc(C)c2)cc1",
"CCN1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1",
"O=C(O)c1ccccc1-c1ccc(/C=C2\\SC(=O)N(c3ccccc3)C2=O)o1",
"COCCNC(=O)c1ccc(-c2ccc(OC)cc2C)c2ccoc12",
"CN1C(C(=O)N2CCC3(CC2)OCCO3)=CC(c2ccc(F)cc2)=NS1(=O)=O",
... | [
"6704cf89d8a5b892a4f30d616743c637af520a8acead9d179d1bcd9ab3bec786",
"3fcb648c3d83be8582d9ac2c8bd628cc953f69b6a7ed8d254a0928628d227794",
"6c461a18cc276c6702e7d4ad47691a02e447a28c58ed59cd31a035ded4d63af1",
"0c9ed7661f88e4c6f69d1069ff7e118385839486ca679dbcc6c377d012442c39",
"c1137335f4f84d37db4ac8dd5757338b241... | 1 |
pubchem:743279 | O=C(NCc1ccccc1)c1c(Cl)nc(Cl)c(Cl)c1Cl | 045046a996254d3cdb0604babd84f3d74eead5643dec893563a2b3ad58af845d | [
"Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1C",
"Cc1ccc(C(=O)CCC(=O)Nc2cccc(C)c2)cc1",
"CCN1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1",
"O=C(O)c1ccccc1-c1ccc(/C=C2\\SC(=O)N(c3ccccc3)C2=O)o1",
"COCCNC(=O)c1ccc(-c2ccc(OC)cc2C)c2ccoc12",
"CN1C(C(=O)N2CCC3(CC2)OCCO3)=CC(c2ccc(F)cc2)=NS1(=O)=O",
... | [
"6704cf89d8a5b892a4f30d616743c637af520a8acead9d179d1bcd9ab3bec786",
"3fcb648c3d83be8582d9ac2c8bd628cc953f69b6a7ed8d254a0928628d227794",
"6c461a18cc276c6702e7d4ad47691a02e447a28c58ed59cd31a035ded4d63af1",
"0c9ed7661f88e4c6f69d1069ff7e118385839486ca679dbcc6c377d012442c39",
"c1137335f4f84d37db4ac8dd5757338b241... | 1 |
pubchem:743279 | O=C(NCc1ccccc1)c1c(Cl)nc(Cl)c(Cl)c1Cl | 045046a996254d3cdb0604babd84f3d74eead5643dec893563a2b3ad58af845d | [
"CC1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1",
"O=C(CSCCO)Nc1ccccc1",
"Cc1cc(C)c2nc(N3CCC(C(=O)NCCCN4CCCCC4)CC3)sc2c1",
"Cc1ccc(C(=O)NCC(=O)OCC(=O)NCCNC(=O)COC(=O)CNC(=O)c2ccc(C)cc2)cc1",
"CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O",
"c1nc(NC2CCCC2)c2[nH]cnc2n1",
"COc1ccc(C(=O)Nc2c(C(C)(C)C)nn(C)c2C(C)(C)C)cc1"
] | [
"9a30e86e4a79ab6fc040f63a53d1e7c2598adbd024d2a6dc7bf145b67ff9f6d6",
"fb3f906cc50080739643467c87cc1677b24bc7c88d4ef1b9de4d2d3cb9e48508",
"81c540db13ac0bb479baba0895f72ef5869149296bbc2424ac92e9cd1dcc2409",
"c8114f71591fa7c8acb414e372061fa2ab9ee61f055f39a2f3e592e027b26ccc",
"321401b8bb673424a108df8f17bbb5ef248... | 1 |
pubchem:743279 | O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccccc1F)Nc1ccccc1F | 208f7469e30aaa4e2321cb6bc2fdbcde0f184f1b6cd404d8c40642ba0190ccc4 | [
"CC1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1",
"O=C(CSCCO)Nc1ccccc1",
"Cc1cc(C)c2nc(N3CCC(C(=O)NCCCN4CCCCC4)CC3)sc2c1",
"Cc1ccc(C(=O)NCC(=O)OCC(=O)NCCNC(=O)COC(=O)CNC(=O)c2ccc(C)cc2)cc1",
"CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O",
"c1nc(NC2CCCC2)c2[nH]cnc2n1",
"COc1ccc(C(=O)Nc2c(C(C)(C)C)nn(C)c2C(C)(C)C)cc1"
] | [
"9a30e86e4a79ab6fc040f63a53d1e7c2598adbd024d2a6dc7bf145b67ff9f6d6",
"fb3f906cc50080739643467c87cc1677b24bc7c88d4ef1b9de4d2d3cb9e48508",
"81c540db13ac0bb479baba0895f72ef5869149296bbc2424ac92e9cd1dcc2409",
"c8114f71591fa7c8acb414e372061fa2ab9ee61f055f39a2f3e592e027b26ccc",
"321401b8bb673424a108df8f17bbb5ef248... | 1 |
pubchem:743279 | O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccccc1F)Nc1ccccc1F | 208f7469e30aaa4e2321cb6bc2fdbcde0f184f1b6cd404d8c40642ba0190ccc4 | [
"S=C(c1ccc2c(c1)OCO2)N1CCOCC1",
"Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCC(C)C3)cc12",
"COc1ccc(N=C2CCc3ccccc3N2)cc1",
"O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccncc1",
"Cc1ccc(S(=O)(=O)NCCC(=O)NCCCSc2ccccc2)cc1",
"Cc1ccc(NC(=O)C(NC(=O)C2Cc3ccccc3CN2)c2ccccc2)c(C)c1",
"CC(C)C(NC(=O)C1CC(=O)N(Cc2... | [
"9edd937f9cc22b8afbb2c1997dabbea9cfeb94cacef3972ed70e20f6c6683e5d",
"f322e03ddacd5223fa63d30f32221e2166bcbb623f46b5f602c693e6df755523",
"2165732a4ced49d24f98c7d8383cf9f2f38a80f1631a3b1feb844fed0109f603",
"47921098f2dc7cc98721a693d57610efd2b7f4f64619464390708609be52ad60",
"94b900d7eb5d46f74e07a4269eaf8cf5afd... | 1 |
pubchem:743279 | CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O | ea06fc33463a090051410da210362ffdea2ef9f37009f54b03cfb045831a8894 | [
"S=C(c1ccc2c(c1)OCO2)N1CCOCC1",
"Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCC(C)C3)cc12",
"COc1ccc(N=C2CCc3ccccc3N2)cc1",
"O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccncc1",
"Cc1ccc(S(=O)(=O)NCCC(=O)NCCCSc2ccccc2)cc1",
"Cc1ccc(NC(=O)C(NC(=O)C2Cc3ccccc3CN2)c2ccccc2)c(C)c1",
"CC(C)C(NC(=O)C1CC(=O)N(Cc2... | [
"9edd937f9cc22b8afbb2c1997dabbea9cfeb94cacef3972ed70e20f6c6683e5d",
"f322e03ddacd5223fa63d30f32221e2166bcbb623f46b5f602c693e6df755523",
"2165732a4ced49d24f98c7d8383cf9f2f38a80f1631a3b1feb844fed0109f603",
"47921098f2dc7cc98721a693d57610efd2b7f4f64619464390708609be52ad60",
"94b900d7eb5d46f74e07a4269eaf8cf5afd... | 1 |
pubchem:743279 | CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O | ea06fc33463a090051410da210362ffdea2ef9f37009f54b03cfb045831a8894 | [
"CCOc1cccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)c1",
"CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2CO)CC1",
"NC(=O)C1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)N1",
"O=C(c1ccc2[nH]cnc2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1",
"COc1cc(C#Cc2ccc3cc(C(C)(C)O)oc(=O)c3c2)cc(OC)c1",
"O=S(=O)(N1CCCC... | [
"05c7535fcffe61078ee692f244741f29da99133ed6a7e09acc685c33c1b8c8c3",
"0d7da8c8d441feff580e245c8d9e6326cf3105803f16b9b6b5330391e62879a4",
"e9104dc89861382f19ba3f9ed5cd9a5f1fc54a65569a025d10f394fb8dae1b42",
"b29c657abc98702286282e8b6bd5dd68b16c05d9b061dcac57d9aab4d3ada83f",
"ea41ea0d711a41b8b9c0de21912f2a2056d... | 1 |
pubchem:743279 | O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)c1ccc[nH]1 | 1ebbf1b923152588525e0882626375a36033ae5ceee1f13e1581664f87d73006 | [
"CCOc1cccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)c1",
"CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2CO)CC1",
"NC(=O)C1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)N1",
"O=C(c1ccc2[nH]cnc2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1",
"COc1cc(C#Cc2ccc3cc(C(C)(C)O)oc(=O)c3c2)cc(OC)c1",
"O=S(=O)(N1CCCC... | [
"05c7535fcffe61078ee692f244741f29da99133ed6a7e09acc685c33c1b8c8c3",
"0d7da8c8d441feff580e245c8d9e6326cf3105803f16b9b6b5330391e62879a4",
"e9104dc89861382f19ba3f9ed5cd9a5f1fc54a65569a025d10f394fb8dae1b42",
"b29c657abc98702286282e8b6bd5dd68b16c05d9b061dcac57d9aab4d3ada83f",
"ea41ea0d711a41b8b9c0de21912f2a2056d... | 1 |
pubchem:743279 | O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)c1ccc[nH]1 | 1ebbf1b923152588525e0882626375a36033ae5ceee1f13e1581664f87d73006 | [
"O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1",
"CCC(C)Nc1cc(C)nc2ncnn12",
"CC(OC(=O)c1cn(C)c2ccccc12)C(=O)N1CCCC1",
"CCOC(=O)N1CCN(CC(O)COc2c(C)cccc2C)CC1",
"Cc1cccc(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)c1",
"O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccn2)CC1",
"CSc1nc(N)n2nc(-c3ccccc3)cc2n1"
] | [
"6adb398aeba1e10aace0da04d3b993ae0db812981eb501d15d60d46ab6d24c79",
"4458177789ab8c6fa0e41de166f0932c6f252e55203b104a1feb6f79d3419188",
"55b98189924776839bfaaeff5c3b9b1cc077e5a636af8be1f339cb4bee947b1f",
"437175469208dcbd1acd468a5ac78387453847f444e5977eaa929de88fd06455",
"e6aaf965fafde3de515b3c2c2bd05ae016b... | 1 |
pubchem:743279 | COc1ccc(Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1 | e4e507754e81a28b88148998c1ac892682b76a766dd72cdf9f0e76c6a3998074 | [
"O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1",
"CCC(C)Nc1cc(C)nc2ncnn12",
"CC(OC(=O)c1cn(C)c2ccccc12)C(=O)N1CCCC1",
"CCOC(=O)N1CCN(CC(O)COc2c(C)cccc2C)CC1",
"Cc1cccc(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)c1",
"O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccn2)CC1",
"CSc1nc(N)n2nc(-c3ccccc3)cc2n1"
] | [
"6adb398aeba1e10aace0da04d3b993ae0db812981eb501d15d60d46ab6d24c79",
"4458177789ab8c6fa0e41de166f0932c6f252e55203b104a1feb6f79d3419188",
"55b98189924776839bfaaeff5c3b9b1cc077e5a636af8be1f339cb4bee947b1f",
"437175469208dcbd1acd468a5ac78387453847f444e5977eaa929de88fd06455",
"e6aaf965fafde3de515b3c2c2bd05ae016b... | 1 |
pubchem:743279 | COc1ccc(Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1 | e4e507754e81a28b88148998c1ac892682b76a766dd72cdf9f0e76c6a3998074 | [
"CN(C)c1cccc(C(=O)N/C=C/n2cnc3cc(C(F)(F)F)ccc32)c1",
"Cc1c(C(=O)NN=Cc2ccc(O)cc2)sc(=S)n1C",
"O=C(CCNC(=O)c1ccccc1Cl)NCCCSc1ccccc1",
"Cc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1",
"CCCCN(C)CCCNC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1",
"Cc1cc(C(F)(F)F)c2c(C)nn(-c3ccccc3)c2n1",
"C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O... | [
"16b9ff327ee52ad1a2ff85a2d6e5976a6b164b2689b94e5e39e5d9d496e56085",
"4e45d9468a7624bef68daff27d737a4f38506ea548ea2e422152dfb5d8552f48",
"14a2a39367e8c5057af1c932d3ae8f66f4d5e578addb6d6de9296373f849ece5",
"8ddbf4953e154e6b3867d5f82951352845d9c048798fff64023eef692c946b2a",
"6932d6aaba80e43c376a1d2f0dbd5d85f97... | 1 |
pubchem:743279 | Cc1cc(Nc2cccc(Br)c2)c2ccccc2n1 | e83d409b879fe81ef33f23b19b96db38aefbfebd2e660bdc5114146b979d162a | [
"CN(C)c1cccc(C(=O)N/C=C/n2cnc3cc(C(F)(F)F)ccc32)c1",
"Cc1c(C(=O)NN=Cc2ccc(O)cc2)sc(=S)n1C",
"O=C(CCNC(=O)c1ccccc1Cl)NCCCSc1ccccc1",
"Cc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1",
"CCCCN(C)CCCNC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1",
"Cc1cc(C(F)(F)F)c2c(C)nn(-c3ccccc3)c2n1",
"C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O... | [
"16b9ff327ee52ad1a2ff85a2d6e5976a6b164b2689b94e5e39e5d9d496e56085",
"4e45d9468a7624bef68daff27d737a4f38506ea548ea2e422152dfb5d8552f48",
"14a2a39367e8c5057af1c932d3ae8f66f4d5e578addb6d6de9296373f849ece5",
"8ddbf4953e154e6b3867d5f82951352845d9c048798fff64023eef692c946b2a",
"6932d6aaba80e43c376a1d2f0dbd5d85f97... | 1 |
pubchem:743279 | Cc1cc(Nc2cccc(Br)c2)c2ccccc2n1 | e83d409b879fe81ef33f23b19b96db38aefbfebd2e660bdc5114146b979d162a | [
"COC(=O)CCCC(=O)OC",
"O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(F)cc1",
"Cn1c(O)c(C=NCCN2CCOCC2)c(=O)n(C)c1=S",
"COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2c(C)nn(C)c2C)cc1",
"CCOC(=O)c1ccc2[nH]c3ccccc3c2c1",
"CC(C)(O)CNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O",
"CCCNC(=O)C(CC)NC(=O)c1cccc([N+](=O)[O-])c1"
] | [
"a4199e3d1264f86ab9ac79e5876c7610d75fed02d176b00fa883a77266bfd44e",
"10223b76dbd9285b1db4b2f0d5d37503239c188cb011df49d2f6c07626a2eb8a",
"4eb0f9b4ad2585fbfb91d5b500300962ca82adf01e9010d396215352a9ccb557",
"42c344d4defcfba6b979291455e53bc0bdfdb60578dc03987e1dba51775033ba",
"30c06e8db0ccb807febdece3f210e7fadd4... | 1 |
pubchem:743279 | COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12 | 42bcaa21b1dcffff584739bf7489f6efd5c9c8ab1cf88ca73b5b72a0223bfb08 | [
"COC(=O)CCCC(=O)OC",
"O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(F)cc1",
"Cn1c(O)c(C=NCCN2CCOCC2)c(=O)n(C)c1=S",
"COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2c(C)nn(C)c2C)cc1",
"CCOC(=O)c1ccc2[nH]c3ccccc3c2c1",
"CC(C)(O)CNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O",
"CCCNC(=O)C(CC)NC(=O)c1cccc([N+](=O)[O-])c1"
] | [
"a4199e3d1264f86ab9ac79e5876c7610d75fed02d176b00fa883a77266bfd44e",
"10223b76dbd9285b1db4b2f0d5d37503239c188cb011df49d2f6c07626a2eb8a",
"4eb0f9b4ad2585fbfb91d5b500300962ca82adf01e9010d396215352a9ccb557",
"42c344d4defcfba6b979291455e53bc0bdfdb60578dc03987e1dba51775033ba",
"30c06e8db0ccb807febdece3f210e7fadd4... | 1 |
pubchem:743279 | COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12 | 42bcaa21b1dcffff584739bf7489f6efd5c9c8ab1cf88ca73b5b72a0223bfb08 | [
"Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)no1",
"Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC(c4ccccc4)CC3=O)c2)s1",
"O=C1NC(=O)C2(COC(c3ccncc3)OC2)S1",
"COC(=O)C(C(=O)OC)C1CCCCC1NS(=O)(=O)c1ccc(C)cc1",
"CC(C)(C)c1ccc(NC(=O)CC2(C(F)(F)F)OCCO2)cc1",
"CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCCC2)cc1",
"Cc1cc(C=C(C#N)C(=O... | [
"53944d7f8528a60a497f2002db07540b7017f305db65f9e0e9adaeb21e3e55e2",
"ab040646a5ec9b8f092c2dc1f1bf82898b9aa852ee642953f8a9ab3f611b458d",
"13638706b77eae55d972039d2ee069834c96b68f589e7b9fb99972362b86d934",
"178b632762b9df6ede6da73092e32a44af752272d3149e354de97e6cd6f89e08",
"5e1e75508fda5d963d7d415de2f5055bbc1... | 1 |
pubchem:743279 | O=[N+]([O-])c1ccc(CC(Cl)c2ccccn2)cc1 | 90be0916995f4ada087d06ef803eb54543d7f871c08db1976ab2615e8d2738e9 | [
"Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)no1",
"Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC(c4ccccc4)CC3=O)c2)s1",
"O=C1NC(=O)C2(COC(c3ccncc3)OC2)S1",
"COC(=O)C(C(=O)OC)C1CCCCC1NS(=O)(=O)c1ccc(C)cc1",
"CC(C)(C)c1ccc(NC(=O)CC2(C(F)(F)F)OCCO2)cc1",
"CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCCC2)cc1",
"Cc1cc(C=C(C#N)C(=O... | [
"53944d7f8528a60a497f2002db07540b7017f305db65f9e0e9adaeb21e3e55e2",
"ab040646a5ec9b8f092c2dc1f1bf82898b9aa852ee642953f8a9ab3f611b458d",
"13638706b77eae55d972039d2ee069834c96b68f589e7b9fb99972362b86d934",
"178b632762b9df6ede6da73092e32a44af752272d3149e354de97e6cd6f89e08",
"5e1e75508fda5d963d7d415de2f5055bbc1... | 1 |
pubchem:743279 | O=[N+]([O-])c1ccc(CC(Cl)c2ccccn2)cc1 | 90be0916995f4ada087d06ef803eb54543d7f871c08db1976ab2615e8d2738e9 | [
"COC(=O)C(C(=O)Nc1cccc(Cl)c1C)C1CCCC1",
"CCOc1ccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)cc1",
"c1ccc2c(c1)NCCS2",
"CC(=O)CC1c2cc(F)ccc2C=C(c2ccsc2)N1c1ccc(-c2cccnc2)cc1",
"NC(=O)c1ccc(N=Cc2c(O)ccc3ccccc23)cc1",
"CCOC(=O)c1ccc(NC(=S)Nc2ccc(C)cc2)cc1",
"Cc1nnc(NC(=O)C(C)Sc2nnc(-c3ccco3)n2C(C)C)s1"
] | [
"60e9415451e2c74dfd7cbb356ebb0b216d7be09e7e65c5a206489bda818f9346",
"d93f9dfbcf3615bd7012d950be70d6504a3f251109f0d4aa7f8f97ca97e58fcf",
"7bbcb44ebf3a98987b57a5b3abdef38e21f65559347d33b47c7f06b274532e22",
"750c6e02da94b825b16e23fdaff29adadf632d13dd55ad65e482e88f4c2d89b8",
"384fb69c6a8bd4ec187459437bedd6a08df... | 1 |
pubchem:743279 | Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 | 61768e7f2c2654baa84acfb12d36fbf6319b3694f0dccb1137e195d66f9490eb | [
"COC(=O)C(C(=O)Nc1cccc(Cl)c1C)C1CCCC1",
"CCOc1ccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)cc1",
"c1ccc2c(c1)NCCS2",
"CC(=O)CC1c2cc(F)ccc2C=C(c2ccsc2)N1c1ccc(-c2cccnc2)cc1",
"NC(=O)c1ccc(N=Cc2c(O)ccc3ccccc23)cc1",
"CCOC(=O)c1ccc(NC(=S)Nc2ccc(C)cc2)cc1",
"Cc1nnc(NC(=O)C(C)Sc2nnc(-c3ccco3)n2C(C)C)s1"
] | [
"60e9415451e2c74dfd7cbb356ebb0b216d7be09e7e65c5a206489bda818f9346",
"d93f9dfbcf3615bd7012d950be70d6504a3f251109f0d4aa7f8f97ca97e58fcf",
"7bbcb44ebf3a98987b57a5b3abdef38e21f65559347d33b47c7f06b274532e22",
"750c6e02da94b825b16e23fdaff29adadf632d13dd55ad65e482e88f4c2d89b8",
"384fb69c6a8bd4ec187459437bedd6a08df... | 1 |
pubchem:743279 | Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 | 61768e7f2c2654baa84acfb12d36fbf6319b3694f0dccb1137e195d66f9490eb | [
"Nc1nc(N)c2cc(S(=O)(=O)c3cccc(C(F)(F)F)c3)ccc2n1",
"COc1cccc(NC(=S)/C(=C(\\[O-])c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1",
"CC1(C)NC(=O)N(CCCCOc2cccc(C(F)(F)F)c2)C1=O",
"N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1",
"Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CS(=O)(=O)C3)cc1",
"Cc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(=O)[nH]1",
"CC(... | [
"ec9d5adca426d681a0550af2da29f84a5386f50be317ada0ca1426928d09be48",
"196b73255b5a269a3f3a5317f5f615f51392c56646d0d5d90493effe2091710f",
"911409c90896e8712d27c4d63cf754e164bd2e94e13ff6522a61361b3c881281",
"ecf87f5245c74736e1da59bf97014738072d1ccc974cbeb6aa2090ad9656539b",
"08926084134eb909d7ef76748e7bb362351... | 1 |
pubchem:743279 | CC(C)(C)n1nnnc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | 8a8171024407dea3336b3f733c17fe90c3cf66342f193b221b7f8b2645d09e74 | [
"Nc1nc(N)c2cc(S(=O)(=O)c3cccc(C(F)(F)F)c3)ccc2n1",
"COc1cccc(NC(=S)/C(=C(\\[O-])c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1",
"CC1(C)NC(=O)N(CCCCOc2cccc(C(F)(F)F)c2)C1=O",
"N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1",
"Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CS(=O)(=O)C3)cc1",
"Cc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(=O)[nH]1",
"CC(... | [
"ec9d5adca426d681a0550af2da29f84a5386f50be317ada0ca1426928d09be48",
"196b73255b5a269a3f3a5317f5f615f51392c56646d0d5d90493effe2091710f",
"911409c90896e8712d27c4d63cf754e164bd2e94e13ff6522a61361b3c881281",
"ecf87f5245c74736e1da59bf97014738072d1ccc974cbeb6aa2090ad9656539b",
"08926084134eb909d7ef76748e7bb362351... | 1 |
pubchem:743279 | CC(C)(C)n1nnnc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | 8a8171024407dea3336b3f733c17fe90c3cf66342f193b221b7f8b2645d09e74 | [
"COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br",
"CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1",
"O=C(NCc1ccc(F)cc1)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1",
"CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(SC)nc3)C2=O)cc1",
"CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(F)c1",
"O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Cl)cc1... | [
"544dcb7c77b751ce4e608c20123af62d6c94ca86495a68ae9bc9f3028cd402cb",
"2bc7570598e4a77dde9a44be0b23215d8456df5db1a17bea3d395d0496de717d",
"a325d64ef2bb67f9c1098b1e9345c1db4fb36f4efd8e53f6c56adb6d8aa90588",
"4becf042e17fa564cfcf9e36ba12c2a5c42714c161c766cfb8cbc46430f57152",
"18c309b910b16373c8b408b73e7bd3030c3... | 1 |
pubchem:743279 | O=S(=O)(Nc1nc2ccccc2nc1-[n+]1cccc(N=C([O-])c2ccc(Cl)cc2)c1)c1ccccc1 | fd1559b612ba76417e2694062aec96a555b7b81066dfea02e853ae9891d6d85e | [
"COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br",
"CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1",
"O=C(NCc1ccc(F)cc1)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1",
"CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(SC)nc3)C2=O)cc1",
"CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(F)c1",
"O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Cl)cc1... | [
"544dcb7c77b751ce4e608c20123af62d6c94ca86495a68ae9bc9f3028cd402cb",
"2bc7570598e4a77dde9a44be0b23215d8456df5db1a17bea3d395d0496de717d",
"a325d64ef2bb67f9c1098b1e9345c1db4fb36f4efd8e53f6c56adb6d8aa90588",
"4becf042e17fa564cfcf9e36ba12c2a5c42714c161c766cfb8cbc46430f57152",
"18c309b910b16373c8b408b73e7bd3030c3... | 1 |
pubchem:743279 | O=S(=O)(Nc1nc2ccccc2nc1-[n+]1cccc(N=C([O-])c2ccc(Cl)cc2)c1)c1ccccc1 | fd1559b612ba76417e2694062aec96a555b7b81066dfea02e853ae9891d6d85e | [
"C=c1oc(=Cc2ccccc2)c(O)c1C(=O)OCC",
"COc1cccc(NC(=O)NNC(=O)c2cc3sccc3[nH]2)c1",
"COc1ccc(CSc2nc(=O)c3ccccc3[nH]2)cc1F",
"O=C(Nc1ccc(F)cc1)C(c1ccnc2ccccc12)N1CCN(CC(=O)N2CCCC2)CC1",
"COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc(OC)c1OC",
"CCOC(=O)/C(C#N)=C/c1c(N2CCN(CC)CC2)nc2c(C)cccn2c1=O",
"COc1ccc(C(... | [
"a50328ebd8d8dce4aba7a85bbbb922d0c9390083d24a3daa34b96937671ef8a5",
"4ef26cdd28150381309e1b52f73f88536e423f6df7c09f4e46f57b6baf608356",
"504d2d541f0dd9411535759c68a7693e89f94bca5ee97da6524c875cb2f38acd",
"fd725e9315492bc1f9c19eb1c3e83f3437209aa22bfa4a267862343276512fea",
"baeea582c5b61b7ba60c277f33db705fae0... | 1 |
pubchem:743279 | O=C(NCCCN1CCOCC1)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 | 6745ea290ac3f35f0f33d9d4feed6e712339c254d52f702fb4ff1e7c5c935289 | [
"C=c1oc(=Cc2ccccc2)c(O)c1C(=O)OCC",
"COc1cccc(NC(=O)NNC(=O)c2cc3sccc3[nH]2)c1",
"COc1ccc(CSc2nc(=O)c3ccccc3[nH]2)cc1F",
"O=C(Nc1ccc(F)cc1)C(c1ccnc2ccccc12)N1CCN(CC(=O)N2CCCC2)CC1",
"COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc(OC)c1OC",
"CCOC(=O)/C(C#N)=C/c1c(N2CCN(CC)CC2)nc2c(C)cccn2c1=O",
"COc1ccc(C(... | [
"a50328ebd8d8dce4aba7a85bbbb922d0c9390083d24a3daa34b96937671ef8a5",
"4ef26cdd28150381309e1b52f73f88536e423f6df7c09f4e46f57b6baf608356",
"504d2d541f0dd9411535759c68a7693e89f94bca5ee97da6524c875cb2f38acd",
"fd725e9315492bc1f9c19eb1c3e83f3437209aa22bfa4a267862343276512fea",
"baeea582c5b61b7ba60c277f33db705fae0... | 1 |
pubchem:743279 | O=C(NCCCN1CCOCC1)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 | 6745ea290ac3f35f0f33d9d4feed6e712339c254d52f702fb4ff1e7c5c935289 | [
"CCN(CC(O)COCc1ccc(Cl)cc1)C1CCCCC1",
"COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1",
"COc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1",
"CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1=O",
"Cn1c(=O)[nH]c(O)c(C=Nc2ccc(F)cc2)c1=O",
"Cc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1Cl",
"C#CCN(C[C@@H... | [
"fc0b986e947fa667b20e3a5aad0f03c10fc4ab2bba68c005074fc76ce16b5ded",
"7976c7d03daaa46ebc28534c40491bfb9b67bd0ac0a806d1ce7a882959d5fa75",
"51633167d6671b9090e6ff7c129700225dc6881c70bd16325b483860192649bd",
"b5cf2e63db147eaf6caf92c830fdc7b227409537c1195fc287f255182eb31646",
"49659a8e375f7070c11c629938a0ebc2743... | 1 |
pubchem:743279 | COc1ccccc1NC(=O)Cc1ccc(-c2ccccc2)cc1 | 0e54d76b62ef39b18a4b4b6bf620ffcd2ea7e04b7adbf04bab39570a29ffb789 | [
"CCN(CC(O)COCc1ccc(Cl)cc1)C1CCCCC1",
"COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1",
"COc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1",
"CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1=O",
"Cn1c(=O)[nH]c(O)c(C=Nc2ccc(F)cc2)c1=O",
"Cc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1Cl",
"C#CCN(C[C@@H... | [
"fc0b986e947fa667b20e3a5aad0f03c10fc4ab2bba68c005074fc76ce16b5ded",
"7976c7d03daaa46ebc28534c40491bfb9b67bd0ac0a806d1ce7a882959d5fa75",
"51633167d6671b9090e6ff7c129700225dc6881c70bd16325b483860192649bd",
"b5cf2e63db147eaf6caf92c830fdc7b227409537c1195fc287f255182eb31646",
"49659a8e375f7070c11c629938a0ebc2743... | 1 |
pubchem:743279 | COc1ccccc1NC(=O)Cc1ccc(-c2ccccc2)cc1 | 0e54d76b62ef39b18a4b4b6bf620ffcd2ea7e04b7adbf04bab39570a29ffb789 | [
"CCc1ccc(NC(=O)COC(=O)CN2C(=O)COc3ccccc32)cc1",
"CC1(C)CC(=O)C(C(=N)NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1",
"Cc1ccc2c(c1C)OC(=O)CC2c1ccccc1",
"CN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1",
"CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1",
"Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1",
"CC(C(=O)... | [
"835034cd6a8dd8c1d61d249594cf6c3c3fa551504b33a44b65de03e69afd32d3",
"38da0c2bd48693540509cd558c9db890831638e56d2184ab58f69ab9c28ec8bf",
"2559ffaaa5d38816944c8d4ac5528152b146341b7c6223ab11751f8f45657f35",
"d421eb182b1e73ed833d86e23ea7b87185ab7e49eb7ad1d20c0d56d3cbd66d73",
"4110d061574562093fb50343a968db3e690... | 1 |
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