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:743224 | O=[As]c1ccccc1 | 730a470556171ee44128148b81a983af7ef2deb2ff9c492fa49f01163c9e3b1a | [
"CCNC(=O)C(C)OC(=O)Nc1ccccc1",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl",
"C=CC(=O)O",
"N#CC(=N)C(N)C#N",
"CC(C)NC(=O)c1ccc(C=O)cc1",
"CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N",
"CC(C)CC(=O)CC(C)C"
] | [
"5281f6ef38cf6add495e919d9b1225c70b6e951b1deb17a61ad280a1ddf1142c",
"9ff20ac775739a1258c758c83bb31f861f8452b6e1965b5eefca34aec56135ec",
"59665130c5d6cb3b96b15f88fc4c2f006a7e111c9c53ca874090e976a7fa296e",
"52dc15d59092aec911b7f55f508707f1f4b717b41ec1860b21d20d2f2eee3a42",
"c29b7dadb8a94d7314af6c8c566de56f544... | 1.297002 |
pubchem:743224 | O=[As]c1ccccc1 | 730a470556171ee44128148b81a983af7ef2deb2ff9c492fa49f01163c9e3b1a | [
"C(=C\\c1ccccc1)\\c1ccccc1",
"Cc1ccc(N)cc1Cl",
"CCCCCCCCCCCCCCCCO",
"CCCBr",
"NC[C@H](O)c1ccc(O)c(O)c1",
"COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC",
"CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O"
] | [
"834a81fa5277b62309f6cb43ee9f840f65032581022e47a70aa1e4b4fde747c9",
"7eb061c59652cbf8f8ba09f06f2a48de4bbffc5494b43d9dc7221a5f83cc9620",
"c1136ae42dbd43745d4ddeb338a451813536c99d63f63cbcd775f4558dbb4a8d",
"3ce6173f5159aa3d2d8eca9a1133632a21ac581a09c8cff0cc204c51b66aea49",
"1cc935a7fc46e4e97c118f3918ab4e2f7bb... | 1.297002 |
pubchem:743224 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"C(=C\\c1ccccc1)\\c1ccccc1",
"Cc1ccc(N)cc1Cl",
"CCCCCCCCCCCCCCCCO",
"CCCBr",
"NC[C@H](O)c1ccc(O)c(O)c1",
"COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC",
"CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O"
] | [
"834a81fa5277b62309f6cb43ee9f840f65032581022e47a70aa1e4b4fde747c9",
"7eb061c59652cbf8f8ba09f06f2a48de4bbffc5494b43d9dc7221a5f83cc9620",
"c1136ae42dbd43745d4ddeb338a451813536c99d63f63cbcd775f4558dbb4a8d",
"3ce6173f5159aa3d2d8eca9a1133632a21ac581a09c8cff0cc204c51b66aea49",
"1cc935a7fc46e4e97c118f3918ab4e2f7bb... | 1.295837 |
pubchem:743224 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"COc1ccc(Nc2ccc(OC)cc2)cc1",
"C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1",
"CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1",
"CCOc1ccc(OCC)c(Cl)c1",
"COC(=O)C1=CCCN(C)C1",
"COc1ccccc1OCC(O)CO",
"OC1(c2ccc(Cl)cc2)CCNCC1"
] | [
"3167ec624f19fe5feea6ad2094b4f41ba0abb81ebc716eeb91ee9593d8ec4481",
"151d3510cab0a9f931c197063b3eb6550f0110993d3eb0eae55e3e4fe650d5d7",
"1f5d30f36ada8d8132513551974a04e52ccae10a6b26af6b462b059d9314fa4f",
"4adf3d19f8ec0050e8d86e8409d09d95adf8119d77c3333f590cda839c73c852",
"f50474da123ecd1934fa9ba64f766472552... | 1.295837 |
pubchem:743224 | c1cnc2c(c1)ccc1cccnc12 | 0de407e41eb32f1ef3602208289cac1540971d9e44db21a5f598de4603dbd81b | [
"COc1ccc(Nc2ccc(OC)cc2)cc1",
"C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1",
"CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1",
"CCOc1ccc(OCC)c(Cl)c1",
"COC(=O)C1=CCCN(C)C1",
"COc1ccccc1OCC(O)CO",
"OC1(c2ccc(Cl)cc2)CCNCC1"
] | [
"3167ec624f19fe5feea6ad2094b4f41ba0abb81ebc716eeb91ee9593d8ec4481",
"151d3510cab0a9f931c197063b3eb6550f0110993d3eb0eae55e3e4fe650d5d7",
"1f5d30f36ada8d8132513551974a04e52ccae10a6b26af6b462b059d9314fa4f",
"4adf3d19f8ec0050e8d86e8409d09d95adf8119d77c3333f590cda839c73c852",
"f50474da123ecd1934fa9ba64f766472552... | 1.295337 |
pubchem:743224 | c1cnc2c(c1)ccc1cccnc12 | 0de407e41eb32f1ef3602208289cac1540971d9e44db21a5f598de4603dbd81b | [
"CCNc1nc(NC(C)C(C)C)nc(SC)n1",
"Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C",
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)... | [
"ed2b685669f29bd53bdc6dc76990ea895a303a0ed58d1043f177ddd0b700d189",
"9a31f2145bfcd68793ae6a6b365cc109b380aadf752b4f73157939095cb577ff",
"22584443d9512992310760c9871e3e6bdb3edc92006f3ef1ec94f44373907eb1",
"5b9f7ba77439fe819215519566522ee8ed451bbc27ecfc4dd5b2512964488953",
"962877a008092020cfc515e45e512ef658f... | 1.295337 |
pubchem:743224 | CCCC[Sn](Cl)(CCCC)CCCC | 6c8aad3a1a3bccfa6e8167e3689d2a4b916248125e7bbd42d5a583534d15e81e | [
"CCNc1nc(NC(C)C(C)C)nc(SC)n1",
"Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C",
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)... | [
"ed2b685669f29bd53bdc6dc76990ea895a303a0ed58d1043f177ddd0b700d189",
"9a31f2145bfcd68793ae6a6b365cc109b380aadf752b4f73157939095cb577ff",
"22584443d9512992310760c9871e3e6bdb3edc92006f3ef1ec94f44373907eb1",
"5b9f7ba77439fe819215519566522ee8ed451bbc27ecfc4dd5b2512964488953",
"962877a008092020cfc515e45e512ef658f... | 1.295304 |
pubchem:743224 | CCCC[Sn](Cl)(CCCC)CCCC | 6c8aad3a1a3bccfa6e8167e3689d2a4b916248125e7bbd42d5a583534d15e81e | [
"O=Cc1cccc(Oc2ccccc2)c1",
"NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O",
"Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1",
"Cc1cc(-c2ccc(N)c(C)c2)ccc1N",
"CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1",
"O=C(O)c1cccnc1",
"O=C(CS)OCCOC(=O)CS"
] | [
"da91d9a2b8ff0f369ff93a4bb0d54a8a988dbf5f40aaa3b097c55f7fcd5f0c19",
"e4306a05b1e08d6e0ee1a097f98127ae6668c266ff5f77bd2b968f2124de9f5c",
"3503fff65b536aa1be2172b59000f56d8601a28a1560e855c9e8b2e1cf8a292b",
"423f782a40710c6fa07d4d07f034d339553b5869e990bb87a870adae2118a50b",
"af34500c295020cc08e3cc12816d8dea83b... | 1.295304 |
pubchem:743224 | CCCC[Sn+](CCCC)CCCC | 038017f18de7a7ae8d6bec9a1e541e6207c3c86dc037b4775dec0b1432773d64 | [
"O=Cc1cccc(Oc2ccccc2)c1",
"NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O",
"Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1",
"Cc1cc(-c2ccc(N)c(C)c2)ccc1N",
"CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1",
"O=C(O)c1cccnc1",
"O=C(CS)OCCOC(=O)CS"
] | [
"da91d9a2b8ff0f369ff93a4bb0d54a8a988dbf5f40aaa3b097c55f7fcd5f0c19",
"e4306a05b1e08d6e0ee1a097f98127ae6668c266ff5f77bd2b968f2124de9f5c",
"3503fff65b536aa1be2172b59000f56d8601a28a1560e855c9e8b2e1cf8a292b",
"423f782a40710c6fa07d4d07f034d339553b5869e990bb87a870adae2118a50b",
"af34500c295020cc08e3cc12816d8dea83b... | 1.293669 |
pubchem:743224 | CCCC[Sn+](CCCC)CCCC | 038017f18de7a7ae8d6bec9a1e541e6207c3c86dc037b4775dec0b1432773d64 | [
"CN(C)CCCN(C)C",
"CCC(Br)(CC)C(=O)NC(N)=O",
"CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC=C4CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C",
"CC(C)C(=O)OC(=O)C(C)C",
"O=c1[nH]c(=O)n(Cl)c(=O)n1Cl",
"CC(O)C(=O)O",
"COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1"
] | [
"6961ee57f6aec367b12483031dac1d49925dde9ee661b5bb0194e6f40b2dc22d",
"56ef8b9b32f102c65ee611632debb03d11164dfb56e33876164c7d8a7e8cb18f",
"c91f8a60182dc35b27da15795d9e0e7f02bcc11c7a9fa33b2cb5f561eda07eee",
"4f569b10668599a03a9f04d3809a6505ee32c89cd692ced0de68f22bc6925777",
"d4a73c43e83a7866c35f70cd9cde08752d6... | 1.293669 |
pubchem:743224 | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | bb69b67fa1c8b86776834f97bf0ff84d8b2598347ee87d216353773f73d9141f | [
"CN(C)CCCN(C)C",
"CCC(Br)(CC)C(=O)NC(N)=O",
"CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC=C4CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C",
"CC(C)C(=O)OC(=O)C(C)C",
"O=c1[nH]c(=O)n(Cl)c(=O)n1Cl",
"CC(O)C(=O)O",
"COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1"
] | [
"6961ee57f6aec367b12483031dac1d49925dde9ee661b5bb0194e6f40b2dc22d",
"56ef8b9b32f102c65ee611632debb03d11164dfb56e33876164c7d8a7e8cb18f",
"c91f8a60182dc35b27da15795d9e0e7f02bcc11c7a9fa33b2cb5f561eda07eee",
"4f569b10668599a03a9f04d3809a6505ee32c89cd692ced0de68f22bc6925777",
"d4a73c43e83a7866c35f70cd9cde08752d6... | 1.292004 |
pubchem:743224 | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | bb69b67fa1c8b86776834f97bf0ff84d8b2598347ee87d216353773f73d9141f | [
"CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C",
"O=C(O)C1(C(=O)O)CCC1",
"CCC1CCC(=O)O1",
"CC(C)=CCCC(C)CCO",
"COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1",
"CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12",
"Brc1c2ccccc2cc2ccccc12"
] | [
"8fe76c56662b20be468938454db1b4f8ff04caae8449762ce10bcf052ed9ad38",
"a9f32493765670c6acd771d5f576776a65d6722c58fad0fb1d4d7cf09f13616a",
"f285bcca6fa785260e0bef1d3292b79eb1e92c62bca74ebca6ead60668faf839",
"a1f707f82387b083a1fc4b91113ef59c54d4822a421e13dee338f08c9a538e46",
"60410873561b888747df7e44b0cebe17dbe... | 1.292004 |
pubchem:743224 | C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 | 232e12c2cd073d28154fed05c0c8fcddde2b8ca8864e27cccb4d4c935c3224c9 | [
"CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C",
"O=C(O)C1(C(=O)O)CCC1",
"CCC1CCC(=O)O1",
"CC(C)=CCCC(C)CCO",
"COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1",
"CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12",
"Brc1c2ccccc2cc2ccccc12"
] | [
"8fe76c56662b20be468938454db1b4f8ff04caae8449762ce10bcf052ed9ad38",
"a9f32493765670c6acd771d5f576776a65d6722c58fad0fb1d4d7cf09f13616a",
"f285bcca6fa785260e0bef1d3292b79eb1e92c62bca74ebca6ead60668faf839",
"a1f707f82387b083a1fc4b91113ef59c54d4822a421e13dee338f08c9a538e46",
"60410873561b888747df7e44b0cebe17dbe... | 1.291212 |
pubchem:743224 | C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 | 232e12c2cd073d28154fed05c0c8fcddde2b8ca8864e27cccb4d4c935c3224c9 | [
"NC(CS)C(=O)O",
"COc1nc(NC(C)C)nc(NC(C)C)n1",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1",
"C[N+](C)(C)CCO",
"SCCOCCOCCS",
"CCCCC/C=C/CC(=O)OC",
"CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1"
] | [
"91a3cd025fca11571db3049730d912ee70911fa7eff9a55a49df64281e6937dd",
"ab53972a2bf1bcf3f5b7723166333586925eb184af9572eedff4ef1533610442",
"91ebfd820740c2dc8c9cd5a94ba0f48b262f8cf97faea52f389fcaa9291cf988",
"ee2f222c864a3340cb6dc5c1a21fddcc9b162b0220641118d30f914132fc0aff",
"a825fb037f14e4925600b38b68abd7f7a47... | 1.291212 |
pubchem:743224 | Cl[Hg]c1ccccc1 | 2828c0300e234803e5a6b69931ed207aaa1eb25b19c7ab3caf305c6ab95db950 | [
"NC(CS)C(=O)O",
"COc1nc(NC(C)C)nc(NC(C)C)n1",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1",
"C[N+](C)(C)CCO",
"SCCOCCOCCS",
"CCCCC/C=C/CC(=O)OC",
"CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1"
] | [
"91a3cd025fca11571db3049730d912ee70911fa7eff9a55a49df64281e6937dd",
"ab53972a2bf1bcf3f5b7723166333586925eb184af9572eedff4ef1533610442",
"91ebfd820740c2dc8c9cd5a94ba0f48b262f8cf97faea52f389fcaa9291cf988",
"ee2f222c864a3340cb6dc5c1a21fddcc9b162b0220641118d30f914132fc0aff",
"a825fb037f14e4925600b38b68abd7f7a47... | 1.288669 |
pubchem:743224 | Cl[Hg]c1ccccc1 | 2828c0300e234803e5a6b69931ed207aaa1eb25b19c7ab3caf305c6ab95db950 | [
"CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1",
"CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O",
"CC(C)OC(=O)c1ccccc1",
"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
"COc1ccc(O)c(C(C)(C)C)c1",
"CC[N+]1(C)CCCC1",
"CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O"
] | [
"b4518f61796109bc4bb94c6924d2307d148e7ed4143766edf814af006ed54f58",
"f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9",
"a2cf247e5befc5912fa29f4aa0a4319e3c2fa11a04ec742b165ef1f155e0fff7",
"59926d720315934dbf750189f98a8cd93bdfca65a8683567eea7865c32f54673",
"673842a10cc4f30d2298115a97611092f32... | 1.288669 |
pubchem:743224 | CN(C)C(=S)SC(=S)N(C)C | 9ad151ded1e7f603be90d76c98c8a8d30ff58776f9d935b81ee20f878c02097a | [
"CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1",
"CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O",
"CC(C)OC(=O)c1ccccc1",
"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
"COc1ccc(O)c(C(C)(C)C)c1",
"CC[N+]1(C)CCCC1",
"CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O"
] | [
"b4518f61796109bc4bb94c6924d2307d148e7ed4143766edf814af006ed54f58",
"f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9",
"a2cf247e5befc5912fa29f4aa0a4319e3c2fa11a04ec742b165ef1f155e0fff7",
"59926d720315934dbf750189f98a8cd93bdfca65a8683567eea7865c32f54673",
"673842a10cc4f30d2298115a97611092f32... | 1.288669 |
pubchem:743224 | CN(C)C(=S)SC(=S)N(C)C | 9ad151ded1e7f603be90d76c98c8a8d30ff58776f9d935b81ee20f878c02097a | [
"CCC(=O)/C=C/c1ccc(OC)cc1",
"Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl",
"CC(=O)O[C@@H]1CC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC2(C)[C@H]1OC(C)=O",
"C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
"O=C(Cl)c1ccc(C(=O)Cl)cc1",
"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N",
"OCCCc1ccccc1"
] | [
"0f0b005a17ed7b2fbe661fdc95d3ce0fa0b9b5e2c310f309f037f99ef22b3164",
"a6415e7bcbc538968463cfe2f11840acfdc28ad7560361b243fb08fbb8931c2b",
"bc93c8b1f7bca50eefa4319cdabcac1cc01170410353a89abaae4391bdd1e1fd",
"3bb60fce1e0571ac6a4b7c93a616616ee52f87e83e61f088919054092fcb55f5",
"e878a3b989c0dc0c11dc2b051d7f2307bf3... | 1.288669 |
pubchem:743224 | Cc1cc(=O)c2c(O)c3c(=O)cc(O)c4c3c3c(cc(O)c1c23)C(C)(C)C=4O | 345f93d7eab9ee8805769be1dcc050e766fd379e045804f0eed720367c00daa2 | [
"CCC(=O)/C=C/c1ccc(OC)cc1",
"Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl",
"CC(=O)O[C@@H]1CC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC2(C)[C@H]1OC(C)=O",
"C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
"O=C(Cl)c1ccc(C(=O)Cl)cc1",
"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N",
"OCCCc1ccccc1"
] | [
"0f0b005a17ed7b2fbe661fdc95d3ce0fa0b9b5e2c310f309f037f99ef22b3164",
"a6415e7bcbc538968463cfe2f11840acfdc28ad7560361b243fb08fbb8931c2b",
"bc93c8b1f7bca50eefa4319cdabcac1cc01170410353a89abaae4391bdd1e1fd",
"3bb60fce1e0571ac6a4b7c93a616616ee52f87e83e61f088919054092fcb55f5",
"e878a3b989c0dc0c11dc2b051d7f2307bf3... | 1.287877 |
pubchem:743224 | Cc1cc(=O)c2c(O)c3c(=O)cc(O)c4c3c3c(cc(O)c1c23)C(C)(C)C=4O | 345f93d7eab9ee8805769be1dcc050e766fd379e045804f0eed720367c00daa2 | [
"BrCCCCBr",
"CNc1ccc([N+](=O)[O-])cc1",
"CCCC[N+]1(C)CCCCC1",
"CC(C)CCCCCOC(=O)CS",
"CC(=O)c1cccnc1",
"Cc1ccc(Cl)cc1",
"CCCN1CCCCC1C(=O)Nc1c(C)cccc1C"
] | [
"e53d2d589d85af05a38ae703e0fc5f6846f7dbf401c3e3fd165f0be81d77a68a",
"4381ee0c6073ecac7a59fd98f8eed01c5f5e80beb09f0f95ae5ecc1d49ab6342",
"cf70aac81bb9dd84d7cf5bbd0636a13a6248da5acbb5259629e0b0db1860abce",
"64f2fd6bf54b768fdafae0a1f201a8b914ae4358e9cc1a44f78e15d1e0b2b575",
"74968503caaffa258bd4f0fd416ce49560c... | 1.287877 |
pubchem:743224 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"BrCCCCBr",
"CNc1ccc([N+](=O)[O-])cc1",
"CCCC[N+]1(C)CCCCC1",
"CC(C)CCCCCOC(=O)CS",
"CC(=O)c1cccnc1",
"Cc1ccc(Cl)cc1",
"CCCN1CCCCC1C(=O)Nc1c(C)cccc1C"
] | [
"e53d2d589d85af05a38ae703e0fc5f6846f7dbf401c3e3fd165f0be81d77a68a",
"4381ee0c6073ecac7a59fd98f8eed01c5f5e80beb09f0f95ae5ecc1d49ab6342",
"cf70aac81bb9dd84d7cf5bbd0636a13a6248da5acbb5259629e0b0db1860abce",
"64f2fd6bf54b768fdafae0a1f201a8b914ae4358e9cc1a44f78e15d1e0b2b575",
"74968503caaffa258bd4f0fd416ce49560c... | 1.285305 |
pubchem:743224 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12",
"CCCC[N+](CCCC)(CCCC)CCCC",
"CC(=O)Oc1ccccc1C(=O)O",
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI",
"O=C1CCCN1CCO",
"CCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1",
"OC/C(Br)=C(\\Br)CO"
] | [
"213d6361768db9e5ab07e0a7b441652d3714373f4e8c881959c8a34901757bf0",
"30f06103298539cd71417900de839b9df7709aff0da231c2faaf97d3bc1f0344",
"56de9fefcf1645df78a35f02ff437bcf080afd064ee8d85dd7e9a2c5c5e7b6db",
"325bd91ed5a54cbbe410186861017b375bf5abab665ecc33338eb3f2aab3ffa4",
"5d0a9f676831c8ca30c359d75144772c07a... | 1.285305 |
pubchem:743224 | Cc1ccc(O)c2ncccc12 | 7f2e9dbae0a83fccaa8d274c3319be1b4e5f6e19265c50750ffcc00e7171ccf2 | [
"CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12",
"CCCC[N+](CCCC)(CCCC)CCCC",
"CC(=O)Oc1ccccc1C(=O)O",
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI",
"O=C1CCCN1CCO",
"CCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1",
"OC/C(Br)=C(\\Br)CO"
] | [
"213d6361768db9e5ab07e0a7b441652d3714373f4e8c881959c8a34901757bf0",
"30f06103298539cd71417900de839b9df7709aff0da231c2faaf97d3bc1f0344",
"56de9fefcf1645df78a35f02ff437bcf080afd064ee8d85dd7e9a2c5c5e7b6db",
"325bd91ed5a54cbbe410186861017b375bf5abab665ecc33338eb3f2aab3ffa4",
"5d0a9f676831c8ca30c359d75144772c07a... | 1.284171 |
pubchem:743224 | Cc1ccc(O)c2ncccc12 | 7f2e9dbae0a83fccaa8d274c3319be1b4e5f6e19265c50750ffcc00e7171ccf2 | [
"CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1",
"O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl",
"C=COCC1CCC(COC=C)CC1",
"Cc1cc(=O)oc2cc(N(C)C)ccc12",
"CCC1(c2ccccc2)C(=O)NC(=O)NC1=O",
"Nc1ccccc1",
"FC(F)(F)C(Cl)Br"
] | [
"9cdc566d4f07dae5d5ec26338895eb8232b66c562ad1d7a4739fa118f5991d34",
"62ea3fa24d5734f969abafb531870d9ad9a89c706468b5dce4f375283bb7d036",
"4a4942d48199d515868d2dd311c2e370155f628f4ea5d790e414444dd3d0348b",
"cc931a087cfcf7f25aa80b6338926fbc69ff6e7d6b50e21f80f292fd35b531ce",
"de727e85f2cc47557cc33d4914d62b7e2dc... | 1.284171 |
pubchem:743224 | CC(=O)O | b00014bedbaba3c96c5a7a9a3e5b442e4866a65e4668060e94657318f994bd8a | [
"CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1",
"O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl",
"C=COCC1CCC(COC=C)CC1",
"Cc1cc(=O)oc2cc(N(C)C)ccc12",
"CCC1(c2ccccc2)C(=O)NC(=O)NC1=O",
"Nc1ccccc1",
"FC(F)(F)C(Cl)Br"
] | [
"9cdc566d4f07dae5d5ec26338895eb8232b66c562ad1d7a4739fa118f5991d34",
"62ea3fa24d5734f969abafb531870d9ad9a89c706468b5dce4f375283bb7d036",
"4a4942d48199d515868d2dd311c2e370155f628f4ea5d790e414444dd3d0348b",
"cc931a087cfcf7f25aa80b6338926fbc69ff6e7d6b50e21f80f292fd35b531ce",
"de727e85f2cc47557cc33d4914d62b7e2dc... | 1.28054 |
pubchem:743224 | CC(=O)O | b00014bedbaba3c96c5a7a9a3e5b442e4866a65e4668060e94657318f994bd8a | [
"Oc1ccccc1-c1ccccc1",
"O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1",
"O=C(O)Cc1cccc2ccccc12",
"C[C@]1(Cn2ccnn2)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O",
"Cc1cccc2c1cc1ccc3cccc4ccc2c1c34",
"CC/C=C\\CCOC(=O)CCCCC",
"CCN(CC)c1cc(C)nc2ncnn12"
] | [
"7b37e59d2eb1b43f6850dea1491c866d055a17ccf015d65852521bebe85d99a0",
"14d691b9c4cac540673ce4823d2ee28a87dfd33bf062d1ff57ea9af375eed429",
"83204d7da64e16fdcef2c7923488761edd4ace13433ade1faa51eb997df10fd1",
"369f7e317476748d94b4b88894938c8911543005a64f418d630d7d469db7d009",
"7e21a6733c9061a6c869e149e48f3d6367d... | 1.28054 |
pubchem:743224 | CC[Hg]Sc1ccccc1C(=O)O | cf95a26b16ddef4b5983e99dcb058b202fca8997f611a5b5cb80d28bd07d345b | [
"Oc1ccccc1-c1ccccc1",
"O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1",
"O=C(O)Cc1cccc2ccccc12",
"C[C@]1(Cn2ccnn2)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O",
"Cc1cccc2c1cc1ccc3cccc4ccc2c1c34",
"CC/C=C\\CCOC(=O)CCCCC",
"CCN(CC)c1cc(C)nc2ncnn12"
] | [
"7b37e59d2eb1b43f6850dea1491c866d055a17ccf015d65852521bebe85d99a0",
"14d691b9c4cac540673ce4823d2ee28a87dfd33bf062d1ff57ea9af375eed429",
"83204d7da64e16fdcef2c7923488761edd4ace13433ade1faa51eb997df10fd1",
"369f7e317476748d94b4b88894938c8911543005a64f418d630d7d469db7d009",
"7e21a6733c9061a6c869e149e48f3d6367d... | 1.280336 |
pubchem:743224 | CC[Hg]Sc1ccccc1C(=O)O | cf95a26b16ddef4b5983e99dcb058b202fca8997f611a5b5cb80d28bd07d345b | [
"CNC",
"CC(C)=CC=O",
"CCCCCCCCC(=O)OCC",
"NC(O)=NO",
"CCO[Si](CCCNC(N)=O)(OCC)OCC",
"CCCC1CCCC(=O)O1",
"COS(=O)(=O)OC"
] | [
"047aaa859de4a39a1f4a0eaa77119edccc826e5fe60d51c48e567e87197a2a55",
"5da894edceace072fe56400a1a98078e9315a0e5b967cba84636994659dbf3a1",
"2a264c290b6c238dd294557bea3e7dbb4201ede56b13935742f6be6a91c9484e",
"acad1ddc10b9aca82cd32bcd2ca64705a418d02d7070cc0726b3169a5020c9c6",
"2987a52aa268457e28af81ae8db4d2deda6... | 1.280336 |
pubchem:743224 | O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O | 2838cd31129061a22d93a64fd3a549a29325b6962580eddc29e7252adc2a7652 | [
"CNC",
"CC(C)=CC=O",
"CCCCCCCCC(=O)OCC",
"NC(O)=NO",
"CCO[Si](CCCNC(N)=O)(OCC)OCC",
"CCCC1CCCC(=O)O1",
"COS(=O)(=O)OC"
] | [
"047aaa859de4a39a1f4a0eaa77119edccc826e5fe60d51c48e567e87197a2a55",
"5da894edceace072fe56400a1a98078e9315a0e5b967cba84636994659dbf3a1",
"2a264c290b6c238dd294557bea3e7dbb4201ede56b13935742f6be6a91c9484e",
"acad1ddc10b9aca82cd32bcd2ca64705a418d02d7070cc0726b3169a5020c9c6",
"2987a52aa268457e28af81ae8db4d2deda6... | 1.280336 |
pubchem:743224 | O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O | 2838cd31129061a22d93a64fd3a549a29325b6962580eddc29e7252adc2a7652 | [
"Nc1ccc(Cl)cc1Cl",
"CC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1",
"Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2",
"OCCOCCOCCOCCO",
"Brc1c(Br)c(Br)c(Br)c(Br)c1Br",
"CC1=Nc2ccccc2C1(C)C",
"O=[N+]([O-])c1ccccc1O"
] | [
"bf8d37d641ac6be2edde7ccbb591e4bc6c2417fa0b682d3170674547b0cadb9b",
"49362447499025b3a50ade936e93a403964703bf3d8dbb9f3735d26b5802ba51",
"9ae89e04809c1b0a6a01494037b0e0e2ddbf11a49ed98672bcfcb33a4c08149b",
"159488fd3a0edba30381b55e4109c7e2ce4e9fe3882d457912e9dc892c6b3807",
"c388e55219dce9a1833ed25f90f30da9ed9... | 1.280336 |
pubchem:743224 | c1ccc([Pb+](c2ccccc2)c2ccccc2)cc1 | 948c10e100c25d2ca2af522f11d940f59f6075477f749bc0f2fb6b3b95a0ec41 | [
"Nc1ccc(Cl)cc1Cl",
"CC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1",
"Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2",
"OCCOCCOCCOCCO",
"Brc1c(Br)c(Br)c(Br)c(Br)c1Br",
"CC1=Nc2ccccc2C1(C)C",
"O=[N+]([O-])c1ccccc1O"
] | [
"bf8d37d641ac6be2edde7ccbb591e4bc6c2417fa0b682d3170674547b0cadb9b",
"49362447499025b3a50ade936e93a403964703bf3d8dbb9f3735d26b5802ba51",
"9ae89e04809c1b0a6a01494037b0e0e2ddbf11a49ed98672bcfcb33a4c08149b",
"159488fd3a0edba30381b55e4109c7e2ce4e9fe3882d457912e9dc892c6b3807",
"c388e55219dce9a1833ed25f90f30da9ed9... | 1.277004 |
pubchem:743224 | c1ccc([Pb+](c2ccccc2)c2ccccc2)cc1 | 948c10e100c25d2ca2af522f11d940f59f6075477f749bc0f2fb6b3b95a0ec41 | [
"Nc1cccnc1",
"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O",
"CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21",
"Nc1cc[nH]c(=O)n1",
"C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"CCCCCCOCCO",
"CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1"
] | [
"5c6b491bd74ef8a121b71c8072afe97a560835860963892d84825bbd2fe06da4",
"a75bf93596b79009ad5c271578e44bb862424e7b63d2ba23cdf1cef4c270b0ea",
"99157ed3e400f7ca757ffc92488f58a6d5ba5bc8bcf3bff53c31fc969f4e9757",
"b17903289da472040a58cbc9e2e2ea30b40dccac64f29c381c98fb7a3c551ec0",
"015e75260496718091ef83401fd4fd737f2... | 1.277004 |
pubchem:743224 | O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O | 1f2662862dfcd9df467b86aa981299ada4e3e175c439c813d04a1d2e34cb1a65 | [
"Nc1cccnc1",
"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O",
"CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21",
"Nc1cc[nH]c(=O)n1",
"C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"CCCCCCOCCO",
"CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1"
] | [
"5c6b491bd74ef8a121b71c8072afe97a560835860963892d84825bbd2fe06da4",
"a75bf93596b79009ad5c271578e44bb862424e7b63d2ba23cdf1cef4c270b0ea",
"99157ed3e400f7ca757ffc92488f58a6d5ba5bc8bcf3bff53c31fc969f4e9757",
"b17903289da472040a58cbc9e2e2ea30b40dccac64f29c381c98fb7a3c551ec0",
"015e75260496718091ef83401fd4fd737f2... | 1.275388 |
pubchem:743224 | O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O | 1f2662862dfcd9df467b86aa981299ada4e3e175c439c813d04a1d2e34cb1a65 | [
"CN(C)C1CSSSC1",
"CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2ccc(C(C)C)cc2)cc1",
"Cc1ccc(N)c(N)c1",
"C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5",
"Nc1nc2cc(Cl)ccc2o1",
"Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1",
"CCCN"
] | [
"b351ad47ee42490ef3df602ad654763b99c519368a9f5b9110da11f0acd5adc1",
"a63bdc1268af2adc2adcf84a6fcba957c4232ae1d2cd7b48362609182e8dc5e4",
"fca127207f5c0856a83f85498dea7e5d9906564572d1e58d8e1f5f016d2600da",
"8001cbc0e033e2595b99c71f331855647a58fa8421f0d4b8f45e267bd5f20e99",
"61c2c8446b5dd53bdbc7def2da9a8fccf3a... | 1.275388 |
pubchem:743224 | Nc1nc(=S)c2[nH]cnc2[nH]1 | dac249e5e4e0324d60b72a757b8ae27a56d80c6a2fad9a6b3211cf7261311e97 | [
"CN(C)C1CSSSC1",
"CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2ccc(C(C)C)cc2)cc1",
"Cc1ccc(N)c(N)c1",
"C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5",
"Nc1nc2cc(Cl)ccc2o1",
"Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1",
"CCCN"
] | [
"b351ad47ee42490ef3df602ad654763b99c519368a9f5b9110da11f0acd5adc1",
"a63bdc1268af2adc2adcf84a6fcba957c4232ae1d2cd7b48362609182e8dc5e4",
"fca127207f5c0856a83f85498dea7e5d9906564572d1e58d8e1f5f016d2600da",
"8001cbc0e033e2595b99c71f331855647a58fa8421f0d4b8f45e267bd5f20e99",
"61c2c8446b5dd53bdbc7def2da9a8fccf3a... | 1.275337 |
pubchem:743224 | Nc1nc(=S)c2[nH]cnc2[nH]1 | dac249e5e4e0324d60b72a757b8ae27a56d80c6a2fad9a6b3211cf7261311e97 | [
"O=C(CS)Nc1ccccc1",
"C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C",
"COc1ccc(C)cc1[N+](=O)[O-]",
"N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1",
"C=O",
"ClP(Cl)c1ccccc1",
"O=C(/C=C/c1ccccc1)NCCO"
] | [
"c69d96a97e0c500c81ac1adb15ae499037585842b6a740602eb6b29283f59c88",
"664c7aac342ddce221af7ff87c77b70d36ac224803e4f79d77820fbd117a112f",
"571fdc0d7006de83e455f214386d27361a1c2c12d5bbc7d0994d3c0c3a657795",
"f7b93c359de1fd25b416f4e255948810eab8571ea5690051a538128e93558c67",
"b8bb80bb41bc93969bb5a606783dfd66480... | 1.275337 |
pubchem:743224 | Oc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2 | 69cdb7a3ab1af640740e8f3285202be33c11f458503b9d53c957050ef5d78de9 | [
"O=C(CS)Nc1ccccc1",
"C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C",
"COc1ccc(C)cc1[N+](=O)[O-]",
"N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1",
"C=O",
"ClP(Cl)c1ccccc1",
"O=C(/C=C/c1ccccc1)NCCO"
] | [
"c69d96a97e0c500c81ac1adb15ae499037585842b6a740602eb6b29283f59c88",
"664c7aac342ddce221af7ff87c77b70d36ac224803e4f79d77820fbd117a112f",
"571fdc0d7006de83e455f214386d27361a1c2c12d5bbc7d0994d3c0c3a657795",
"f7b93c359de1fd25b416f4e255948810eab8571ea5690051a538128e93558c67",
"b8bb80bb41bc93969bb5a606783dfd66480... | 1.275337 |
pubchem:743224 | Oc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2 | 69cdb7a3ab1af640740e8f3285202be33c11f458503b9d53c957050ef5d78de9 | [
"CCCCCCC(O)CCOC(C)=O",
"NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1",
"O=C(O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O",
"COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"NO",
"CC(C)(C)OOC(C)(C)C",
"CCn1cc[n+](C)c1"
] | [
"a400da01dbef528f31371f14618cae51cb05532561175cd075afeafb8ef77478",
"4b2462cf5b596e004c1e925dc12a7a771e92def4a938702fe5c43d59d9f38279",
"bd11bdc329b628995b79b70961539308287104789f0c8b035052e4137e0440b7",
"a41b02cd1de121b29305bac643657829e5eee81905b31944eba52f2401dad9de",
"23794d91c53ae875c8e247d72561e35d9d0... | 1.275337 |
pubchem:743224 | N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl | 70437cc01caf955c224b9ffa5ed8a41fbc9384e7d1728d54ea91641153e99e59 | [
"CCCCCCC(O)CCOC(C)=O",
"NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1",
"O=C(O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O",
"COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"NO",
"CC(C)(C)OOC(C)(C)C",
"CCn1cc[n+](C)c1"
] | [
"a400da01dbef528f31371f14618cae51cb05532561175cd075afeafb8ef77478",
"4b2462cf5b596e004c1e925dc12a7a771e92def4a938702fe5c43d59d9f38279",
"bd11bdc329b628995b79b70961539308287104789f0c8b035052e4137e0440b7",
"a41b02cd1de121b29305bac643657829e5eee81905b31944eba52f2401dad9de",
"23794d91c53ae875c8e247d72561e35d9d0... | 1.273945 |
pubchem:743224 | N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl | 70437cc01caf955c224b9ffa5ed8a41fbc9384e7d1728d54ea91641153e99e59 | [
"Cc1ncc(CO)c(C=O)c1O",
"OCC(CO)(CO)CO",
"O=NN1CCNCC1",
"Clc1ccccc1",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C",
"CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O",
"CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21"
] | [
"bef5f9f39ebf14a5ff69dd564bc44ebd2eb4db4299740a26b3aff439f0efed8c",
"8d188af261cfcbeb148d6a14728d3345c312ff78391003c0952ee31e3aed814b",
"040051783f36aac64069a5d6edd1c58bcb2b7c9e90db79741c56c75affb4d489",
"48220ac360214204c95074690c593650c1e889f551ec7b9bd17a27676259e45d",
"32a077ef50b3c0c2691977fa5dce0dec0f8... | 1.273945 |
pubchem:743224 | O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O | 330c160a80e354ea907ce40e3d0ce517fcad7389665e42bb91d296f130c7f55e | [
"Cc1ncc(CO)c(C=O)c1O",
"OCC(CO)(CO)CO",
"O=NN1CCNCC1",
"Clc1ccccc1",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C",
"CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O",
"CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21"
] | [
"bef5f9f39ebf14a5ff69dd564bc44ebd2eb4db4299740a26b3aff439f0efed8c",
"8d188af261cfcbeb148d6a14728d3345c312ff78391003c0952ee31e3aed814b",
"040051783f36aac64069a5d6edd1c58bcb2b7c9e90db79741c56c75affb4d489",
"48220ac360214204c95074690c593650c1e889f551ec7b9bd17a27676259e45d",
"32a077ef50b3c0c2691977fa5dce0dec0f8... | 1.27367 |
pubchem:743224 | O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O | 330c160a80e354ea907ce40e3d0ce517fcad7389665e42bb91d296f130c7f55e | [
"CC(CO)Oc1ccccc1",
"Oc1cc(Cl)cc(Cl)c1",
"BrCCCCCCBr",
"CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1",
"O=C(O)C(=O)Cc1ccccc1",
"Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",
"CCCC(O)C(CC)CO"
] | [
"98bd1632b065f7d3b9d37a8b1b7215665f9dcfddb87c807ac9d497d80d819f80",
"4c873588fad59471323fe7fbf9769e95ef75139ab19f56559008bdbc2f9f1ba0",
"445237eb8fe3fda913e7041bfe0d1619aa0613d044df417de5420a6f6e3be5b6",
"42a32ad62c1e6665551244f6d7072fc6ba5cffcb29f20f5186afdce40050488c",
"8e3e15981967edd904a4c59059dcef9e927... | 1.27367 |
pubchem:743224 | O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O | 6de4c35ce2541adec2df02eaee2fc4000dc83c2eb7cc6d663b1d81df864a6d60 | [
"CC(CO)Oc1ccccc1",
"Oc1cc(Cl)cc(Cl)c1",
"BrCCCCCCBr",
"CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1",
"O=C(O)C(=O)Cc1ccccc1",
"Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O",
"CCCC(O)C(CC)CO"
] | [
"98bd1632b065f7d3b9d37a8b1b7215665f9dcfddb87c807ac9d497d80d819f80",
"4c873588fad59471323fe7fbf9769e95ef75139ab19f56559008bdbc2f9f1ba0",
"445237eb8fe3fda913e7041bfe0d1619aa0613d044df417de5420a6f6e3be5b6",
"42a32ad62c1e6665551244f6d7072fc6ba5cffcb29f20f5186afdce40050488c",
"8e3e15981967edd904a4c59059dcef9e927... | 1.272004 |
pubchem:743224 | O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O | 6de4c35ce2541adec2df02eaee2fc4000dc83c2eb7cc6d663b1d81df864a6d60 | [
"OCCOCCOCCO",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O",
"Cc1ccc2ccccc2c1",
"CCCC(C)C(=O)O",
"CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21",
"CC[N+](=O)[O-]",
"CCCN(C1CCN(C(=O)C2CCNCC2)CC1)[C@@H]1CCc2ccc(OC)cc2C1"
] | [
"c43d9e1f426f41857df12b5b5e1068c69b41764208b5d65db9082acac9e9530a",
"7ca64720379995272802dd75776e95a0fb795b85edc742cc66bdb730aafe08a4",
"5c4296c9e02fbf6e5df63bb781e75c973249897351b1dcd2262874efd798b868",
"e417c852c2af9ccf98882fcda694aeae62a03732d2ed127a8c8596bc383a4929",
"5cf58e770ed48a226cd2c76b5e19fa89cfa... | 1.272004 |
pubchem:743225 | CC(C)(C)NCC(O)c1cc(O)cc(O)c1 | 7eb50ebfc79c74dbac41f5ec30c40a5b2bb67d891aac91b96fb7b0c5ccfde2fe | [
"Nc1c2c(nc3c1CCC3)CCCC2",
"CCOC(=O)Cc1cccc2ccccc12",
"Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1",
"COCc1ccc(COC)cc1",
"NC(=O)c1ccc([N+](=O)[O-])cc1",
"COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"Cc1cc(Cc2ccc(N)c(C)c2)ccc1N"
] | [
"db19fb59dfbee5a584ed64416d8fc558f57b2c8eba2759ca214f0249b91253a9",
"eb427f4cebf76958a6b978a6f12fd3d8462e25874ae59f05b70ff6c27ce0a134",
"29a7aa3664fd7254896e8ed9c64c48bbd80869c6e05f1b4932cef507c6ff1d4e",
"25afcdfb5b3e163e1ff22459de12e3d1ede84ca91cd7111dc3fc81d181b69926",
"b301593dc62dba07e8dc1d659de831a4a38... | 1.374042 |
pubchem:743225 | CC(C)(C)NCC(O)c1cc(O)cc(O)c1 | 7eb50ebfc79c74dbac41f5ec30c40a5b2bb67d891aac91b96fb7b0c5ccfde2fe | [
"Cc1ccccn1",
"CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1",
"C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12",
"CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1",
"CCOc1ccc(N=Nc2ccc(/C=C/c3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1",
"CO[Si](CCCNc1cccc... | [
"48762ae38224af77c9e42c847671933dd428be1d725365799528e72e8ff4c50e",
"7a997c50f61daed9ce9f2b8db0d5c83eea8455b3b116b127576ab93fed6f0498",
"d7932a0e3dd6b3ffb141e3319eaca473a1670a4ef721606efda39457a267eb74",
"02fd638fd1395c5d61ee38a043ed83d2c2e299a4db2a27ec999529a40571efd8",
"61f3c9dc8e97a5398a25272681468326ce6... | 1.374042 |
pubchem:743225 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 53ce46e399eb4faf3b02e9ced2b3c2f04c53c8076c76ee22b976878b939e574d | [
"Cc1ccccn1",
"CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1",
"C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12",
"CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1",
"CCOc1ccc(N=Nc2ccc(/C=C/c3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1",
"CO[Si](CCCNc1cccc... | [
"48762ae38224af77c9e42c847671933dd428be1d725365799528e72e8ff4c50e",
"7a997c50f61daed9ce9f2b8db0d5c83eea8455b3b116b127576ab93fed6f0498",
"d7932a0e3dd6b3ffb141e3319eaca473a1670a4ef721606efda39457a267eb74",
"02fd638fd1395c5d61ee38a043ed83d2c2e299a4db2a27ec999529a40571efd8",
"61f3c9dc8e97a5398a25272681468326ce6... | 1.351851 |
pubchem:743225 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 53ce46e399eb4faf3b02e9ced2b3c2f04c53c8076c76ee22b976878b939e574d | [
"CCCCCCCC/C=C\\CCCCCCCC(=O)N(CCO)CCO",
"CC(C)CCCC(C)CC=O",
"O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"CC(C)c1ccc2sc3ccccc3c(=O)c2c1",
"CC(C)(CO)C(O)C(=O)NCCCO",
"NC(=O)CCC(N)C(=O)O",
"O=C(O)c1cccc(C(=O)O)c1"
] | [
"beea7e37023706f11e2c473a1cfd268915034878306ba8ed229c8a3bf53cd4dd",
"27d24f4843918c11c690836d22dd39d5c18a3455bf750af04bd304205793eb5f",
"ba6c40d3726d16919ab20568762b40eebcdbf6ad9b8f6aed90210714a4b90cec",
"48366ed5927d72c09f97440fa9f286d3e69d52d746b47af640a5f5e55062ba01",
"b50c5c800ee5f728c507959c5f2accf4e3c... | 1.351851 |
pubchem:743225 | C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O | 5c26f9cdcaa210c806372e8befe94280dc53c1a164968fb11bdb15d667a508c9 | [
"CCCCCCCC/C=C\\CCCCCCCC(=O)N(CCO)CCO",
"CC(C)CCCC(C)CC=O",
"O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"CC(C)c1ccc2sc3ccccc3c(=O)c2c1",
"CC(C)(CO)C(O)C(=O)NCCCO",
"NC(=O)CCC(N)C(=O)O",
"O=C(O)c1cccc(C(=O)O)c1"
] | [
"beea7e37023706f11e2c473a1cfd268915034878306ba8ed229c8a3bf53cd4dd",
"27d24f4843918c11c690836d22dd39d5c18a3455bf750af04bd304205793eb5f",
"ba6c40d3726d16919ab20568762b40eebcdbf6ad9b8f6aed90210714a4b90cec",
"48366ed5927d72c09f97440fa9f286d3e69d52d746b47af640a5f5e55062ba01",
"b50c5c800ee5f728c507959c5f2accf4e3c... | 1.345763 |
pubchem:743225 | C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O | 5c26f9cdcaa210c806372e8befe94280dc53c1a164968fb11bdb15d667a508c9 | [
"N=C(N)N[N+](=O)[O-]",
"C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21",
"CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O",
"CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1",
"O=[N+]([O-])c1cccc(S(=O)(=O)O)c1",
"CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O",
"CCOP(=O)(CN(CCO)CCO)... | [
"b92add0d6701bebc9b6654557a69d5d5518c9b817f16929573e4627323993a80",
"833666a8c400b7ad46f00444de9fe00551d68d79131e06155d9b0fd6e7d7bfa4",
"f0e5f743f121b972a0d4fd07c8ed4eba4be6d023be2eda57a2e495dde789ec42",
"4c3f042a9b4c49f22d8edd18bba85ecde45a192d7fb7092c2ae0a2fba9db8312",
"10f65e9c755987c273868a48aa479eec546... | 1.345763 |
pubchem:743225 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 55034b9dfd025da9ba753f92a9c67764836dc7b117a8e8cb48cd54f08ec24a22 | [
"N=C(N)N[N+](=O)[O-]",
"C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21",
"CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O",
"CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1",
"O=[N+]([O-])c1cccc(S(=O)(=O)O)c1",
"CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O",
"CCOP(=O)(CN(CCO)CCO)... | [
"b92add0d6701bebc9b6654557a69d5d5518c9b817f16929573e4627323993a80",
"833666a8c400b7ad46f00444de9fe00551d68d79131e06155d9b0fd6e7d7bfa4",
"f0e5f743f121b972a0d4fd07c8ed4eba4be6d023be2eda57a2e495dde789ec42",
"4c3f042a9b4c49f22d8edd18bba85ecde45a192d7fb7092c2ae0a2fba9db8312",
"10f65e9c755987c273868a48aa479eec546... | 1.345549 |
pubchem:743225 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 55034b9dfd025da9ba753f92a9c67764836dc7b117a8e8cb48cd54f08ec24a22 | [
"NC(Cc1c[nH]c2ccccc12)C(=O)O",
"Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O",
"Cc1coc2ccccc2c1=O",
"CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O",
"Cc1cc(N)no1",
"CCCCC(CC)C(=O)O",
"Cc1cccc(Br)c1"
] | [
"640e1867764f94cafe2d991b23e1b000681c8619e07309c47eb26888b7938b6e",
"762fafcc8e8c51b7c1b5321b451fc62fb175ef30f99dd2b97a002cf50d317b2d",
"789473177cc673d751ee33a7aa05e3e0f24a7057ce85985aa1716930ba0d9487",
"f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9",
"7292938006b86fc701acde2750f8307ad24... | 1.345549 |
pubchem:743225 | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 927d586e7c04158f9a63aa9ee0ad00169ab043746b776c94815a7f3179e30bbc | [
"NC(Cc1c[nH]c2ccccc12)C(=O)O",
"Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O",
"Cc1coc2ccccc2c1=O",
"CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O",
"Cc1cc(N)no1",
"CCCCC(CC)C(=O)O",
"Cc1cccc(Br)c1"
] | [
"640e1867764f94cafe2d991b23e1b000681c8619e07309c47eb26888b7938b6e",
"762fafcc8e8c51b7c1b5321b451fc62fb175ef30f99dd2b97a002cf50d317b2d",
"789473177cc673d751ee33a7aa05e3e0f24a7057ce85985aa1716930ba0d9487",
"f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9",
"7292938006b86fc701acde2750f8307ad24... | 1.342751 |
pubchem:743225 | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 927d586e7c04158f9a63aa9ee0ad00169ab043746b776c94815a7f3179e30bbc | [
"CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1",
"Clc1ccc2ccccc2c1",
"O=C1CCCCCCCCCCC(=O)OCCO1",
"CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2",
"CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O... | [
"42dfa6592395b026ce18013e48fe98ebec91e06a758a4b4486591abc63cb48d1",
"55b0153978789ab626dbba666fb9229f907db4ec800ec3eb712ae5b3df3cd45b",
"675941b84b0d717234fb2c06a6cb67b30595496a45c17aab67e22610201e8aef",
"8d385535892e513af41d9d80a86397c7f4ab56b21dc7c3edf689deff6d30d728",
"06384a45b0ba0274fde8b621b9454188dde... | 1.342751 |
pubchem:743225 | Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1 | d9bccb3adef0c34eba821f7b072911351242eea52f051f1667989b1e4cc6d252 | [
"CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1",
"Clc1ccc2ccccc2c1",
"O=C1CCCCCCCCCCC(=O)OCCO1",
"CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2",
"CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O... | [
"42dfa6592395b026ce18013e48fe98ebec91e06a758a4b4486591abc63cb48d1",
"55b0153978789ab626dbba666fb9229f907db4ec800ec3eb712ae5b3df3cd45b",
"675941b84b0d717234fb2c06a6cb67b30595496a45c17aab67e22610201e8aef",
"8d385535892e513af41d9d80a86397c7f4ab56b21dc7c3edf689deff6d30d728",
"06384a45b0ba0274fde8b621b9454188dde... | 1.334687 |
pubchem:743225 | Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1 | d9bccb3adef0c34eba821f7b072911351242eea52f051f1667989b1e4cc6d252 | [
"Cc1ccc(NC(N)=O)cc1",
"CCCCCCCC(=O)OC",
"CC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
"CCC1(c2cccc(O)c2)CCCCN(C)C1",
"CCN(C=O)CC",
"c1ccc2[nH]c(-c3cscn3)nc2c1",
"Cc1cc(S(=O)(=O)O)c(N)cc1Cl"
] | [
"1a8141c9216dd47b0fdfd9fbc6817d0f329fc6f394491a8101c8dbdb4f1e7ada",
"8fd5ae884616dce609bdd11561ba2d2c61b921b786fca9fc040db244d094a428",
"bbd6f0dd128da5365d8f9d5156a70c55b8884d80cfd09c79241415f89a47c9f2",
"2912bd8ef0e5fccd9eeab7d82a51803c96d4e5bed4cf4a7d92dfaefbbed414c9",
"caacbdebc63ac3f3d0efafc520edf01bdf7... | 1.334687 |
pubchem:743225 | c1ccc([Sn](c2ccccc2)c2ccccc2)cc1 | 22c2d7f3f6d18516a7580ad575294dbf512004cb349390cf00d6c7e62c6d5561 | [
"Cc1ccc(NC(N)=O)cc1",
"CCCCCCCC(=O)OC",
"CC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
"CCC1(c2cccc(O)c2)CCCCN(C)C1",
"CCN(C=O)CC",
"c1ccc2[nH]c(-c3cscn3)nc2c1",
"Cc1cc(S(=O)(=O)O)c(N)cc1Cl"
] | [
"1a8141c9216dd47b0fdfd9fbc6817d0f329fc6f394491a8101c8dbdb4f1e7ada",
"8fd5ae884616dce609bdd11561ba2d2c61b921b786fca9fc040db244d094a428",
"bbd6f0dd128da5365d8f9d5156a70c55b8884d80cfd09c79241415f89a47c9f2",
"2912bd8ef0e5fccd9eeab7d82a51803c96d4e5bed4cf4a7d92dfaefbbed414c9",
"caacbdebc63ac3f3d0efafc520edf01bdf7... | 1.317003 |
pubchem:743225 | c1ccc([Sn](c2ccccc2)c2ccccc2)cc1 | 22c2d7f3f6d18516a7580ad575294dbf512004cb349390cf00d6c7e62c6d5561 | [
"O=c1[nH]cnc2ccccc12",
"CC(=O)C=CC1=C(C)CCCC1(C)C",
"CCCCCc1ccc(N)cc1",
"Cc1cccc(NC(=S)N(C)C)c1",
"CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C",
"CC[C@H]1CC[C@H](NCc2cc3c(cc2OC)[C@H]2CC2C(=O)N3C)[C@H](c2ccccc2)N1",
"CCCCC/C=C\\CCC=O"
] | [
"99ebf5718e52240d9bfe679b265cfb44abecefb62b6dfa2392a1848a00f72cfc",
"27ed8e9fd9dac4ce1211d5fc78a8c2ba3e3e02f266bf1c233d314380f7e93367",
"4f763947b136feb8ca9bcf36313f13601c5f6ad319e1de8ca4be47c48772f484",
"7e2811e489e50204a7287f45f02d5b7691457b5b6392539fab5da6b52b14ceb8",
"46517e62aee0b803b8aeb6574e0817cc2bd... | 1.317003 |
pubchem:743225 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4 | [
"O=c1[nH]cnc2ccccc12",
"CC(=O)C=CC1=C(C)CCCC1(C)C",
"CCCCCc1ccc(N)cc1",
"Cc1cccc(NC(=S)N(C)C)c1",
"CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C",
"CC[C@H]1CC[C@H](NCc2cc3c(cc2OC)[C@H]2CC2C(=O)N3C)[C@H](c2ccccc2)N1",
"CCCCC/C=C\\CCC=O"
] | [
"99ebf5718e52240d9bfe679b265cfb44abecefb62b6dfa2392a1848a00f72cfc",
"27ed8e9fd9dac4ce1211d5fc78a8c2ba3e3e02f266bf1c233d314380f7e93367",
"4f763947b136feb8ca9bcf36313f13601c5f6ad319e1de8ca4be47c48772f484",
"7e2811e489e50204a7287f45f02d5b7691457b5b6392539fab5da6b52b14ceb8",
"46517e62aee0b803b8aeb6574e0817cc2bd... | 1.305714 |
pubchem:743225 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4 | [
"CCOc1ccccc1C(N)=O",
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br",
"O=C(O)C(O)C(O)C(=O)O",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1",
"CCC(C)(O)CCCC(C)C",
"C=CCc1ccccc1OCC(O)CNC(C)C",
"N#CCC(=O)O"
] | [
"56f9164c4a535d3abd3efc617fc21f33d852bf55ee013a23d989f9425300b1b3",
"68e072b0f3bcce367485905c54ee8027e040d7b42b4d68f51f564a32440d81b1",
"478ff1ac18229974fb297306a378d78248512d40250328efb08bbdec4d12b479",
"ea5e6c7ce74bdd23097b737bffaefb94ee110f8804a4da2cfc4bdaa8560958b7",
"7487dfa27844ae786198eae97da732d9dd5... | 1.305714 |
pubchem:743225 | c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1 | eea5f0862fc8c70baa2ad66e4509690ebb1a0da955deeb2d09d5acdd9faf61f7 | [
"CCOc1ccccc1C(N)=O",
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br",
"O=C(O)C(O)C(O)C(=O)O",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1",
"CCC(C)(O)CCCC(C)C",
"C=CCc1ccccc1OCC(O)CNC(C)C",
"N#CCC(=O)O"
] | [
"56f9164c4a535d3abd3efc617fc21f33d852bf55ee013a23d989f9425300b1b3",
"68e072b0f3bcce367485905c54ee8027e040d7b42b4d68f51f564a32440d81b1",
"478ff1ac18229974fb297306a378d78248512d40250328efb08bbdec4d12b479",
"ea5e6c7ce74bdd23097b737bffaefb94ee110f8804a4da2cfc4bdaa8560958b7",
"7487dfa27844ae786198eae97da732d9dd5... | 1.305338 |
pubchem:743225 | c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1 | eea5f0862fc8c70baa2ad66e4509690ebb1a0da955deeb2d09d5acdd9faf61f7 | [
"NCCCN1CCOCC1",
"CCCCCCCCO",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1",
"CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1",
"Nc1ccccc1Nc1ccccc1",
"CC1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23",
"C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O"
] | [
"ce56cc83b52a65d6622f6a323602d96b20edc123ef97d8901e1c6687b6dd7a5d",
"6c1788a2fe69909d731da86835dcb6cc740baf2ee204716a37f8715c6380070c",
"5525a7a1a3901089c83027fa95d262034fa6cda440159397e30e7b93464b4234",
"c56660713cd561d50a27072fe3876b8f674241b1759dad9ad13c453851da6dc2",
"e1e51cabcc433bfcc5a883346eaa7a28ce3... | 1.305338 |
pubchem:743225 | CCCC[Sn](Cl)(Cl)CCCC | d356445fd4dd712b5dfcb005dddbec096782628302bd97ca917b681f002aa4ed | [
"NCCCN1CCOCC1",
"CCCCCCCCO",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1",
"CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1",
"Nc1ccccc1Nc1ccccc1",
"CC1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23",
"C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O"
] | [
"ce56cc83b52a65d6622f6a323602d96b20edc123ef97d8901e1c6687b6dd7a5d",
"6c1788a2fe69909d731da86835dcb6cc740baf2ee204716a37f8715c6380070c",
"5525a7a1a3901089c83027fa95d262034fa6cda440159397e30e7b93464b4234",
"c56660713cd561d50a27072fe3876b8f674241b1759dad9ad13c453851da6dc2",
"e1e51cabcc433bfcc5a883346eaa7a28ce3... | 1.302001 |
pubchem:743225 | CCCC[Sn](Cl)(Cl)CCCC | d356445fd4dd712b5dfcb005dddbec096782628302bd97ca917b681f002aa4ed | [
"CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"COC(=O)CS",
"Oc1ccc(Oc2ccccc2)cc1",
"O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
"Nc1ccccc1",
"O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O",
"O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)O)OC1CCCCC1"
] | [
"d2ccae3690d8201b97bf8e41bcce5cca2b0424ae17644dea0f8fc9873aa03946",
"7f1a501369ded05e3b2b3f3561722d4fff8562eb259f0b14386d2170b562b6b2",
"0d37fad7c14f4836e7046018b7482a82bee36e6e72223229a7b6248754d08692",
"aeedbe0219836683308ff7004a2c33a9a99a99e17db222c28a4231c58e7d6cd7",
"21e9e6150c40c85711414c26e90362e12f4... | 1.302001 |
pubchem:743225 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 | 6c94c7a862e23337642c7eef92a7226b9b6a98e991c2bebba492b36c17e5d4a3 | [
"CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"COC(=O)CS",
"Oc1ccc(Oc2ccccc2)cc1",
"O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
"Nc1ccccc1",
"O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O",
"O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)O)OC1CCCCC1"
] | [
"d2ccae3690d8201b97bf8e41bcce5cca2b0424ae17644dea0f8fc9873aa03946",
"7f1a501369ded05e3b2b3f3561722d4fff8562eb259f0b14386d2170b562b6b2",
"0d37fad7c14f4836e7046018b7482a82bee36e6e72223229a7b6248754d08692",
"aeedbe0219836683308ff7004a2c33a9a99a99e17db222c28a4231c58e7d6cd7",
"21e9e6150c40c85711414c26e90362e12f4... | 1.299045 |
pubchem:743225 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 | 6c94c7a862e23337642c7eef92a7226b9b6a98e991c2bebba492b36c17e5d4a3 | [
"CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21",
"CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1",
"O=C1NC(=O)c2ccccc21",
"Clc1cccc(Cl)c1",
"Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1",
"NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12",
"CCCCCCCCO[C@@H]1O[C@H](CO)[C@@... | [
"4ee1fe374b710c8d6ce6cc652bb871bb00a5823d8622ef5dc8e10f25fc9e821b",
"0688bcdda7866903c8386d4c4727c2289e5db85afd027a5d6d01aef8a21e061b",
"755cd7d31d8401b962e74bbe70ba1eba510827b7e286dfe8a886867c5ff40ca2",
"d1bc7839b699642e712fa749059169d1ad01b5ee7564692b39098abaad619913",
"227b121d3ee598b9bc33002a83d2ce7aa47... | 1.299045 |
pubchem:743225 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21",
"CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1",
"O=C1NC(=O)c2ccccc21",
"Clc1cccc(Cl)c1",
"Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1",
"NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12",
"CCCCCCCCO[C@@H]1O[C@H](CO)[C@@... | [
"4ee1fe374b710c8d6ce6cc652bb871bb00a5823d8622ef5dc8e10f25fc9e821b",
"0688bcdda7866903c8386d4c4727c2289e5db85afd027a5d6d01aef8a21e061b",
"755cd7d31d8401b962e74bbe70ba1eba510827b7e286dfe8a886867c5ff40ca2",
"d1bc7839b699642e712fa749059169d1ad01b5ee7564692b39098abaad619913",
"227b121d3ee598b9bc33002a83d2ce7aa47... | 1.298519 |
pubchem:743225 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"Clc1cc(Cl)c(Cl)c(Cl)c1",
"CC(C)(c1ccc(O)cc1)c1ccc(O)cc1",
"CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O",
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"CCCC[n+]1cccc(C)c1",
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI",
"CC(NC(C)(C)C)C(=O... | [
"5734fd96540718950c4ab2071c5ba51d25222c86c1f1bef60ec5c3dfe98c0f64",
"a9890075c0af3050928c7cc114364bd483577ab9cd9e240af092af0a4090a429",
"ebee02af874e044b9dfc0614770e661aba4c11c45eb27784cb6a5f386bfb786d",
"b4f2836850d59813efcb7f862a48f06ecbe710975fc0b0245604a3969e9440c0",
"7112f6cc549a2fd286cb4866da70382bd21... | 1.298519 |
pubchem:743225 | O=[As]c1ccccc1 | 730a470556171ee44128148b81a983af7ef2deb2ff9c492fa49f01163c9e3b1a | [
"Clc1cc(Cl)c(Cl)c(Cl)c1",
"CC(C)(c1ccc(O)cc1)c1ccc(O)cc1",
"CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O",
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"CCCC[n+]1cccc(C)c1",
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI",
"CC(NC(C)(C)C)C(=O... | [
"5734fd96540718950c4ab2071c5ba51d25222c86c1f1bef60ec5c3dfe98c0f64",
"a9890075c0af3050928c7cc114364bd483577ab9cd9e240af092af0a4090a429",
"ebee02af874e044b9dfc0614770e661aba4c11c45eb27784cb6a5f386bfb786d",
"b4f2836850d59813efcb7f862a48f06ecbe710975fc0b0245604a3969e9440c0",
"7112f6cc549a2fd286cb4866da70382bd21... | 1.293669 |
pubchem:743225 | O=[As]c1ccccc1 | 730a470556171ee44128148b81a983af7ef2deb2ff9c492fa49f01163c9e3b1a | [
"CCCC[n+]1ccccc1",
"N#CN",
"O=C(O)CF",
"N#Cc1ccccc1",
"CC(O)CNCC(C)O",
"CCOC(=O)CP(=O)(OCC)OCC",
"CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C"
] | [
"a12c83b0c8ca07f8df0c4e2dd80687d5f78463bd1fb361f9580523988db4d31d",
"331c34ee8d1490b85141377632046140e86d05d3e90c4a53bd5e69f287e98d08",
"371ad6532024cd0dfcf7c1a9050814d84216ee057f2a3185081f27db5310142c",
"f7baa28500cc392d1d0a189304475395cbedf85a0464b53cf6fb6cee55864a10",
"e21e211754b1aeb214a55ea46435c7bd104... | 1.293669 |
pubchem:743225 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"CCCC[n+]1ccccc1",
"N#CN",
"O=C(O)CF",
"N#Cc1ccccc1",
"CC(O)CNCC(C)O",
"CCOC(=O)CP(=O)(OCC)OCC",
"CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C"
] | [
"a12c83b0c8ca07f8df0c4e2dd80687d5f78463bd1fb361f9580523988db4d31d",
"331c34ee8d1490b85141377632046140e86d05d3e90c4a53bd5e69f287e98d08",
"371ad6532024cd0dfcf7c1a9050814d84216ee057f2a3185081f27db5310142c",
"f7baa28500cc392d1d0a189304475395cbedf85a0464b53cf6fb6cee55864a10",
"e21e211754b1aeb214a55ea46435c7bd104... | 1.293666 |
pubchem:743225 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1",
"Cc1[nH]c(C)c(Cl)c(=O)c1Cl",
"CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl",
"COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1",
"O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1",
"CC... | [
"e6ae2f01aea09752219421e4ef0f36d84ecd27fc1071b6e88600c03630743db2",
"15e276c1099d9650ef511d88ef88d685b4301aa8c1ba9468899a0a6bcd7b373c",
"5b1e46d1d41e888601c704dcf7085de5c76eba4472c52c231d19abe2c12ab1f4",
"64cfa426e31da08a51db99b8a8733cbc6d64c0f9fa21bab60c723641fbc439eb",
"788867ba7027134a79b4a2e8823c71ce1d4... | 1.293666 |
pubchem:743225 | CCCC[Sn](Cl)(CCCC)CCCC | 6c8aad3a1a3bccfa6e8167e3689d2a4b916248125e7bbd42d5a583534d15e81e | [
"CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1",
"Cc1[nH]c(C)c(Cl)c(=O)c1Cl",
"CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl",
"COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1",
"O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1",
"CC... | [
"e6ae2f01aea09752219421e4ef0f36d84ecd27fc1071b6e88600c03630743db2",
"15e276c1099d9650ef511d88ef88d685b4301aa8c1ba9468899a0a6bcd7b373c",
"5b1e46d1d41e888601c704dcf7085de5c76eba4472c52c231d19abe2c12ab1f4",
"64cfa426e31da08a51db99b8a8733cbc6d64c0f9fa21bab60c723641fbc439eb",
"788867ba7027134a79b4a2e8823c71ce1d4... | 1.290305 |
pubchem:743225 | CCCC[Sn](Cl)(CCCC)CCCC | 6c8aad3a1a3bccfa6e8167e3689d2a4b916248125e7bbd42d5a583534d15e81e | [
"CC(CC(=O)Cl)CC(C)(C)C",
"CN(CCO)CCO",
"Nc1n[nH]c(=S)[nH]1",
"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1",
"CCCCCCCCOc1ccc(C(=O)O)cc1",
"CC1CCC2CC1C2(C)C",
"O=S(=O)(O)OOS(=O)(=O)O"
] | [
"6ad388a0f56ec5664bd5623d65b16681356e8d0b93bf24aa3c80c5763a3fe013",
"2a46af83e6380fe73f63bd2d7299687404cc1848bea694cdc5c4159a8d570181",
"128baa14b01e889fce96d74af750a0aaf973e68ea17f873dc8ee008d9861d50c",
"52bee82b9877dcf7dcbe508d84485fcfcf180fdd688f46f262ab89bd110bb30f",
"2cb8b0540d8b573e63bcd6c0726954a3d52... | 1.290305 |
pubchem:743225 | Cl[Hg]c1ccccc1 | 2828c0300e234803e5a6b69931ed207aaa1eb25b19c7ab3caf305c6ab95db950 | [
"CC(CC(=O)Cl)CC(C)(C)C",
"CN(CCO)CCO",
"Nc1n[nH]c(=S)[nH]1",
"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1",
"CCCCCCCCOc1ccc(C(=O)O)cc1",
"CC1CCC2CC1C2(C)C",
"O=S(=O)(O)OOS(=O)(=O)O"
] | [
"6ad388a0f56ec5664bd5623d65b16681356e8d0b93bf24aa3c80c5763a3fe013",
"2a46af83e6380fe73f63bd2d7299687404cc1848bea694cdc5c4159a8d570181",
"128baa14b01e889fce96d74af750a0aaf973e68ea17f873dc8ee008d9861d50c",
"52bee82b9877dcf7dcbe508d84485fcfcf180fdd688f46f262ab89bd110bb30f",
"2cb8b0540d8b573e63bcd6c0726954a3d52... | 1.288669 |
pubchem:743225 | Cl[Hg]c1ccccc1 | 2828c0300e234803e5a6b69931ed207aaa1eb25b19c7ab3caf305c6ab95db950 | [
"CCCCN(CCCC)CCCCCCN(CCCC)CCCC",
"Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1",
"COC(=O)CCC(=O)O",
"BrCCCCBr",
"CC1(C)CC(O)CC(C)(C)N1",
"COc1ccc(C(=O)N2CCCC2=O)cc1",
"N#CC(Br)Br"
] | [
"3bd760c2e448ffc95184822bb945de73ed891cf40ce0ec23d076809e7aa5371f",
"38942f2b41ff29e67dcc3cf8d16f99de62959acd271985fc43e9d29cabd19f93",
"d6f213baa94a981ef2dc41f8b683bf2003e5eab204e7d1f2e9d10e2754553ee9",
"e53d2d589d85af05a38ae703e0fc5f6846f7dbf401c3e3fd165f0be81d77a68a",
"478d91cccc66af5ecd4fee6fb334dcac497... | 1.288669 |
pubchem:743225 | C#N | 2e683ad43b0acced6088da29a1864b5d6459792a6603bd6a39dfc488608aa307 | [
"CCCCN(CCCC)CCCCCCN(CCCC)CCCC",
"Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1",
"COC(=O)CCC(=O)O",
"BrCCCCBr",
"CC1(C)CC(O)CC(C)(C)N1",
"COc1ccc(C(=O)N2CCCC2=O)cc1",
"N#CC(Br)Br"
] | [
"3bd760c2e448ffc95184822bb945de73ed891cf40ce0ec23d076809e7aa5371f",
"38942f2b41ff29e67dcc3cf8d16f99de62959acd271985fc43e9d29cabd19f93",
"d6f213baa94a981ef2dc41f8b683bf2003e5eab204e7d1f2e9d10e2754553ee9",
"e53d2d589d85af05a38ae703e0fc5f6846f7dbf401c3e3fd165f0be81d77a68a",
"478d91cccc66af5ecd4fee6fb334dcac497... | 1.287003 |
pubchem:743225 | C#N | 2e683ad43b0acced6088da29a1864b5d6459792a6603bd6a39dfc488608aa307 | [
"CCCCCCCCCCCCN1CCOCC1",
"COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O",
"C/C=C(C)/C=C/C=C(C)C",
"CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1",
"CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1",
"O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21",
"CCNC(=O)NC(=O)/C(C#N)=N/OC"
] | [
"e3c4cb05449409b5c3da33696e55ee2bd169aa9f8306d145b66984e53d57ad50",
"55b23cfb297356054b8e40d805770b4a75676302663954e5c85a6fc37c95ffcd",
"f1e2c1fa3483e6d177ba1f3a3f10ee5360954605ced18f37b231c0684803b1ba",
"60ba7eed0ec6059c01737cecb7fb465f8908a0b2b70607b347010e347a6fe930",
"925c9da51194414d3abda1dfe2ce98698f9... | 1.287003 |
pubchem:743225 | CCCC[Sn+](CCCC)CCCC | 038017f18de7a7ae8d6bec9a1e541e6207c3c86dc037b4775dec0b1432773d64 | [
"CCCCCCCCCCCCN1CCOCC1",
"COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O",
"C/C=C(C)/C=C/C=C(C)C",
"CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1",
"CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1",
"O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21",
"CCNC(=O)NC(=O)/C(C#N)=N/OC"
] | [
"e3c4cb05449409b5c3da33696e55ee2bd169aa9f8306d145b66984e53d57ad50",
"55b23cfb297356054b8e40d805770b4a75676302663954e5c85a6fc37c95ffcd",
"f1e2c1fa3483e6d177ba1f3a3f10ee5360954605ced18f37b231c0684803b1ba",
"60ba7eed0ec6059c01737cecb7fb465f8908a0b2b70607b347010e347a6fe930",
"925c9da51194414d3abda1dfe2ce98698f9... | 1.285659 |
pubchem:743225 | CCCC[Sn+](CCCC)CCCC | 038017f18de7a7ae8d6bec9a1e541e6207c3c86dc037b4775dec0b1432773d64 | [
"c1ccc(-c2ccc(-c3ccccc3)cc2)cc1",
"COc1ccccc1OCC(O)COC(N)=O",
"CC(=O)OC1CC(C)OC(C)O1",
"CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"O=S(=O)(O)C(F)(F)F",
"CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1",
"COc1cc(O)cc(O)c1"
] | [
"eee78afb54bb95a71d062d210be6922799020c8fb2219344f284fa4984996e6c",
"5219c568bbfa8821805453207ea8aff052bda2ac0929f43164ecc32beba5690d",
"8db1f1e53dc493bf1a322e4f9876e7bce901911aaed809d78f26a6fa1d6d4ec7",
"901cb42be5cc3348d479e0863908c536282285cfcd4508b9b49ee3ab7dc03c2e",
"bc26303cdcb2227a4de023c2bf62e5e1722... | 1.285659 |
pubchem:743225 | c1ccc([Pb+](c2ccccc2)c2ccccc2)cc1 | 948c10e100c25d2ca2af522f11d940f59f6075477f749bc0f2fb6b3b95a0ec41 | [
"c1ccc(-c2ccc(-c3ccccc3)cc2)cc1",
"COc1ccccc1OCC(O)COC(N)=O",
"CC(=O)OC1CC(C)OC(C)O1",
"CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"O=S(=O)(O)C(F)(F)F",
"CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1",
"COc1cc(O)cc(O)c1"
] | [
"eee78afb54bb95a71d062d210be6922799020c8fb2219344f284fa4984996e6c",
"5219c568bbfa8821805453207ea8aff052bda2ac0929f43164ecc32beba5690d",
"8db1f1e53dc493bf1a322e4f9876e7bce901911aaed809d78f26a6fa1d6d4ec7",
"901cb42be5cc3348d479e0863908c536282285cfcd4508b9b49ee3ab7dc03c2e",
"bc26303cdcb2227a4de023c2bf62e5e1722... | 1.28367 |
pubchem:743225 | c1ccc([Pb+](c2ccccc2)c2ccccc2)cc1 | 948c10e100c25d2ca2af522f11d940f59f6075477f749bc0f2fb6b3b95a0ec41 | [
"CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C",
"CCNc1nc(Cl)nc(NC(C)C)n1",
"CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
"CCCCCCCCCCCCCCCCCCOCCO",
"CC#Cc1cc(C)nc(Nc2ccccc2)n1",
"C#CCN[C@@H]1CCc2ccccc21",
"CCSCC"
] | [
"ecb869f81bda6ecb754fad79fa00d3e7c4778b1631c5918b9416c3a33a3fe1df",
"1dad0754d995c20e4852f81401a7e3f9e1b9f5dde837c19ce3d5470dfcc1dec5",
"1c6bf38c87bfa511ad401229d5bb9199246b342ba6f685d1078cbd2554e1e60a",
"c6cb34bc0b448437797af4138d2d22b675b2efde141631eaf2fc33330e7b3825",
"fef5fa73e7bd947d59745e6826294083a16... | 1.28367 |
pubchem:743225 | C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 | 232e12c2cd073d28154fed05c0c8fcddde2b8ca8864e27cccb4d4c935c3224c9 | [
"CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C",
"CCNc1nc(Cl)nc(NC(C)C)n1",
"CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
"CCCCCCCCCCCCCCCCCCOCCO",
"CC#Cc1cc(C)nc(Nc2ccccc2)n1",
"C#CCN[C@@H]1CCc2ccccc21",
"CCSCC"
] | [
"ecb869f81bda6ecb754fad79fa00d3e7c4778b1631c5918b9416c3a33a3fe1df",
"1dad0754d995c20e4852f81401a7e3f9e1b9f5dde837c19ce3d5470dfcc1dec5",
"1c6bf38c87bfa511ad401229d5bb9199246b342ba6f685d1078cbd2554e1e60a",
"c6cb34bc0b448437797af4138d2d22b675b2efde141631eaf2fc33330e7b3825",
"fef5fa73e7bd947d59745e6826294083a16... | 1.279419 |
pubchem:743225 | C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 | 232e12c2cd073d28154fed05c0c8fcddde2b8ca8864e27cccb4d4c935c3224c9 | [
"O=c1[nH]c2ccccc2o1",
"O=C(C(O)CO)C(O)C(O)CO",
"CN(C)CCc1c[nH]c2cccc(O)c12",
"Cc1ccc(N)cc1N",
"CCC1(c2ccccc2)C(=O)NCNC1=O",
"CCCCCOC(=O)c1ccc(O)cc1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O"
] | [
"92b349928b9f40fc47bcebaea7456eff2757c35b9fbc85941bfc28087b34b0ae",
"aee64da0da1f6b4d47d4bccfd34444317683583a95b082decaefe02fcf77251c",
"2a86b76090fc5c28fe8847176f3bc58aa4b2cdf925a6f2cc7afa8e86795d0091",
"d9976def946c882eb2de18fa92cda3821d05b881ba60bf67c79465f0a77a36fc",
"6a5af6e5300517aede7f7335867ec96713b... | 1.279419 |
pubchem:743225 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"O=c1[nH]c2ccccc2o1",
"O=C(C(O)CO)C(O)C(O)CO",
"CN(C)CCc1c[nH]c2cccc(O)c12",
"Cc1ccc(N)cc1N",
"CCC1(c2ccccc2)C(=O)NCNC1=O",
"CCCCCOC(=O)c1ccc(O)cc1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O"
] | [
"92b349928b9f40fc47bcebaea7456eff2757c35b9fbc85941bfc28087b34b0ae",
"aee64da0da1f6b4d47d4bccfd34444317683583a95b082decaefe02fcf77251c",
"2a86b76090fc5c28fe8847176f3bc58aa4b2cdf925a6f2cc7afa8e86795d0091",
"d9976def946c882eb2de18fa92cda3821d05b881ba60bf67c79465f0a77a36fc",
"6a5af6e5300517aede7f7335867ec96713b... | 1.278796 |
pubchem:743225 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C",
"CC(C)c1ccc(CO)cc1",
"COC(=O)Nc1nc2ccccc2[nH]1",
"Cc1cccc(S(=O)(=O)O)c1C",
"O=C1c2ccccc2C(=O)c2ccccc21",
"O=C(c1ccccc1)c1ccc(O)cc1O",
"CCCCC/C(C=O)=C\\c1ccccc1"
] | [
"ec5a22b37c103e75cbcc76fd67f6205268eeb0fb136eb5a08ab015c622c4cace",
"a3a7614d95e272e5cd45097dac9ab0a30edda67d8a280c5ea0d53193e5e49a74",
"c11c718055e384da1484d146b369072f588373498bde7ed575b24d8586fa8c29",
"fbd705f129bfdddecea2a53a8abe3e38f7eeb503a3e296a2231af196dbfe5799",
"f0c6b09cfc7aa95a3893229e14d4113ea21... | 1.278796 |
pubchem:743225 | O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O | 1f2662862dfcd9df467b86aa981299ada4e3e175c439c813d04a1d2e34cb1a65 | [
"CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C",
"CC(C)c1ccc(CO)cc1",
"COC(=O)Nc1nc2ccccc2[nH]1",
"Cc1cccc(S(=O)(=O)O)c1C",
"O=C1c2ccccc2C(=O)c2ccccc21",
"O=C(c1ccccc1)c1ccc(O)cc1O",
"CCCCC/C(C=O)=C\\c1ccccc1"
] | [
"ec5a22b37c103e75cbcc76fd67f6205268eeb0fb136eb5a08ab015c622c4cace",
"a3a7614d95e272e5cd45097dac9ab0a30edda67d8a280c5ea0d53193e5e49a74",
"c11c718055e384da1484d146b369072f588373498bde7ed575b24d8586fa8c29",
"fbd705f129bfdddecea2a53a8abe3e38f7eeb503a3e296a2231af196dbfe5799",
"f0c6b09cfc7aa95a3893229e14d4113ea21... | 1.273669 |
pubchem:743225 | O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O | 1f2662862dfcd9df467b86aa981299ada4e3e175c439c813d04a1d2e34cb1a65 | [
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",
"CCCC[N+]1(C)CCCC1",
"CC(C)CC(=O)O",
"CC(C)COC(=O)c1ccccc1O",
"COC(=O)c1ccccc1Cl",
"CC(C)(CC(=O)O)C(=O)O",
"C=CC(=O)OCCN(C)C"
] | [
"6617af967cd68e3b53d4c2dc434347b83678e923789cc048930e5ce6038b88a9",
"b7b148aa396126393ed813e2edf443f557b5b64ba75c711334529421afee2ead",
"24d054586321f0e69473f3054fa2d37571fb7c0fab2e6765388754b7b0d4eff8",
"dbec028171980b3d4c689e96ec7fa7b47d0117b4dce00bf748c2835e93bbd5be",
"6796278be08a40082f240d69f35397a2153... | 1.273669 |
pubchem:743225 | Cl[Bi](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1 | b42a25135b286c7c89aa760348b44f88d6ce2ea52da61c61e6c9a8592dd5dfb6 | [
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",
"CCCC[N+]1(C)CCCC1",
"CC(C)CC(=O)O",
"CC(C)COC(=O)c1ccccc1O",
"COC(=O)c1ccccc1Cl",
"CC(C)(CC(=O)O)C(=O)O",
"C=CC(=O)OCCN(C)C"
] | [
"6617af967cd68e3b53d4c2dc434347b83678e923789cc048930e5ce6038b88a9",
"b7b148aa396126393ed813e2edf443f557b5b64ba75c711334529421afee2ead",
"24d054586321f0e69473f3054fa2d37571fb7c0fab2e6765388754b7b0d4eff8",
"dbec028171980b3d4c689e96ec7fa7b47d0117b4dce00bf748c2835e93bbd5be",
"6796278be08a40082f240d69f35397a2153... | 1.270424 |
pubchem:743225 | Cl[Bi](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1 | b42a25135b286c7c89aa760348b44f88d6ce2ea52da61c61e6c9a8592dd5dfb6 | [
"CC1=NNC(=O)N(/N=C/c2cccnc2)C1",
"C=C(C)C(=O)OCC1CO1",
"C=CC(C)(CCC=C(C)C)OC(C)=O",
"CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O",
"CN(C)CCOC(C)(c1ccccc1)c1ccccn1",
"CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1CC(C)C(=O)O)C(C(=O)O)[C@H]2c1ccc2c(c1)OCO2",
"O=C(O)C(=O)O"
] | [
"62a7a443b0518c79d2911e907649d54106647c8aeffa5403fe0e029648c58817",
"6066219e3067c7a9db33ad0882c897de1b02e02a8fab2040759e2b9c2520e766",
"6f14cfa4e89bb98d4ca134ef09f228af1eaeb1c0ec88e73e612bb04052fae1e6",
"cacc96e825b1e46542ef77101366f26a4feaee86fded3fa19412ed41764af720",
"76cea950ade395609c1d1e8527f2bbfc1e1... | 1.270424 |
pubchem:743225 | O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O | 330c160a80e354ea907ce40e3d0ce517fcad7389665e42bb91d296f130c7f55e | [
"CC1=NNC(=O)N(/N=C/c2cccnc2)C1",
"C=C(C)C(=O)OCC1CO1",
"C=CC(C)(CCC=C(C)C)OC(C)=O",
"CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O",
"CN(C)CCOC(C)(c1ccccc1)c1ccccn1",
"CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1CC(C)C(=O)O)C(C(=O)O)[C@H]2c1ccc2c(c1)OCO2",
"O=C(O)C(=O)O"
] | [
"62a7a443b0518c79d2911e907649d54106647c8aeffa5403fe0e029648c58817",
"6066219e3067c7a9db33ad0882c897de1b02e02a8fab2040759e2b9c2520e766",
"6f14cfa4e89bb98d4ca134ef09f228af1eaeb1c0ec88e73e612bb04052fae1e6",
"cacc96e825b1e46542ef77101366f26a4feaee86fded3fa19412ed41764af720",
"76cea950ade395609c1d1e8527f2bbfc1e1... | 1.26867 |
pubchem:743225 | O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O | 330c160a80e354ea907ce40e3d0ce517fcad7389665e42bb91d296f130c7f55e | [
"CON(C)C(=O)Nc1ccc(Br)cc1",
"CSSc1ccoc1C",
"C=CCN1CCc2nc(N)sc2CC1",
"C=CCOCC(CC)(CO)COCC=C",
"O=C(O)C(O)C(O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO",
"Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1",
"C1COCCN1"
] | [
"30a1ece6ade3a1b991d3ccb27af2d905317964abdf369ca6e467faf3b2b80939",
"164b30841335ab3f79bb66c58d1a8e6ca55f55a1995a3f104fe700b599e008b4",
"96378a1aeef7852889e387a9639863db43d0372ed0ac1e4f4eadbeea404c694b",
"10d2a5fe9f6977c7dcffdc80727a33504a5d3be5f585081471ecb100c266a40b",
"5d77852a525bbd893602b4ce7b4ecb852a1... | 1.26867 |
pubchem:743225 | CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC | a87bf7a6221b6ab108615862e1fe42ad064eb51f20c35573a3f9967cbdd5e0c9 | [
"CON(C)C(=O)Nc1ccc(Br)cc1",
"CSSc1ccoc1C",
"C=CCN1CCc2nc(N)sc2CC1",
"C=CCOCC(CC)(CO)COCC=C",
"O=C(O)C(O)C(O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO",
"Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1",
"C1COCCN1"
] | [
"30a1ece6ade3a1b991d3ccb27af2d905317964abdf369ca6e467faf3b2b80939",
"164b30841335ab3f79bb66c58d1a8e6ca55f55a1995a3f104fe700b599e008b4",
"96378a1aeef7852889e387a9639863db43d0372ed0ac1e4f4eadbeea404c694b",
"10d2a5fe9f6977c7dcffdc80727a33504a5d3be5f585081471ecb100c266a40b",
"5d77852a525bbd893602b4ce7b4ecb852a1... | 1.268663 |
pubchem:743225 | CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC | a87bf7a6221b6ab108615862e1fe42ad064eb51f20c35573a3f9967cbdd5e0c9 | [
"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1",
"CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl",
"CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O",
"N[C@@H]1C[C@H]1c1ccccc1",
"CC1(C)S[C@@H]2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O",
"CCCCc1ccc(Cl)cc1",
"COCCc1ccc(OCC2CO2)cc1"
] | [
"802a85d881c40de9e076fcc79debaf87fa9df05bcf8abe111e3e803f6fa2c9b9",
"5020280760299d4a10294fccd559946c4c191f0068f103b415e2d2021e5713e7",
"bf125ee270f3d26df23db169370bf04af852bb2921130fdeb09f39e3ab1630d1",
"ccec7aadc39f9cafe15d1e3343e70367cf31be67e98eccc0901fb88defc32b29",
"127ddf427a7a15f07b787a01b976690f2f8... | 1.268663 |
pubchem:743225 | CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O | f154a286dd1f1bef39eb8837e1620337dd8ef57f4ce01c7fa305044cb962e4d8 | [
"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1",
"CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl",
"CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O",
"N[C@@H]1C[C@H]1c1ccccc1",
"CC1(C)S[C@@H]2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O",
"CCCCc1ccc(Cl)cc1",
"COCCc1ccc(OCC2CO2)cc1"
] | [
"802a85d881c40de9e076fcc79debaf87fa9df05bcf8abe111e3e803f6fa2c9b9",
"5020280760299d4a10294fccd559946c4c191f0068f103b415e2d2021e5713e7",
"bf125ee270f3d26df23db169370bf04af852bb2921130fdeb09f39e3ab1630d1",
"ccec7aadc39f9cafe15d1e3343e70367cf31be67e98eccc0901fb88defc32b29",
"127ddf427a7a15f07b787a01b976690f2f8... | 1.267944 |
pubchem:743225 | CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O | f154a286dd1f1bef39eb8837e1620337dd8ef57f4ce01c7fa305044cb962e4d8 | [
"CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1",
"CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1",
"O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Oc1ccc2c(c1)OCO2",
"OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO",
"Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O",
"Nc1ccc(F)cc1"
] | [
"bf16993efbde65688d4ff13e3b768e490c1f960c65dc60bc7b817b7a144a7223",
"2f1982670081a78c9b96edad68116cb4b33bd64d6702435b428c435404a321a2",
"f9420e636bdb2f74bb5bed8737c9bd7361e8975cc0253829374d5fd8b3dbb4af",
"047c82a25c64b079210e12d34ada35f9ca8575616a1149ddfa77e1ba78711dd7",
"273bb558d36436749c37a454f631595b46d... | 1.267944 |
pubchem:743225 | Cc1ccc([N+](=O)[O-])c([Hg+])c1O | 27d1fbe99f61b2b5404ede1dbc038f26d88f24454fcde7d30762d6f1e5a6ca40 | [
"CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1",
"CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1",
"O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Oc1ccc2c(c1)OCO2",
"OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO",
"Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O",
"Nc1ccc(F)cc1"
] | [
"bf16993efbde65688d4ff13e3b768e490c1f960c65dc60bc7b817b7a144a7223",
"2f1982670081a78c9b96edad68116cb4b33bd64d6702435b428c435404a321a2",
"f9420e636bdb2f74bb5bed8737c9bd7361e8975cc0253829374d5fd8b3dbb4af",
"047c82a25c64b079210e12d34ada35f9ca8575616a1149ddfa77e1ba78711dd7",
"273bb558d36436749c37a454f631595b46d... | 1.267378 |
pubchem:743225 | Cc1ccc([N+](=O)[O-])c([Hg+])c1O | 27d1fbe99f61b2b5404ede1dbc038f26d88f24454fcde7d30762d6f1e5a6ca40 | [
"Nc1nc(N)c(-c2ccccc2)s1",
"C[N+](C)(C)CC(=O)O",
"O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1",
"Nc1c2c(nc3c1CCC3)CCCC2",
"CCOC(=O)Cc1cccc2ccccc12",
"Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1",
"COCc1ccc(COC)cc1"
] | [
"19ab030d9f70cf2c277b71d28788a2fb0ed0a0c3f4a3e83985c6753c2f802bef",
"edd9e21f472c41686501be40d32c2f20e68a074527464803c6bc96b68333c7af",
"14d691b9c4cac540673ce4823d2ee28a87dfd33bf062d1ff57ea9af375eed429",
"db19fb59dfbee5a584ed64416d8fc558f57b2c8eba2759ca214f0249b91253a9",
"eb427f4cebf76958a6b978a6f12fd3d8462... | 1.267378 |
pubchem:743225 | CCN(CC)C(=S)S | 443d2271b8cb07a1ca7ad283226d6ab3426d3b023975455485d6823b368ceb60 | [
"Nc1nc(N)c(-c2ccccc2)s1",
"C[N+](C)(C)CC(=O)O",
"O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1",
"Nc1c2c(nc3c1CCC3)CCCC2",
"CCOC(=O)Cc1cccc2ccccc12",
"Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1",
"COCc1ccc(COC)cc1"
] | [
"19ab030d9f70cf2c277b71d28788a2fb0ed0a0c3f4a3e83985c6753c2f802bef",
"edd9e21f472c41686501be40d32c2f20e68a074527464803c6bc96b68333c7af",
"14d691b9c4cac540673ce4823d2ee28a87dfd33bf062d1ff57ea9af375eed429",
"db19fb59dfbee5a584ed64416d8fc558f57b2c8eba2759ca214f0249b91253a9",
"eb427f4cebf76958a6b978a6f12fd3d8462... | 1.267126 |
pubchem:743225 | CCN(CC)C(=S)S | 443d2271b8cb07a1ca7ad283226d6ab3426d3b023975455485d6823b368ceb60 | [
"NC(=O)c1ccc([N+](=O)[O-])cc1",
"COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"Cc1cc(Cc2ccc(N)c(C)c2)ccc1N",
"Cc1ccccn1",
"CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1",
"C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12",
"CCOC(... | [
"b301593dc62dba07e8dc1d659de831a4a387739ad25a8a40a52c7115605a03e8",
"dc5656225fa807ae1b108fc5db5718a8f1a0d78ebf21dca91e24b73641d0a621",
"75851350fc32d696254d0560831ee6cfb197093973622995b38e655d1f7e03fc",
"48762ae38224af77c9e42c847671933dd428be1d725365799528e72e8ff4c50e",
"7a997c50f61daed9ce9f2b8db0d5c83eea8... | 1.267126 |
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