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:743083 | Oc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2 | 69cdb7a3ab1af640740e8f3285202be33c11f458503b9d53c957050ef5d78de9 | [
"CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1",
"CC(C)(C)OC(=O)c1ccccc1C(=O)O",
"C=CCN=C=S",
"COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC",
"c1cc2ccc3cccc4ccc(c1)c2c34",
"CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1",
"Nc1ccc(N=Nc2ccccc2)c(N)n1"
] | [
"5206a527988dbba98f95ecaa5e2e4886dbd8d249195e96a7985153caf184024e",
"fe10ea03fb6fa90b80307d4f1bb77ff5ccc12df78bae2523910642cb1e5acfb6",
"43d3a9abd9631c9a998cb9937931306dec105bd6f938b8b6fa38e3a78ef33fd4",
"6a36c102f376b4b43945dcb9d4cd9c93403585cb9d74b652820a61310c59bf7e",
"2440abfbb1f9e1b7e7c27e55be48c99a6e4... | 1.292125 |
pubchem:743083 | Oc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2 | 69cdb7a3ab1af640740e8f3285202be33c11f458503b9d53c957050ef5d78de9 | [
"O=C=Nc1ccc(Cl)c(Cl)c1",
"O=c1[nH]c(Cl)c(Cl)cc1Cl",
"COc1cc(OC)c2ccc(=O)oc2c1",
"CCN1CCCC1=O",
"ICCc1ccccc1",
"O=C(O)CF",
"O=C1c2cccc(O)c2C(=O)c2c(O)cccc21"
] | [
"60f3767950061cb2fda7274e8b497a0666fd571383d874febf9ba9939fd6d036",
"24ad0cbe0d2b765118c4ac95f04a31a0f614a23d8441092c18494ea64005314f",
"6beca8acdc131f429163c78b6dd82926861f9cbf9f2bd54cbe7a5d4d51a2b3c7",
"ae3fe82c7152a14bebb97a41f2ab683b0c5032d707eef8a0991e624a3373b0c7",
"411727fab1a1f4fc9cba780fe78a3535dd9... | 1.292125 |
pubchem:743083 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1 | 39713d5493442d799368ed34d0a372c1d68a1e77a69e938889da66ac705e67ed | [
"O=C=Nc1ccc(Cl)c(Cl)c1",
"O=c1[nH]c(Cl)c(Cl)cc1Cl",
"COc1cc(OC)c2ccc(=O)oc2c1",
"CCN1CCCC1=O",
"ICCc1ccccc1",
"O=C(O)CF",
"O=C1c2cccc(O)c2C(=O)c2c(O)cccc21"
] | [
"60f3767950061cb2fda7274e8b497a0666fd571383d874febf9ba9939fd6d036",
"24ad0cbe0d2b765118c4ac95f04a31a0f614a23d8441092c18494ea64005314f",
"6beca8acdc131f429163c78b6dd82926861f9cbf9f2bd54cbe7a5d4d51a2b3c7",
"ae3fe82c7152a14bebb97a41f2ab683b0c5032d707eef8a0991e624a3373b0c7",
"411727fab1a1f4fc9cba780fe78a3535dd9... | 1.290835 |
pubchem:743083 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1 | 39713d5493442d799368ed34d0a372c1d68a1e77a69e938889da66ac705e67ed | [
"CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1",
"O=C/C=C/c1ccccc1",
"C1COCCN1",
"O=C(O)C(Br)CBr",
"CCCC1O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1",
"Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1"
] | [
"a938193467b837947c1e0febff7f66bfe014410c812a3e1ca4851658293e3726",
"42e3a54f919a93a621c2937f9f8a2ca697cb92bf07f295e832e28406ae91e880",
"f2e394232156ef1f934e3002919718229522a8c2e25eeb60f41d2cf3e0b394e5",
"2091c1467a4d45ff95a3d5cf2a2e14df1ec7b965356e905375033c9946b88f0a",
"ede78ae1ff2f6ce2d5ed9520ddfbd4116fd... | 1.290835 |
pubchem:743083 | COC(C(=O)C(O)C(C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(=O)O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 | ac0e528ea6c188bbc703d9bf6d172cda0407949d4015f0a862d4f5309763bed3 | [
"CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1",
"O=C/C=C/c1ccccc1",
"C1COCCN1",
"O=C(O)C(Br)CBr",
"CCCC1O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1",
"Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1"
] | [
"a938193467b837947c1e0febff7f66bfe014410c812a3e1ca4851658293e3726",
"42e3a54f919a93a621c2937f9f8a2ca697cb92bf07f295e832e28406ae91e880",
"f2e394232156ef1f934e3002919718229522a8c2e25eeb60f41d2cf3e0b394e5",
"2091c1467a4d45ff95a3d5cf2a2e14df1ec7b965356e905375033c9946b88f0a",
"ede78ae1ff2f6ce2d5ed9520ddfbd4116fd... | 1.290835 |
pubchem:743083 | COC(C(=O)C(O)C(C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(=O)O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 | ac0e528ea6c188bbc703d9bf6d172cda0407949d4015f0a862d4f5309763bed3 | [
"COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(=NC(=O)C(NOC)c3csc(N)n3)[C@H]2SC1",
"Nc1nc2ccccc2s1",
"Oc1cccc(Nc2ccccc2)c1",
"CCCC(=O)O",
"OCC1CC=CCC1",
"Nc1ccc([N+](=O)[O-])cc1",
"CCCCC(=O)OCC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4c(OC)cccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1"
] | [
"ea2038d35e281921d7caa7ff000d6350a48681e7cc15f9127b83693a7891437b",
"edbc73372d2cd7f9902c8c464fa3f66c40441648e99cc0e044f8d45e103c6c78",
"378c7ee32027c829b57bddcf5a1e5228377ac11c14ff6ce4a87a86bb8908aa08",
"c29085349d6e36407ff7a621ba65e8b3392c805b7eaec9580535445aaa3af064",
"3319b3e4a6e37dd3aa1501d31bd3e2ea2a3... | 1.290835 |
pubchem:743083 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(=NC(=O)C(NOC)c3csc(N)n3)[C@H]2SC1",
"Nc1nc2ccccc2s1",
"Oc1cccc(Nc2ccccc2)c1",
"CCCC(=O)O",
"OCC1CC=CCC1",
"Nc1ccc([N+](=O)[O-])cc1",
"CCCCC(=O)OCC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4c(OC)cccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1"
] | [
"ea2038d35e281921d7caa7ff000d6350a48681e7cc15f9127b83693a7891437b",
"edbc73372d2cd7f9902c8c464fa3f66c40441648e99cc0e044f8d45e103c6c78",
"378c7ee32027c829b57bddcf5a1e5228377ac11c14ff6ce4a87a86bb8908aa08",
"c29085349d6e36407ff7a621ba65e8b3392c805b7eaec9580535445aaa3af064",
"3319b3e4a6e37dd3aa1501d31bd3e2ea2a3... | 1.290532 |
pubchem:743083 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN",
"CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1",
"Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1",
"CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"O=C(O)CCCl",
"Cc1... | [
"4237f0a3d5d661d2cc905b0016ad90897c3d9cd5c68199d2790cc905e96e99c4",
"a87e8abbaee031a017ad1b7f4327b65155ce47dcd9955bcab1400479f5ad5900",
"25433e39c2198405230297e9caea4dfa9fbac1ecb48353a878372f4bfade3477",
"901cb42be5cc3348d479e0863908c536282285cfcd4508b9b49ee3ab7dc03c2e",
"adc7323bc62220f8904a8affae982a0c12e... | 1.290532 |
pubchem:743083 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 18e648080bb1e4e58a35f6c24795e6daad3a7befab86fcd9bf86e69ff40c0a9f | [
"CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN",
"CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1",
"Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1",
"CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"O=C(O)CCCl",
"Cc1... | [
"4237f0a3d5d661d2cc905b0016ad90897c3d9cd5c68199d2790cc905e96e99c4",
"a87e8abbaee031a017ad1b7f4327b65155ce47dcd9955bcab1400479f5ad5900",
"25433e39c2198405230297e9caea4dfa9fbac1ecb48353a878372f4bfade3477",
"901cb42be5cc3348d479e0863908c536282285cfcd4508b9b49ee3ab7dc03c2e",
"adc7323bc62220f8904a8affae982a0c12e... | 1.290371 |
pubchem:743083 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 18e648080bb1e4e58a35f6c24795e6daad3a7befab86fcd9bf86e69ff40c0a9f | [
"COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1",
"CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O",
"CCCCCCCCC/C=C/Cc1cc(O)oc1O",
"O=C(C[S+]([O-])Cc1ccco1)NC/C=C\\COc1cc(CN2CCCCC2)ccn1",
"CCCCCCCCCCCCCCNCCO",
"NNCc1ccccc1",
"CC(C)(C)OO"
] | [
"56d168285e6417aee7569f8d00fbd1db165e6de3b404cd1ebc99a09a5909a677",
"4ebdde181c9e7e3047c2abc66d725e086b8236ddb0aeb0cd3d225089117d9803",
"74aaab7753206ed71b99fd396057eaa78b27575f517703dc169c4c20361784e6",
"12bafbeb76e392c212ca9b2aefea1c05423580de0e3e332c785df236d5457ea7",
"a94ca0fb70dccf458fc8e574dae7a784787... | 1.290371 |
pubchem:743083 | COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 | c32f398a4104e591097df281107b863fe7135c6361cf5d352efb96e01939e39c | [
"COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1",
"CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O",
"CCCCCCCCC/C=C/Cc1cc(O)oc1O",
"O=C(C[S+]([O-])Cc1ccco1)NC/C=C\\COc1cc(CN2CCCCC2)ccn1",
"CCCCCCCCCCCCCCNCCO",
"NNCc1ccccc1",
"CC(C)(C)OO"
] | [
"56d168285e6417aee7569f8d00fbd1db165e6de3b404cd1ebc99a09a5909a677",
"4ebdde181c9e7e3047c2abc66d725e086b8236ddb0aeb0cd3d225089117d9803",
"74aaab7753206ed71b99fd396057eaa78b27575f517703dc169c4c20361784e6",
"12bafbeb76e392c212ca9b2aefea1c05423580de0e3e332c785df236d5457ea7",
"a94ca0fb70dccf458fc8e574dae7a784787... | 1.28917 |
pubchem:743083 | COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 | c32f398a4104e591097df281107b863fe7135c6361cf5d352efb96e01939e39c | [
"OCCCBr",
"CC1(C)COP(Oc2ccccc2)OC1",
"O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2",
"CN(C)C(N)=NC(=N)N",
"CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1",
"CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC=C4CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C",
"C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C... | [
"da6baac14f5df51fc882ff64ca541fa8f80e3c7cb53a25714869d077516d0164",
"3ac329243f880db1964fc13846585086665e96b19772b136df49da69f4e2d039",
"3129c6d39e2933e89930686cf06672d30a04976ce529f3d054a3161a8a6071c4",
"ccb76213a3c63fd194c994ef10896bd3ae19665995003b712680c0a170d8636b",
"7f96c5146a27a92b448ada96beffa140793... | 1.28917 |
pubchem:743083 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"OCCCBr",
"CC1(C)COP(Oc2ccccc2)OC1",
"O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2",
"CN(C)C(N)=NC(=N)N",
"CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1",
"CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC=C4CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C",
"C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C... | [
"da6baac14f5df51fc882ff64ca541fa8f80e3c7cb53a25714869d077516d0164",
"3ac329243f880db1964fc13846585086665e96b19772b136df49da69f4e2d039",
"3129c6d39e2933e89930686cf06672d30a04976ce529f3d054a3161a8a6071c4",
"ccb76213a3c63fd194c994ef10896bd3ae19665995003b712680c0a170d8636b",
"7f96c5146a27a92b448ada96beffa140793... | 1.288791 |
pubchem:743083 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"O=C(c1ccccc1)c1cccc(O)c1",
"Cc1cccc(N)c1",
"C=CC(=O)NCNC(=O)C=C",
"CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C",
"CCN(CC)C(=O)N1CCN(C)CC1",
"CCOC(=O)CS",
"CCOC(=O)c1cccc(N)c1"
] | [
"717ce4bb1432d1598e239b66bb5f1bd6cd1b260b6062de2740f881086613136f",
"15e34d6dc78ce5644704d87a28c6235468f26a524dbcb84de10cf6f736350b7e",
"67a34385622c0c261bf903f59c9bd9c38a1e5e72cb8a4da8a16461bdd9d251dd",
"de50a2e7ac45b23fa1740e27c96af6539bbe694125457519e6c5fb4fff7aef53",
"6a4070d471c6235b19ee0fddd197704e0e8... | 1.288791 |
pubchem:743085 | Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 | df16dfb89d159c2cdd7bc41a50e96b10fcf2b9eba56a9b58764d2b055173f8e5 | [
"Oc1ccc([Hg]Cl)cc1",
"Oc1ccccc1[Hg]Cl",
"CN(C)C(=S)S",
"CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1",
"CCCCCCCCCCCCCCCCn1cc[n+](C)c1",
"[Hg+]c1ccccc1",
"CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"
] | [
"8363ab4444a5a34ca3c49d00f16d7cae17884ce0ce241b4dcd51553f9de88928",
"dd75f5362b6e56228c65ce978b6c478093bfc86c76c3fd0dc4b50eea06174440",
"d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579",
"dd37700cb76211518de702714b12259c250ddbe88c957731dc869022a5208378",
"9eeb33ff8973aba6c865215ecd261c43da1... | 1.381954 |
pubchem:743085 | Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 | df16dfb89d159c2cdd7bc41a50e96b10fcf2b9eba56a9b58764d2b055173f8e5 | [
"CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1",
"CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1",
"CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1",
"COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl",
"C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](... | [
"7ac0b19da1fc9989b896bbeef9c71b430061d1d941f12e771d38ebd1657fb05b",
"3aa7b391169acd43fbf4e1321e9399e129e852354bd7fdb0b927d9cb8e1d317b",
"ac345419a8a5341a2df1053a0ad269f9b77edad84e53a42c3d0b5ce60870e338",
"921e8c8807fd807f1b1dd5ebc7126467787a4b4a562570559f839a94e8f0c6ab",
"e12135758f281c319b26a55dd95a0512b57... | 1.381954 |
pubchem:743085 | Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O | 401b7b690baef1e0f76b8b1b2064ecd34d08a2823fe8d87122ca5ca66c8b7ef4 | [
"CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1",
"CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1",
"CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1",
"COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl",
"C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](... | [
"7ac0b19da1fc9989b896bbeef9c71b430061d1d941f12e771d38ebd1657fb05b",
"3aa7b391169acd43fbf4e1321e9399e129e852354bd7fdb0b927d9cb8e1d317b",
"ac345419a8a5341a2df1053a0ad269f9b77edad84e53a42c3d0b5ce60870e338",
"921e8c8807fd807f1b1dd5ebc7126467787a4b4a562570559f839a94e8f0c6ab",
"e12135758f281c319b26a55dd95a0512b57... | 1.334193 |
pubchem:743085 | Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O | 401b7b690baef1e0f76b8b1b2064ecd34d08a2823fe8d87122ca5ca66c8b7ef4 | [
"O=[Se]=O",
"c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1",
"COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC",
"S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1",
"CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC",
"CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2",
"CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12"
] | [
"01ecdf92dc57daf649e96b3957c0f8d183ceaa6e03538e886c8a157db75de8fc",
"eea5f0862fc8c70baa2ad66e4509690ebb1a0da955deeb2d09d5acdd9faf61f7",
"d323e3200180eb7ad0a37b2947225016205bfcdeb36ef5a25216a0590453d1da",
"1c89018b60bfe74b7a948afb886ad97de515b6abfd1da140dd9fd17feedf9248",
"a87bf7a6221b6ab108615862e1fe42ad064... | 1.334193 |
pubchem:743085 | CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | c7a8c74cb60ad6fa5d650c45a906427e41702ce89e43e47a0c1ef5e901403956 | [
"O=[Se]=O",
"c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1",
"COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC",
"S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1",
"CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC",
"CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2",
"CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12"
] | [
"01ecdf92dc57daf649e96b3957c0f8d183ceaa6e03538e886c8a157db75de8fc",
"eea5f0862fc8c70baa2ad66e4509690ebb1a0da955deeb2d09d5acdd9faf61f7",
"d323e3200180eb7ad0a37b2947225016205bfcdeb36ef5a25216a0590453d1da",
"1c89018b60bfe74b7a948afb886ad97de515b6abfd1da140dd9fd17feedf9248",
"a87bf7a6221b6ab108615862e1fe42ad064... | 1.324158 |
pubchem:743085 | CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | c7a8c74cb60ad6fa5d650c45a906427e41702ce89e43e47a0c1ef5e901403956 | [
"C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1",
"c1ccccc1",
"O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1",
"COC(=O)[C@]12CCC(C)(C)C[C@H]1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2",
"CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)N... | [
"d9fdab810753d75789cf93ec8dfde800ae745bffb8e8df43ddd30ad316d4ca61",
"13cad05ca8f49c509e5b7be8c67668484344ebf2b2d12b03b295f14d4b1c32d1",
"ac24c60c147540710f634818a44dfd59c81d45492b816e29cff5bfd8bd632913",
"5525a7a1a3901089c83027fa95d262034fa6cda440159397e30e7b93464b4234",
"c2620b221d74fe8d245a173446722ffa100... | 1.324158 |
pubchem:743085 | O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 | e248191352ebf12d2dd94f40f5f5be094dc04632d50781e1b985a19178ca7321 | [
"C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1",
"c1ccccc1",
"O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1",
"COC(=O)[C@]12CCC(C)(C)C[C@H]1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2",
"CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)N... | [
"d9fdab810753d75789cf93ec8dfde800ae745bffb8e8df43ddd30ad316d4ca61",
"13cad05ca8f49c509e5b7be8c67668484344ebf2b2d12b03b295f14d4b1c32d1",
"ac24c60c147540710f634818a44dfd59c81d45492b816e29cff5bfd8bd632913",
"5525a7a1a3901089c83027fa95d262034fa6cda440159397e30e7b93464b4234",
"c2620b221d74fe8d245a173446722ffa100... | 1.322508 |
pubchem:743085 | O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 | e248191352ebf12d2dd94f40f5f5be094dc04632d50781e1b985a19178ca7321 | [
"S=C(SSC(=S)N1CCCCC1)N1CCCCC1",
"C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C",
"O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1",
"CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1",
"C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C\\CC[C@@]1(C)O[C@@H]21",
"COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C",
"CN(C)c1ccc(C(=C2C=... | [
"40e22faac5b548be53f400a9afb2abb966e479ba8b9065d81e6c9aaa9bf57b1f",
"43bc5da5610b7bc9d6fb3d95827c84adc27ecd8669dfc7de5d1e3a79bea7f757",
"367dd0636112c6f5e9347ee3a8cae4b427fa96206cbed44b74ddb4abad6eb77e",
"d0c1107c68480785dd5e2c60d3f6f6ee637e4388ee6edee5ec3702b0fb2106af",
"8df9b0d4ca9ababe7d10b17880f25833522... | 1.322508 |
pubchem:743085 | O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1 | c3e363d55fc00e2b7080b621ef13d0e45b02aa9589fb5ee6a368400bd52095fa | [
"S=C(SSC(=S)N1CCCCC1)N1CCCCC1",
"C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C",
"O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1",
"CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1",
"C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C\\CC[C@@]1(C)O[C@@H]21",
"COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C",
"CN(C)c1ccc(C(=C2C=... | [
"40e22faac5b548be53f400a9afb2abb966e479ba8b9065d81e6c9aaa9bf57b1f",
"43bc5da5610b7bc9d6fb3d95827c84adc27ecd8669dfc7de5d1e3a79bea7f757",
"367dd0636112c6f5e9347ee3a8cae4b427fa96206cbed44b74ddb4abad6eb77e",
"d0c1107c68480785dd5e2c60d3f6f6ee637e4388ee6edee5ec3702b0fb2106af",
"8df9b0d4ca9ababe7d10b17880f25833522... | 1.317093 |
pubchem:743085 | O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1 | c3e363d55fc00e2b7080b621ef13d0e45b02aa9589fb5ee6a368400bd52095fa | [
"CCCCCCCCCCCCn1cc[n+](C)c1",
"OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1",
"CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1",
"CC1CCCC1",
"O=C(CCl)C(Cl)Cl",
"CCCCCCCCCCCCCCn1cc[n+](C)c1",
"CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC"
] | [
"ab52baeef953c54e49796098ac152545fdc6c1fa9a5526e61dbfc24a166b0285",
"25341ad37a34e5a930e7f61b3846528ad92aa698a01e50be5358fe13eba2c88b",
"51026cf193212049c099ac20cf7c2ad46d9743a9da951ad741f8c9be17b426c1",
"196f7ec4873e727289ad4b376beec3d1efb6478f5f0c396f56a8852c5086ff09",
"fabb6881e76f8897085ec391a5bdefd1ca5... | 1.317093 |
pubchem:743085 | c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1 | 9575ad146d85dda7312fae397c09cbc029820f567e348a78b50a6fbae77de362 | [
"CCCCCCCCCCCCn1cc[n+](C)c1",
"OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1",
"CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1",
"CC1CCCC1",
"O=C(CCl)C(Cl)Cl",
"CCCCCCCCCCCCCCn1cc[n+](C)c1",
"CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC"
] | [
"ab52baeef953c54e49796098ac152545fdc6c1fa9a5526e61dbfc24a166b0285",
"25341ad37a34e5a930e7f61b3846528ad92aa698a01e50be5358fe13eba2c88b",
"51026cf193212049c099ac20cf7c2ad46d9743a9da951ad741f8c9be17b426c1",
"196f7ec4873e727289ad4b376beec3d1efb6478f5f0c396f56a8852c5086ff09",
"fabb6881e76f8897085ec391a5bdefd1ca5... | 1.317063 |
pubchem:743085 | c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1 | 9575ad146d85dda7312fae397c09cbc029820f567e348a78b50a6fbae77de362 | [
"CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OC",
"CC(=O)NC(Cc1ccc(O)cc1)C(=O)O",
"O=S(=O)(O)c1ccc(Cl)cc1",
"CCCC(C)CC",
"CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1",
"CCOC(=O)c1ccccc1O"
] | [
"6a3a826c42973d264bfdae522d512cc7e3af8b98ba34e71e38adf101ebfca872",
"067506e3e503020d0f169b9a20c1006349124a0dca46c78fc0be1a631cc75468",
"cb6998a250fcc77f6fd9fd65bdfcbbbc32b7ea2fc56ff1b469af425f7a5e9e64",
"0d0dbbd9de74206f6e0d3c438e465909b7b204b4a0a562eee1daeea97fde1b73",
"8f7ef0467e270552ca4cd0b36c6d5ae9e73... | 1.317063 |
pubchem:743085 | CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 | b573dab2ad092d529ed9d06f9c5aaa9ecd48e0e1e03008bc64cb9d495bc21241 | [
"CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OC",
"CC(=O)NC(Cc1ccc(O)cc1)C(=O)O",
"O=S(=O)(O)c1ccc(Cl)cc1",
"CCCC(C)CC",
"CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1",
"CCOC(=O)c1ccccc1O"
] | [
"6a3a826c42973d264bfdae522d512cc7e3af8b98ba34e71e38adf101ebfca872",
"067506e3e503020d0f169b9a20c1006349124a0dca46c78fc0be1a631cc75468",
"cb6998a250fcc77f6fd9fd65bdfcbbbc32b7ea2fc56ff1b469af425f7a5e9e64",
"0d0dbbd9de74206f6e0d3c438e465909b7b204b4a0a562eee1daeea97fde1b73",
"8f7ef0467e270552ca4cd0b36c6d5ae9e73... | 1.316959 |
pubchem:743085 | CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 | b573dab2ad092d529ed9d06f9c5aaa9ecd48e0e1e03008bc64cb9d495bc21241 | [
"C=CC(=O)OCC(C)C",
"Oc1c(Cl)cccc1Cl",
"CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1",
"CCCCCCCCCc1ccc(O)cc1",
"N#CCc1ccccc1",
"CC(C)=CCCC(C)C=O",
"Cl[Hg]c1ccccc1"
] | [
"47781889d6a8742caecec142a19bd117da1052468f5c3de7463adcb8012ae9b1",
"232c83c93a0ac5b7f7bcb82dca8af7bd73683bce3e6fdebca98a04f0f802fe70",
"ef641e86ae8de5417d3beac789fb8794b4aea1a1cf6c34c4df408a3a5cd061a9",
"3d332ddbbb030561216493c02349e3e10772b920c0097d9ff93987db47822d92",
"335aadd732e14bee82373c0a267490b0e37... | 1.316959 |
pubchem:743085 | O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O | 330c160a80e354ea907ce40e3d0ce517fcad7389665e42bb91d296f130c7f55e | [
"C=CC(=O)OCC(C)C",
"Oc1c(Cl)cccc1Cl",
"CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1",
"CCCCCCCCCc1ccc(O)cc1",
"N#CCc1ccccc1",
"CC(C)=CCCC(C)C=O",
"Cl[Hg]c1ccccc1"
] | [
"47781889d6a8742caecec142a19bd117da1052468f5c3de7463adcb8012ae9b1",
"232c83c93a0ac5b7f7bcb82dca8af7bd73683bce3e6fdebca98a04f0f802fe70",
"ef641e86ae8de5417d3beac789fb8794b4aea1a1cf6c34c4df408a3a5cd061a9",
"3d332ddbbb030561216493c02349e3e10772b920c0097d9ff93987db47822d92",
"335aadd732e14bee82373c0a267490b0e37... | 1.315459 |
pubchem:743085 | O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O | 330c160a80e354ea907ce40e3d0ce517fcad7389665e42bb91d296f130c7f55e | [
"CCCCCCC1(C)CCC(=O)O1",
"Cc1ccc([N+](=O)[O-])c(N)c1",
"COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1",
"O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1",
"CCCCn1cc[n+](C)c1",
"O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1"
] | [
"f818b0413114e1d9e3891017d37d632d627fac600a93777d1a3f1cc642330f0e",
"9b803d2dfc1a60cd24c35bd44bd37afe12d4bdfa9a372084a888ef28860454aa",
"a9bb02a9890afcb11aa096c2716c2cafd3401a94a2afa9668483549b8828a8ef",
"36fa2eafae00eae0fb68e7c2874fc61d3c423107f781df94e47b3afee896e0d6",
"2fb9d9d06051c8f7e866cfac58dd1199689... | 1.315459 |
pubchem:743085 | COc1c2occc2c(OC)c2c(=O)cc(C)oc12 | 312515f80564a95c00061642e03b044b8e0f6089c29b42b716259654bf0ea34c | [
"CCCCCCC1(C)CCC(=O)O1",
"Cc1ccc([N+](=O)[O-])c(N)c1",
"COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1",
"O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1",
"CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1",
"CCCCn1cc[n+](C)c1",
"O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1"
] | [
"f818b0413114e1d9e3891017d37d632d627fac600a93777d1a3f1cc642330f0e",
"9b803d2dfc1a60cd24c35bd44bd37afe12d4bdfa9a372084a888ef28860454aa",
"a9bb02a9890afcb11aa096c2716c2cafd3401a94a2afa9668483549b8828a8ef",
"36fa2eafae00eae0fb68e7c2874fc61d3c423107f781df94e47b3afee896e0d6",
"2fb9d9d06051c8f7e866cfac58dd1199689... | 1.314821 |
pubchem:743085 | COc1c2occc2c(OC)c2c(=O)cc(C)oc12 | 312515f80564a95c00061642e03b044b8e0f6089c29b42b716259654bf0ea34c | [
"CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O",
"COP(=O)(OC)O/C(=C/Cl)c1cc(Cl)c(Cl)cc1Cl",
"CCCC1CCC(=O)CC1",
"C=CS(=O)(=O)O",
"CC(C)CC1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12",
"NCCOCCOCCN",
"O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12"
... | [
"c6783a47fe06e7a48e2745604b1c45d04fe10814c599fcaa09b0d232bdf482a3",
"583ebc6e28ca66e113feddbbc4b1270a87510250bfc98fa5b4075b89373955a6",
"a3898e4a601c448804abcad1713a1d4d9af23f1bb51d511ef7203ad114c9490e",
"a7381661bfdb3e2ff73f241c31b8b173458ef62229401a56e17f251c80b2bbfc",
"e7635146e610b230254ef1fbf5fd61671a6... | 1.314821 |
pubchem:743085 | c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12 | 7c7e48bd12d0bf1a063a4fcff36351d961fe069e167e2d64c4264032dc48f570 | [
"CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O",
"COP(=O)(OC)O/C(=C/Cl)c1cc(Cl)c(Cl)cc1Cl",
"CCCC1CCC(=O)CC1",
"C=CS(=O)(=O)O",
"CC(C)CC1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12",
"NCCOCCOCCN",
"O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12"
... | [
"c6783a47fe06e7a48e2745604b1c45d04fe10814c599fcaa09b0d232bdf482a3",
"583ebc6e28ca66e113feddbbc4b1270a87510250bfc98fa5b4075b89373955a6",
"a3898e4a601c448804abcad1713a1d4d9af23f1bb51d511ef7203ad114c9490e",
"a7381661bfdb3e2ff73f241c31b8b173458ef62229401a56e17f251c80b2bbfc",
"e7635146e610b230254ef1fbf5fd61671a6... | 1.314003 |
pubchem:743085 | c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12 | 7c7e48bd12d0bf1a063a4fcff36351d961fe069e167e2d64c4264032dc48f570 | [
"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)C3=CC[C@@]21C",
"Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1",
"CCC1=NC(=O)C2CSSCC/C=C/[C@H](CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O",
"OCc1c2ccccc2cc2ccccc12",
"O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1",
"Fc1ccccc1-c1ccccc1",
"CC(C)CCCCCCCCCC... | [
"c8ae0abd17b84be6d33f60134a89985ec34f37c9b4ddf6a9149051deff53be6b",
"0e5456216246a60cc9036eb3f7d2bfbc1c73d2022d5d81a1476862b3d7f8d270",
"bf4d23357859681bf8429b2a0131b1ed3ad07562170ad701633e5976f5910df8",
"1fc581eaaa611db9c465284ae6f95e20589d8f633062f872e9aeda3cbee41a20",
"be49aad8fca43996cb3e9c9317f82da0ae6... | 1.314003 |
pubchem:743085 | c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12 | 0757829b8c6320e44d1e23499045fd42ff9fb63f83f2470530b258a11d75ad41 | [
"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)C3=CC[C@@]21C",
"Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1",
"CCC1=NC(=O)C2CSSCC/C=C/[C@H](CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O",
"OCc1c2ccccc2cc2ccccc12",
"O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1",
"Fc1ccccc1-c1ccccc1",
"CC(C)CCCCCCCCCC... | [
"c8ae0abd17b84be6d33f60134a89985ec34f37c9b4ddf6a9149051deff53be6b",
"0e5456216246a60cc9036eb3f7d2bfbc1c73d2022d5d81a1476862b3d7f8d270",
"bf4d23357859681bf8429b2a0131b1ed3ad07562170ad701633e5976f5910df8",
"1fc581eaaa611db9c465284ae6f95e20589d8f633062f872e9aeda3cbee41a20",
"be49aad8fca43996cb3e9c9317f82da0ae6... | 1.313943 |
pubchem:743085 | c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12 | 0757829b8c6320e44d1e23499045fd42ff9fb63f83f2470530b258a11d75ad41 | [
"CC(=O)OC(C)(C)Cc1ccccc1",
"CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C",
"NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O",
"CCNCCO",
"C=CCn1cc[n+](C)c1",
"N#C/C=C/C#N",
"CC(=O)OC(C)=O"
] | [
"1a4d54ddd833c0ba7cfa4abfb88e5997f2ff09115f5791545c8ca12695492ebf",
"2c0f357c17ada7fe3fbe54b3629ae5a9df47411819495ab71e1795ae29485ab6",
"5ca1679a52b06db83cb391c95f5f7e11bcadb56b968eae3c6706962be2f03c7a",
"6e3daf58b39d6a53e47e5ddf9bd0a0c0b0e9c49c8f782985312339175ddb7ad0",
"7af7a992bcfe916ee3cc81d118101511702... | 1.313943 |
pubchem:743085 | O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1 | 3b1d83beed3704e6155c7c9c333cdf6bf2954972c01d6bdd8afd121a96cf20f1 | [
"CC(=O)OC(C)(C)Cc1ccccc1",
"CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C",
"NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O",
"CCNCCO",
"C=CCn1cc[n+](C)c1",
"N#C/C=C/C#N",
"CC(=O)OC(C)=O"
] | [
"1a4d54ddd833c0ba7cfa4abfb88e5997f2ff09115f5791545c8ca12695492ebf",
"2c0f357c17ada7fe3fbe54b3629ae5a9df47411819495ab71e1795ae29485ab6",
"5ca1679a52b06db83cb391c95f5f7e11bcadb56b968eae3c6706962be2f03c7a",
"6e3daf58b39d6a53e47e5ddf9bd0a0c0b0e9c49c8f782985312339175ddb7ad0",
"7af7a992bcfe916ee3cc81d118101511702... | 1.31212 |
pubchem:743085 | O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1 | 3b1d83beed3704e6155c7c9c333cdf6bf2954972c01d6bdd8afd121a96cf20f1 | [
"Nc1ccn(C2CO[C@H](CO)O2)c(=O)n1",
"C=CC(C)=CCC=C(C)C",
"CP(=O)(O)OCCC[Si](O)(O)O",
"O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1",
"CCN(CC)C(=O)N1CCN(C)CC1",
"CCCCOC(=O)C(C)CC",
"C#CC(C)(C)O"
] | [
"01a56359ec816cda843289550400d6521fc86b1a4b9fc3465a10c25bf2048862",
"734c0e16540bc7a68a2137749cf3bfdb45a60acf48b1e4d3e318ea502ccbca7a",
"e5ba84ce1f046dfc35ed5e2a0b859470c214d9ba7d58c07f15cd0970801b323c",
"d550eeebdfd11ef50b2914eb9fb36a6764e5625a5918e754da15533df395af22",
"6a4070d471c6235b19ee0fddd197704e0e8... | 1.31212 |
pubchem:743085 | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | bb69b67fa1c8b86776834f97bf0ff84d8b2598347ee87d216353773f73d9141f | [
"Nc1ccn(C2CO[C@H](CO)O2)c(=O)n1",
"C=CC(C)=CCC=C(C)C",
"CP(=O)(O)OCCC[Si](O)(O)O",
"O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1",
"CCN(CC)C(=O)N1CCN(C)CC1",
"CCCCOC(=O)C(C)CC",
"C#CC(C)(C)O"
] | [
"01a56359ec816cda843289550400d6521fc86b1a4b9fc3465a10c25bf2048862",
"734c0e16540bc7a68a2137749cf3bfdb45a60acf48b1e4d3e318ea502ccbca7a",
"e5ba84ce1f046dfc35ed5e2a0b859470c214d9ba7d58c07f15cd0970801b323c",
"d550eeebdfd11ef50b2914eb9fb36a6764e5625a5918e754da15533df395af22",
"6a4070d471c6235b19ee0fddd197704e0e8... | 1.305837 |
pubchem:743085 | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | bb69b67fa1c8b86776834f97bf0ff84d8b2598347ee87d216353773f73d9141f | [
"CC(C)(O)C(=O)O",
"CCCCCCCC(=O)OCC(O)CO",
"CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C",
"Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C(C(=O)O)C(C)(C)S[C@H]12",
"CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O",
"Cc1cccc(Br)c1",
"COC(=O)c1ccccc1C"
] | [
"f2fa28551043e655ab3964a343b777c429ea8530214655d1cce4f815481873d2",
"7a984a63405d44eb9f74fe7cb7c72294023a8b4e138010e125718bea13bd4c4b",
"26df0410c0aee313ffdc044f529c345ba8577053587a6908cf61c7ccac7d816c",
"21a41264c66e3a6bbc45b54242e69cdfe57e04f25abd9db885c741ad47e5f72c",
"f846be0ea5f3f270a98f29c9873c0879e3c... | 1.305837 |
pubchem:743085 | COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 | c32f398a4104e591097df281107b863fe7135c6361cf5d352efb96e01939e39c | [
"CC(C)(O)C(=O)O",
"CCCCCCCC(=O)OCC(O)CO",
"CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C",
"Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C(C(=O)O)C(C)(C)S[C@H]12",
"CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O",
"Cc1cccc(Br)c1",
"COC(=O)c1ccccc1C"
] | [
"f2fa28551043e655ab3964a343b777c429ea8530214655d1cce4f815481873d2",
"7a984a63405d44eb9f74fe7cb7c72294023a8b4e138010e125718bea13bd4c4b",
"26df0410c0aee313ffdc044f529c345ba8577053587a6908cf61c7ccac7d816c",
"21a41264c66e3a6bbc45b54242e69cdfe57e04f25abd9db885c741ad47e5f72c",
"f846be0ea5f3f270a98f29c9873c0879e3c... | 1.304169 |
pubchem:743085 | COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 | c32f398a4104e591097df281107b863fe7135c6361cf5d352efb96e01939e39c | [
"CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1",
"O=C1C=CC(=O)C=C1",
"CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl",
"COc1cc(CC(C)N)cc2c1OCO2",
"CCC(OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1",
"NC(=O)N1c2ccccc2CC(=O)c2ccccc21",
"NCCCC(O)(P(=O)(O)O)P(=O)(O)O"
] | [
"b1107da5e3fbe344d7b2d3885d276ed5453c71e602ff419b24026cfd2ef735dc",
"8cdfcd7b604185b8463fbc2dc7e1bad82843a82f7db9b5d4bc84b37cb8cc49ec",
"d03eeed5a4cbbe6e721287a345ebe5e2a19f5476104ad2c8de07efc14d06a44d",
"9ef90e4c7ec1c48b0c4df0608d71df1315d6e439231e6780a262e9723a8ae711",
"00ba642e1131dacae1f1347ec1824a519bb... | 1.304169 |
pubchem:743085 | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 | 976b7e58783576487035f1ba4da17d38d02eeea0d749b414960022b86b039ffe | [
"CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1",
"O=C1C=CC(=O)C=C1",
"CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl",
"COc1cc(CC(C)N)cc2c1OCO2",
"CCC(OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1",
"NC(=O)N1c2ccccc2CC(=O)c2ccccc21",
"NCCCC(O)(P(=O)(O)O)P(=O)(O)O"
] | [
"b1107da5e3fbe344d7b2d3885d276ed5453c71e602ff419b24026cfd2ef735dc",
"8cdfcd7b604185b8463fbc2dc7e1bad82843a82f7db9b5d4bc84b37cb8cc49ec",
"d03eeed5a4cbbe6e721287a345ebe5e2a19f5476104ad2c8de07efc14d06a44d",
"9ef90e4c7ec1c48b0c4df0608d71df1315d6e439231e6780a262e9723a8ae711",
"00ba642e1131dacae1f1347ec1824a519bb... | 1.302504 |
pubchem:743085 | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 | 976b7e58783576487035f1ba4da17d38d02eeea0d749b414960022b86b039ffe | [
"CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1",
"CNCCCCOc1ccccc1Cc1ccccc1",
"COC(=O)c1ccccc1N",
"Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1",
"CCCCN(CCCC)C(=S)S",
"C=CCON=C(CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O",
"Cc1ccc(C(C)(C)O)cc1"
] | [
"a9cf31f505b6d54eccf03459d8dfd478104e00ae203150e86e68399d555d6246",
"4ffae2d9701edf20cbc0dc191fa70d5d6fbed5425659e3768415af0b0e116be1",
"26c52a96cfe834d940e4a5aa5d64811c39e8a7a7c4bb330402e68513aaf8db44",
"caefb483801cc9b3a8c1def9d6734c4e35a5a24113e57d71d76abee514ed283e",
"5dab96db4da166ae65618b2c5cc3c883821... | 1.302504 |
pubchem:743085 | Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1 | a54fbf7db26ddc092b03545b0f5f58f13d0abae88743a52c3b7063aa8356fe95 | [
"CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1",
"CNCCCCOc1ccccc1Cc1ccccc1",
"COC(=O)c1ccccc1N",
"Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1",
"CCCCN(CCCC)C(=S)S",
"C=CCON=C(CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O",
"Cc1ccc(C(C)(C)O)cc1"
] | [
"a9cf31f505b6d54eccf03459d8dfd478104e00ae203150e86e68399d555d6246",
"4ffae2d9701edf20cbc0dc191fa70d5d6fbed5425659e3768415af0b0e116be1",
"26c52a96cfe834d940e4a5aa5d64811c39e8a7a7c4bb330402e68513aaf8db44",
"caefb483801cc9b3a8c1def9d6734c4e35a5a24113e57d71d76abee514ed283e",
"5dab96db4da166ae65618b2c5cc3c883821... | 1.29917 |
pubchem:743085 | Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1 | a54fbf7db26ddc092b03545b0f5f58f13d0abae88743a52c3b7063aa8356fe95 | [
"C=CC(=O)OCCCl",
"O=S(=O)(O)CC(S)CS",
"CCCCCCC(CO)CCCC",
"CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1",
"O=c1[nH]nc(-c2ccc([N+](=O)[O-])o2)o1",
"CCCCOCCOC(C)=O",
"COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
] | [
"05ea1eb84a7c20282629b85666d66189f7f3f75dd4b15a5808dcd5fd92a94374",
"0d8a4b80851549deb8337380061585dea96e73f8f8a92c12ded79800cf09b336",
"fcf2d134d8397778f7b92556a20b2d8b77fe8de873f45ead3d1158f2a237ccd7",
"e7025d7e0f1bffe061c01463b8747034f396b757bcea5e16e9d2e16916d42cc4",
"44edf6e4691d7731c4adbf36b2376c23004... | 1.29917 |
pubchem:743085 | COc1c2occc2cc2ccc(=O)oc12 | b0ee9477e392ec9b11a2f22592bdb3baf54bd2215dc66dcee584f74c7bc258c7 | [
"C=CC(=O)OCCCl",
"O=S(=O)(O)CC(S)CS",
"CCCCCCC(CO)CCCC",
"CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1",
"O=c1[nH]nc(-c2ccc([N+](=O)[O-])o2)o1",
"CCCCOCCOC(C)=O",
"COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
] | [
"05ea1eb84a7c20282629b85666d66189f7f3f75dd4b15a5808dcd5fd92a94374",
"0d8a4b80851549deb8337380061585dea96e73f8f8a92c12ded79800cf09b336",
"fcf2d134d8397778f7b92556a20b2d8b77fe8de873f45ead3d1158f2a237ccd7",
"e7025d7e0f1bffe061c01463b8747034f396b757bcea5e16e9d2e16916d42cc4",
"44edf6e4691d7731c4adbf36b2376c23004... | 1.297501 |
pubchem:743085 | COc1c2occc2cc2ccc(=O)oc12 | b0ee9477e392ec9b11a2f22592bdb3baf54bd2215dc66dcee584f74c7bc258c7 | [
"C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2",
"Cc1cc(C)cc([N+](=O)[O-])c1",
"CCCCOCCOCCO",
"CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O",
"OC/C=C/CO",
"C=C(C)C(=O)OC(C)C",
"CCCCC=O"
] | [
"0e0a0da548f329312ae105a1b40f1f7e3caf5d03935f7333321a687b1878448b",
"3cd60f2c4734bcf7a67d0168f29c22ec8f56e0f8a050213a2115abf2aae17181",
"c895c4c4f979f5b675d40b0c978c092d14229079d2796d2c9925a2f9d4dce4a8",
"426cc39cd89204c89a38cb1f08500a1de1e169292d86941e72f9ece93721d521",
"a347a32fa2bcd9c304c33d6d84d97be1642... | 1.297501 |
pubchem:743085 | COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4 | f76db574f8f50320f8ea8b9ca19b93875e48a69141cf9735caf7d460d8c2afa0 | [
"C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2",
"Cc1cc(C)cc([N+](=O)[O-])c1",
"CCCCOCCOCCO",
"CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O",
"OC/C=C/CO",
"C=C(C)C(=O)OC(C)C",
"CCCCC=O"
] | [
"0e0a0da548f329312ae105a1b40f1f7e3caf5d03935f7333321a687b1878448b",
"3cd60f2c4734bcf7a67d0168f29c22ec8f56e0f8a050213a2115abf2aae17181",
"c895c4c4f979f5b675d40b0c978c092d14229079d2796d2c9925a2f9d4dce4a8",
"426cc39cd89204c89a38cb1f08500a1de1e169292d86941e72f9ece93721d521",
"a347a32fa2bcd9c304c33d6d84d97be1642... | 1.29649 |
pubchem:743085 | COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4 | f76db574f8f50320f8ea8b9ca19b93875e48a69141cf9735caf7d460d8c2afa0 | [
"Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O",
"CC(=O)Nc1ccc(C)cc1C",
"CNC(C)CC1CCCCC1",
"CC[Sn](Br)(CC)CC",
"CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C",
"CC(=O)OC1CN2CCC1CC2",
"CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\\C(=O)O"
] | [
"e4e35bb9f92f1a84b16c93ba42eca6313239d52bdf6c1aa9a6e866610e6a4b8e",
"ddace9cc97a30ce4607024ebb6edb700c4a88cc495d1382cfe5bc88981d9fea2",
"ec678363ab12288eaaadc374b47534ecde62065b95e2db71fdc293e9b85db587",
"34cc4a101da2616b1c0e096c8f7ef149567bc24b4c66d49a3dd6363673e1c762",
"195b589de26d738d6acf226996766129976... | 1.29649 |
pubchem:743085 | COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1 | ccd82f2763f2a9d31faf1cc3a69ed6a08fd47abe1c022920d89219a0ab09ab22 | [
"Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O",
"CC(=O)Nc1ccc(C)cc1C",
"CNC(C)CC1CCCCC1",
"CC[Sn](Br)(CC)CC",
"CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C",
"CC(=O)OC1CN2CCC1CC2",
"CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\\C(=O)O"
] | [
"e4e35bb9f92f1a84b16c93ba42eca6313239d52bdf6c1aa9a6e866610e6a4b8e",
"ddace9cc97a30ce4607024ebb6edb700c4a88cc495d1382cfe5bc88981d9fea2",
"ec678363ab12288eaaadc374b47534ecde62065b95e2db71fdc293e9b85db587",
"34cc4a101da2616b1c0e096c8f7ef149567bc24b4c66d49a3dd6363673e1c762",
"195b589de26d738d6acf226996766129976... | 1.296086 |
pubchem:743085 | COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1 | ccd82f2763f2a9d31faf1cc3a69ed6a08fd47abe1c022920d89219a0ab09ab22 | [
"CC(C)COC(=O)COc1ccc(Cl)cc1Cl",
"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
"CCCCN(CCO)CCO",
"COC(=O)C1=C(C)N=C(C)C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1",
"CSc1ccc(Cl)cc1",
"CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1",
"CCO"
] | [
"1cc6f26317f537ea4cfe4d225753811b248e52d4ad2101aeeca9ed36f1138882",
"6110f18f23bcb405f6f795c42d126e29a347eda6158d35c8bbc5cd9ca1037f65",
"539cbdc1843c13c27491bb9fd11b21568fd6de3ba08930d526728512e656a804",
"1f5a90e64273f40e7a1f00f778d54b1c5aa875db8253fd21cc4e3abaab2a9519",
"6d7e5e413f75a6192d688ccffcb28cfd5be... | 1.296086 |
pubchem:743085 | CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1 | a938193467b837947c1e0febff7f66bfe014410c812a3e1ca4851658293e3726 | [
"CC(C)COC(=O)COc1ccc(Cl)cc1Cl",
"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
"CCCCN(CCO)CCO",
"COC(=O)C1=C(C)N=C(C)C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1",
"CSc1ccc(Cl)cc1",
"CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1",
"CCO"
] | [
"1cc6f26317f537ea4cfe4d225753811b248e52d4ad2101aeeca9ed36f1138882",
"6110f18f23bcb405f6f795c42d126e29a347eda6158d35c8bbc5cd9ca1037f65",
"539cbdc1843c13c27491bb9fd11b21568fd6de3ba08930d526728512e656a804",
"1f5a90e64273f40e7a1f00f778d54b1c5aa875db8253fd21cc4e3abaab2a9519",
"6d7e5e413f75a6192d688ccffcb28cfd5be... | 1.295605 |
pubchem:743085 | CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1 | a938193467b837947c1e0febff7f66bfe014410c812a3e1ca4851658293e3726 | [
"C[C@H]1[C@@H](c2ccccc2)NC(=O)N1C",
"CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O",
"CCCN1CCCC(c2cccc(O)c2)C1",
"c1ccc(C2CO2)cc1",
"NC(=O)Nc1ccc(Cl)cc1",
"Cc1ccc(O)cc1C",
"O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O"
] | [
"2e3de56870dc8b9b87a47a91be21d07009c27330419b3f445c12a9b6b3b17a0d",
"0eda3a12addbab2fdbabe3f3ed2cffb76eceab705040835d1b3730e74703c632",
"f9ec790de6d3217931854e0c9398c6bfb36c279238b880ef482da209bc88bb7b",
"0026890506bc5d2564373c8a2879db5d29e92a6f4a0380e2579e1b29f8784017",
"1f3a1eb859a669cad21d3c97b19f9df4a31... | 1.295605 |
pubchem:743085 | Nc1ccc(-c2ccc(N)c(N)c2)cc1N | e17da0512fd91b8b39c724bbdb512c24050cacd120c1b5ef4470df665645ded0 | [
"C[C@H]1[C@@H](c2ccccc2)NC(=O)N1C",
"CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O",
"CCCN1CCCC(c2cccc(O)c2)C1",
"c1ccc(C2CO2)cc1",
"NC(=O)Nc1ccc(Cl)cc1",
"Cc1ccc(O)cc1C",
"O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O"
] | [
"2e3de56870dc8b9b87a47a91be21d07009c27330419b3f445c12a9b6b3b17a0d",
"0eda3a12addbab2fdbabe3f3ed2cffb76eceab705040835d1b3730e74703c632",
"f9ec790de6d3217931854e0c9398c6bfb36c279238b880ef482da209bc88bb7b",
"0026890506bc5d2564373c8a2879db5d29e92a6f4a0380e2579e1b29f8784017",
"1f3a1eb859a669cad21d3c97b19f9df4a31... | 1.293836 |
pubchem:743085 | Nc1ccc(-c2ccc(N)c(N)c2)cc1N | e17da0512fd91b8b39c724bbdb512c24050cacd120c1b5ef4470df665645ded0 | [
"CC(Cl)(Cl)C(=O)O",
"CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1",
"Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2",
"CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1",
"Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1",
"O=[N+]([O-])c1ccc(CCO)cc1",
"CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@... | [
"2284ab2d6683f1f6d0fd9343a65175ee3fee790ccf1c567b61fd0e0b11439817",
"68ad96e4152b33925dbbf298b7b747d410ab2725b375dc375e0c39be31062390",
"388618c9a135ffb7aa6e0c23b943afbda15a242284f6b0b74618ae8fe834a1b1",
"5b1e46d1d41e888601c704dcf7085de5c76eba4472c52c231d19abe2c12ab1f4",
"b1cf48a0299ac4daa04c1f2042485db59fa... | 1.293836 |
pubchem:743085 | Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 | 7dc99db37766ce4c3304a06a42d3cf34fe8844c7fc7e466229a520c825b9143f | [
"CC(Cl)(Cl)C(=O)O",
"CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1",
"Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2",
"CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1",
"Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1",
"O=[N+]([O-])c1ccc(CCO)cc1",
"CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@... | [
"2284ab2d6683f1f6d0fd9343a65175ee3fee790ccf1c567b61fd0e0b11439817",
"68ad96e4152b33925dbbf298b7b747d410ab2725b375dc375e0c39be31062390",
"388618c9a135ffb7aa6e0c23b943afbda15a242284f6b0b74618ae8fe834a1b1",
"5b1e46d1d41e888601c704dcf7085de5c76eba4472c52c231d19abe2c12ab1f4",
"b1cf48a0299ac4daa04c1f2042485db59fa... | 1.293761 |
pubchem:743085 | Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 | 7dc99db37766ce4c3304a06a42d3cf34fe8844c7fc7e466229a520c825b9143f | [
"CC(C)C(C)C",
"NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1",
"Cn1c(N)nc2[nH]cnc2c1=O",
"CCCC[N+](=O)[O-]",
"C/C=C(\\C)C(=O)OCCC(C)CCC=C(C)C",
"COP(C)(=O)OC",
"C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C"
] | [
"cf53188314d8db37f94c043f951d3c05be5f0be5991bac6a932c30f1548daba1",
"d90c7d340d8adf8f22021d141d3d7967ae2fa3eabaed2fe7befdf00e7f77d12e",
"6989ddaa81717c33b28566b905d5902e9e2b01cb18e551f37eb82bc8bff6069f",
"6cf1d0721ff0df4f92311223e76a3d316adac267e5e0bee00f24775a74cb5d24",
"29fab04d10b64f4641e93be48ba7b3e9d0c... | 1.293761 |
pubchem:743085 | C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O | c243b2eb5a6d7512158ddf42d48d861032e97928a3630280dcd6d600ca7c918d | [
"CC(C)C(C)C",
"NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1",
"Cn1c(N)nc2[nH]cnc2c1=O",
"CCCC[N+](=O)[O-]",
"C/C=C(\\C)C(=O)OCCC(C)CCC=C(C)C",
"COP(C)(=O)OC",
"C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C"
] | [
"cf53188314d8db37f94c043f951d3c05be5f0be5991bac6a932c30f1548daba1",
"d90c7d340d8adf8f22021d141d3d7967ae2fa3eabaed2fe7befdf00e7f77d12e",
"6989ddaa81717c33b28566b905d5902e9e2b01cb18e551f37eb82bc8bff6069f",
"6cf1d0721ff0df4f92311223e76a3d316adac267e5e0bee00f24775a74cb5d24",
"29fab04d10b64f4641e93be48ba7b3e9d0c... | 1.292502 |
pubchem:743085 | C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O | c243b2eb5a6d7512158ddf42d48d861032e97928a3630280dcd6d600ca7c918d | [
"NCC(O)CC(=O)O",
"CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C",
"Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl",
"CC(C)=CC(C)(C)C",
"O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1",
"O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1"
] | [
"ed6c5f0017ef26c6dbd0301de40f9c8f5b223cbd8e422e50e88eb541e36a3227",
"60a59d438da934f10ef15a58775bacf0cdbe0ccd548c2e11dac8492afbca5d8f",
"ed14a47e85b412fa077fb0b964a267d77efc5027542fd98217980f8f7fe90d47",
"8c282a6f6d74b3ff26d33d7d40bea94fc1ce710ea10a58f7fddb3f915e4e356b",
"15c82fd7a36b12685aa244d0a6b1e690bb1... | 1.292502 |
pubchem:743085 | CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 | 8f7a55da6f50be0d0745ac1d36c2f64a7d03de3ec68f4f459057e7d67b6cf95d | [
"NCC(O)CC(=O)O",
"CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C",
"Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl",
"CC(C)=CC(C)(C)C",
"O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1",
"O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1"
] | [
"ed6c5f0017ef26c6dbd0301de40f9c8f5b223cbd8e422e50e88eb541e36a3227",
"60a59d438da934f10ef15a58775bacf0cdbe0ccd548c2e11dac8492afbca5d8f",
"ed14a47e85b412fa077fb0b964a267d77efc5027542fd98217980f8f7fe90d47",
"8c282a6f6d74b3ff26d33d7d40bea94fc1ce710ea10a58f7fddb3f915e4e356b",
"15c82fd7a36b12685aa244d0a6b1e690bb1... | 1.292502 |
pubchem:743085 | CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 | 8f7a55da6f50be0d0745ac1d36c2f64a7d03de3ec68f4f459057e7d67b6cf95d | [
"CC(N=C(N=c1cc[nH]cc1)NC#N)C(C)(C)C",
"CC1(C)S[C@@H]2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O",
"CCCCCCCC[Si](OCC)(OCC)OCC",
"FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F",
"CCCC[N+]1(C)CCCC1",
"C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1",
"CC(C)=C1CC[C@@H](C)CC1=O"
] | [
"5bbbfd58b207957531dffc4664bcf38df02877e702258a68dfaf6a1e649bc55e",
"127ddf427a7a15f07b787a01b976690f2f8064a43afcdf193ab6eb5b5914f671",
"0c223fa2872f29623caad807c01a96d2fe5af8b9f70d4860a8d7290f9ecd1b5a",
"dd3d2c15cfcb95756b33ca640f64070d72d666a36f6e5bc2d5a73d0fbe983906",
"b7b148aa396126393ed813e2edf443f557b... | 1.292502 |
pubchem:743085 | CCCC[n+]1ccc(C)cc1 | bec7a43624727a0b342d75e6b1b6b5b030b29b604bab92def7b967adc2e28877 | [
"CC(N=C(N=c1cc[nH]cc1)NC#N)C(C)(C)C",
"CC1(C)S[C@@H]2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O",
"CCCCCCCC[Si](OCC)(OCC)OCC",
"FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F",
"CCCC[N+]1(C)CCCC1",
"C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1",
"CC(C)=C1CC[C@@H](C)CC1=O"
] | [
"5bbbfd58b207957531dffc4664bcf38df02877e702258a68dfaf6a1e649bc55e",
"127ddf427a7a15f07b787a01b976690f2f8064a43afcdf193ab6eb5b5914f671",
"0c223fa2872f29623caad807c01a96d2fe5af8b9f70d4860a8d7290f9ecd1b5a",
"dd3d2c15cfcb95756b33ca640f64070d72d666a36f6e5bc2d5a73d0fbe983906",
"b7b148aa396126393ed813e2edf443f557b... | 1.29192 |
pubchem:743085 | CCCC[n+]1ccc(C)cc1 | bec7a43624727a0b342d75e6b1b6b5b030b29b604bab92def7b967adc2e28877 | [
"OC[C@H](O)c1oc(O)c(O)c1O",
"CC1(C)CC(=O)CC(C)(C)N1",
"CCCCCCCCCCCCCCCC(=O)O",
"BrCCCCCBr",
"O=CN1CCOCC1",
"O=C(O)c1ccc(C(=O)O)cc1",
"N=C(N=C(N)NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1"
] | [
"f024b72dd7518ceced138b909be4b800ef8febdc7b19b72513c2b3451d600d01",
"c1e70822ca354564b0a7e83db970e948826621a6afbe1ea47286c95815e88e84",
"e2fda730cfbf8aa5937ae9e125e44576eb2944f1ebda7fc2b249a9b49df60764",
"e910a3bf6e7935c104485f8b98ffa405466816015b2980600ed74ebd21742650",
"4df6d51c6e2e9507364cdd133005ca5154a... | 1.29192 |
pubchem:743085 | Cc1cccc2c1cc1ccc3cccc4ccc2c1c34 | 7e21a6733c9061a6c869e149e48f3d6367d77ad1d502c531bc2bf227b04a89b7 | [
"OC[C@H](O)c1oc(O)c(O)c1O",
"CC1(C)CC(=O)CC(C)(C)N1",
"CCCCCCCCCCCCCCCC(=O)O",
"BrCCCCCBr",
"O=CN1CCOCC1",
"O=C(O)c1ccc(C(=O)O)cc1",
"N=C(N=C(N)NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1"
] | [
"f024b72dd7518ceced138b909be4b800ef8febdc7b19b72513c2b3451d600d01",
"c1e70822ca354564b0a7e83db970e948826621a6afbe1ea47286c95815e88e84",
"e2fda730cfbf8aa5937ae9e125e44576eb2944f1ebda7fc2b249a9b49df60764",
"e910a3bf6e7935c104485f8b98ffa405466816015b2980600ed74ebd21742650",
"4df6d51c6e2e9507364cdd133005ca5154a... | 1.291789 |
pubchem:743085 | Cc1cccc2c1cc1ccc3cccc4ccc2c1c34 | 7e21a6733c9061a6c869e149e48f3d6367d77ad1d502c531bc2bf227b04a89b7 | [
"O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1",
"NCCN",
"CC1CCC(CO)CC1",
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)O",
"CC1(C)S[C@@H]2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O"
] | [
"b9f100c74a0c46081d24cb1579bb273a46b465230f6764946b5ed18cf8389fa4",
"dcc73bf631f9be42113cee3ffcf0bb8889cf63dd94af75ebee2dd18d532966b2",
"73e31227ad4d7dbb518ab01619fae29ec1e563e12f91e28e0aa527f9a775ea8e",
"08a34c7c1a294387dcd430167ea4ce6bb73b11bfeddb34c39173cecb600bbcfc",
"76003f2212a5de6157ea8a8a92024a61a7b... | 1.291789 |
pubchem:743085 | O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 | 849cc39b0ac77a0ace18fbdbf61ad42608dfb3f540fbbb1c2e07846909340475 | [
"O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1",
"NCCN",
"CC1CCC(CO)CC1",
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)O",
"CC1(C)S[C@@H]2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O"
] | [
"b9f100c74a0c46081d24cb1579bb273a46b465230f6764946b5ed18cf8389fa4",
"dcc73bf631f9be42113cee3ffcf0bb8889cf63dd94af75ebee2dd18d532966b2",
"73e31227ad4d7dbb518ab01619fae29ec1e563e12f91e28e0aa527f9a775ea8e",
"08a34c7c1a294387dcd430167ea4ce6bb73b11bfeddb34c39173cecb600bbcfc",
"76003f2212a5de6157ea8a8a92024a61a7b... | 1.29043 |
pubchem:743085 | O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 | 849cc39b0ac77a0ace18fbdbf61ad42608dfb3f540fbbb1c2e07846909340475 | [
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"NC(CSSCC(N)C(=O)O)C(=O)O",
"O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
"Oc1ccc([Hg]Cl)cc1",
"Oc1ccccc1[Hg]Cl",
"CN(C)C(=S)S",
"CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1"
] | [
"2f39aebbdaac795d3333bd26ad5c7544520c435e507ae7dbc4f897713317edec",
"ef0da2b3ce7bc476358fca493bcb7c929eb673e9ed1926a1114e3c6ed694fe31",
"90f380b99d5d4419b4852a0009d684c7437b24e6d77442e0dac7ea7cd887a052",
"8363ab4444a5a34ca3c49d00f16d7cae17884ce0ce241b4dcd51553f9de88928",
"dd75f5362b6e56228c65ce978b6c478093b... | 1.29043 |
pubchem:743085 | CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O | f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9 | [
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"NC(CSSCC(N)C(=O)O)C(=O)O",
"O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
"Oc1ccc([Hg]Cl)cc1",
"Oc1ccccc1[Hg]Cl",
"CN(C)C(=S)S",
"CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1"
] | [
"2f39aebbdaac795d3333bd26ad5c7544520c435e507ae7dbc4f897713317edec",
"ef0da2b3ce7bc476358fca493bcb7c929eb673e9ed1926a1114e3c6ed694fe31",
"90f380b99d5d4419b4852a0009d684c7437b24e6d77442e0dac7ea7cd887a052",
"8363ab4444a5a34ca3c49d00f16d7cae17884ce0ce241b4dcd51553f9de88928",
"dd75f5362b6e56228c65ce978b6c478093b... | 1.28917 |
pubchem:743085 | CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O | f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9 | [
"CCCCCCCCCCCCCCCCn1cc[n+](C)c1",
"[Hg+]c1ccccc1",
"CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1",
"CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1",
"CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1",
"CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1",
"COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl"
] | [
"9eeb33ff8973aba6c865215ecd261c43da12e0c638429e04b767a1c4c6ff90ae",
"cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b",
"a9dcb804276ff418179335f1a66f5b6a00ba674c695194585147246d0dd6ff2e",
"7ac0b19da1fc9989b896bbeef9c71b430061d1d941f12e771d38ebd1657fb05b",
"3aa7b391169acd43fbf4e1321e9399e129e... | 1.28917 |
pubchem:743085 | Oc1c(Br)cc(Br)c2cccnc12 | 48f17b15b56055f1dfeffa0f50aee7743e2ae3f28c9fe01f9cbde62bc6460f23 | [
"CCCCCCCCCCCCCCCCn1cc[n+](C)c1",
"[Hg+]c1ccccc1",
"CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1",
"CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1",
"CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1",
"CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1",
"COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl"
] | [
"9eeb33ff8973aba6c865215ecd261c43da12e0c638429e04b767a1c4c6ff90ae",
"cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b",
"a9dcb804276ff418179335f1a66f5b6a00ba674c695194585147246d0dd6ff2e",
"7ac0b19da1fc9989b896bbeef9c71b430061d1d941f12e771d38ebd1657fb05b",
"3aa7b391169acd43fbf4e1321e9399e129e... | 1.28917 |
pubchem:743085 | Oc1c(Br)cc(Br)c2cccnc12 | 48f17b15b56055f1dfeffa0f50aee7743e2ae3f28c9fe01f9cbde62bc6460f23 | [
"C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
"On1ccccc1=S",
"Oc1cccc2cccnc12",
"O=[Se]=O",
"c1cc... | [
"e12135758f281c319b26a55dd95a0512b57983a3138cdea176bacc7f699b54e3",
"10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c",
"64ea0c1a0edd331ccac8b074f3c1703eab63512bec5f34e27a79dcf899bf954f",
"01ecdf92dc57daf649e96b3957c0f8d183ceaa6e03538e886c8a157db75de8fc",
"eea5f0862fc8c70baa2ad66e4509690ebb1... | 1.28917 |
pubchem:743085 | COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl | b8849aa35b78bc8a1eb49f7d90b2182f96fbe39b5f08c1b539659641c9967b2c | [
"C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
"On1ccccc1=S",
"Oc1cccc2cccnc12",
"O=[Se]=O",
"c1cc... | [
"e12135758f281c319b26a55dd95a0512b57983a3138cdea176bacc7f699b54e3",
"10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c",
"64ea0c1a0edd331ccac8b074f3c1703eab63512bec5f34e27a79dcf899bf954f",
"01ecdf92dc57daf649e96b3957c0f8d183ceaa6e03538e886c8a157db75de8fc",
"eea5f0862fc8c70baa2ad66e4509690ebb1... | 1.288791 |
pubchem:743085 | COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl | b8849aa35b78bc8a1eb49f7d90b2182f96fbe39b5f08c1b539659641c9967b2c | [
"CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC",
"CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2",
"CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12",
"C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1",
"c1ccccc1",
"O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1"
] | [
"a87bf7a6221b6ab108615862e1fe42ad064eb51f20c35573a3f9967cbdd5e0c9",
"3c6049bd7c6d770d4bcff1abdaee01a091f7aeae33b600cc5fd3b744f1ae0cd8",
"f4b12b8e4f27e5b6e49be7b3f8b49344dc7b4ba00660cb10f7712eafc7da9f2c",
"d9fdab810753d75789cf93ec8dfde800ae745bffb8e8df43ddd30ad316d4ca61",
"13cad05ca8f49c509e5b7be8c6766848434... | 1.288791 |
pubchem:743085 | Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N | 27082fe9e457f269de42a4137ded79ca40e56c08972dbe31d2c210f8ac74991d | [
"CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC",
"CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2",
"CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12",
"C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1",
"c1ccccc1",
"O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1"
] | [
"a87bf7a6221b6ab108615862e1fe42ad064eb51f20c35573a3f9967cbdd5e0c9",
"3c6049bd7c6d770d4bcff1abdaee01a091f7aeae33b600cc5fd3b744f1ae0cd8",
"f4b12b8e4f27e5b6e49be7b3f8b49344dc7b4ba00660cb10f7712eafc7da9f2c",
"d9fdab810753d75789cf93ec8dfde800ae745bffb8e8df43ddd30ad316d4ca61",
"13cad05ca8f49c509e5b7be8c6766848434... | 1.287392 |
pubchem:743085 | Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N | 27082fe9e457f269de42a4137ded79ca40e56c08972dbe31d2c210f8ac74991d | [
"COC(=O)[C@]12CCC(C)(C)C[C@H]1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2",
"CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1",
"CCCCC(CC)CN=C(N)N=C(N)NCCCCCCN=C(N)N=C(N)NCC(CC)CCCC",
"S=C(SSC(=S)N1CCCCC1)N1CCCCC1",
"C=CC(=O)OCC(C... | [
"c2620b221d74fe8d245a173446722ffa100af224f773d837fa4a475e4c469022",
"08d47a47ed663226d117f34f38a671b27fe01d752c049b55de33fa4c0ca6bf61",
"dffd9ccc814d5b57e7f091ac7c8712d8f71e9ccb3e51b0a395325e6122780e08",
"40e22faac5b548be53f400a9afb2abb966e479ba8b9065d81e6c9aaa9bf57b1f",
"43bc5da5610b7bc9d6fb3d95827c84adc27... | 1.287392 |
pubchem:743085 | CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 | f24d7be9b98a6d394c09728be38d79574e9d67c64a352272f17d2d0b3e0350e5 | [
"COC(=O)[C@]12CCC(C)(C)C[C@H]1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2",
"CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1",
"CCCCC(CC)CN=C(N)N=C(N)NCCCCCCN=C(N)N=C(N)NCC(CC)CCCC",
"S=C(SSC(=S)N1CCCCC1)N1CCCCC1",
"C=CC(=O)OCC(C... | [
"c2620b221d74fe8d245a173446722ffa100af224f773d837fa4a475e4c469022",
"08d47a47ed663226d117f34f38a671b27fe01d752c049b55de33fa4c0ca6bf61",
"dffd9ccc814d5b57e7f091ac7c8712d8f71e9ccb3e51b0a395325e6122780e08",
"40e22faac5b548be53f400a9afb2abb966e479ba8b9065d81e6c9aaa9bf57b1f",
"43bc5da5610b7bc9d6fb3d95827c84adc27... | 1.285835 |
pubchem:743085 | CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 | f24d7be9b98a6d394c09728be38d79574e9d67c64a352272f17d2d0b3e0350e5 | [
"C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C\\CC[C@@]1(C)O[C@@H]21",
"COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C",
"CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1",
"CCCCCCCCCCCCn1cc[n+](C)c1",
"OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1",
"CCCCCCCCCCCC[N+](C)(C)CCOc1ccc... | [
"8df9b0d4ca9ababe7d10b17880f25833522a7da156f849d144b62c00a47415f7",
"28991964f4ab175da7b3c3b2cfad44793e74bab53f3f8e80503656c0c92bb28e",
"883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f",
"ab52baeef953c54e49796098ac152545fdc6c1fa9a5526e61dbfc24a166b0285",
"25341ad37a34e5a930e7f61b3846528ad92... | 1.285835 |
pubchem:743085 | Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 | caa227bf8d0a8a8629b86970db1d664cbbe0a9e9ce16dd41e4a9668bdea15ec8 | [
"C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C\\CC[C@@]1(C)O[C@@H]21",
"COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C",
"CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1",
"CCCCCCCCCCCCn1cc[n+](C)c1",
"OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1",
"CCCCCCCCCCCC[N+](C)(C)CCOc1ccc... | [
"8df9b0d4ca9ababe7d10b17880f25833522a7da156f849d144b62c00a47415f7",
"28991964f4ab175da7b3c3b2cfad44793e74bab53f3f8e80503656c0c92bb28e",
"883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f",
"ab52baeef953c54e49796098ac152545fdc6c1fa9a5526e61dbfc24a166b0285",
"25341ad37a34e5a930e7f61b3846528ad92... | 1.285835 |
pubchem:743085 | Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 | caa227bf8d0a8a8629b86970db1d664cbbe0a9e9ce16dd41e4a9668bdea15ec8 | [
"O=C(CCl)C(Cl)Cl",
"CCCCCCCCCCCCCCn1cc[n+](C)c1",
"CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC",
"CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OC",
"CC(=O)NC(Cc1ccc(O)cc1)C(=O)O",
"O=S(=O)(O)c1ccc(Cl)cc1"
] | [
"fabb6881e76f8897085ec391a5bdefd1ca518abdae7d2027652bb83715391d00",
"57a4b2b2c34e85e47b0349d6a4d7ac1b79696f36c70b639ed9dd12dc4c19f02b",
"45c597abad2c019edbfa7c3d754c50b5d63e2404981fc84d2723a93ec4d90257",
"6a3a826c42973d264bfdae522d512cc7e3af8b98ba34e71e38adf101ebfca872",
"067506e3e503020d0f169b9a20c10063491... | 1.285835 |
pubchem:743085 | Oc1c(I)cc(Cl)c2cccnc12 | afb9184c6875164d53a68f15610b2d315e031e51a7c0afb614eb5238bc2814c2 | [
"O=C(CCl)C(Cl)Cl",
"CCCCCCCCCCCCCCn1cc[n+](C)c1",
"CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC",
"CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OC",
"CC(=O)NC(Cc1ccc(O)cc1)C(=O)O",
"O=S(=O)(O)c1ccc(Cl)cc1"
] | [
"fabb6881e76f8897085ec391a5bdefd1ca518abdae7d2027652bb83715391d00",
"57a4b2b2c34e85e47b0349d6a4d7ac1b79696f36c70b639ed9dd12dc4c19f02b",
"45c597abad2c019edbfa7c3d754c50b5d63e2404981fc84d2723a93ec4d90257",
"6a3a826c42973d264bfdae522d512cc7e3af8b98ba34e71e38adf101ebfca872",
"067506e3e503020d0f169b9a20c10063491... | 1.284169 |
pubchem:743085 | Oc1c(I)cc(Cl)c2cccnc12 | afb9184c6875164d53a68f15610b2d315e031e51a7c0afb614eb5238bc2814c2 | [
"CCCC(C)CC",
"CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1",
"CCOC(=O)c1ccccc1O",
"C=CC(=O)OCC(C)C",
"Oc1c(Cl)cccc1Cl",
"CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1",
"CCCCCCCCCc1ccc(O)cc1"
] | [
"8f7ef0467e270552ca4cd0b36c6d5ae9e73ff5a0cc621163822569cf8c3ea7c2",
"fa9e7e448478954ea54ddde85994926deb4ca4c878a55a5b431138c5738e03ad",
"5cf7e80d7368c4cba630173f8a5d9ea8fd89e78f6d6e75b91950978f8a1c4840",
"47781889d6a8742caecec142a19bd117da1052468f5c3de7463adcb8012ae9b1",
"232c83c93a0ac5b7f7bcb82dca8af7bd736... | 1.284169 |
pubchem:743085 | CCOc1ccc(N=Nc2ccc(N)cc2N)cc1 | 2adc6d1ebee1b302c6f1c946d8b072bf145199a106c0753f45cadd3886f47e3e | [
"CCCC(C)CC",
"CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1",
"CCOC(=O)c1ccccc1O",
"C=CC(=O)OCC(C)C",
"Oc1c(Cl)cccc1Cl",
"CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1",
"CCCCCCCCCc1ccc(O)cc1"
] | [
"8f7ef0467e270552ca4cd0b36c6d5ae9e73ff5a0cc621163822569cf8c3ea7c2",
"fa9e7e448478954ea54ddde85994926deb4ca4c878a55a5b431138c5738e03ad",
"5cf7e80d7368c4cba630173f8a5d9ea8fd89e78f6d6e75b91950978f8a1c4840",
"47781889d6a8742caecec142a19bd117da1052468f5c3de7463adcb8012ae9b1",
"232c83c93a0ac5b7f7bcb82dca8af7bd736... | 1.284169 |
pubchem:743085 | CCOc1ccc(N=Nc2ccc(N)cc2N)cc1 | 2adc6d1ebee1b302c6f1c946d8b072bf145199a106c0753f45cadd3886f47e3e | [
"N#CCc1ccccc1",
"CC(C)=CCCC(C)C=O",
"Cl[Hg]c1ccccc1",
"CCCCCCC1(C)CCC(=O)O1",
"Cc1ccc([N+](=O)[O-])c(N)c1",
"COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1",
"O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1"
] | [
"335aadd732e14bee82373c0a267490b0e37e4bee25086c96b56484e0d7466c8d",
"4457aabf9a1f3ef46befc5d890b3bc6453628d6d223d087be8a6694df7a8c059",
"2828c0300e234803e5a6b69931ed207aaa1eb25b19c7ab3caf305c6ab95db950",
"f818b0413114e1d9e3891017d37d632d627fac600a93777d1a3f1cc642330f0e",
"9b803d2dfc1a60cd24c35bd44bd37afe12d... | 1.284169 |
pubchem:743085 | COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1 | 186cb550e923db62e7e7b1b9e40f423439073a3e6a22c3a0fad9eae50caa7e73 | [
"N#CCc1ccccc1",
"CC(C)=CCCC(C)C=O",
"Cl[Hg]c1ccccc1",
"CCCCCCC1(C)CCC(=O)O1",
"Cc1ccc([N+](=O)[O-])c(N)c1",
"COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1",
"O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1"
] | [
"335aadd732e14bee82373c0a267490b0e37e4bee25086c96b56484e0d7466c8d",
"4457aabf9a1f3ef46befc5d890b3bc6453628d6d223d087be8a6694df7a8c059",
"2828c0300e234803e5a6b69931ed207aaa1eb25b19c7ab3caf305c6ab95db950",
"f818b0413114e1d9e3891017d37d632d627fac600a93777d1a3f1cc642330f0e",
"9b803d2dfc1a60cd24c35bd44bd37afe12d... | 1.284169 |
pubchem:743085 | COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1 | 186cb550e923db62e7e7b1b9e40f423439073a3e6a22c3a0fad9eae50caa7e73 | [
"CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1",
"CCCCn1cc[n+](C)c1",
"O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1",
"CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O",
"COP(=O)(OC)O/C(=C/Cl)c1cc(Cl)c(Cl)cc1Cl",
"CCCC1CCC(=O)CC1",
"C=CS(=O)(=O)O"
] | [
"2fb9d9d06051c8f7e866cfac58dd1199689f9691d3c2f0a2fd4f4e0979cd911a",
"895382b9647f182528cf641b44b1c6876a1e092be2338e7cb500312b78011236",
"34d2d82dbd66a5bb84c5721eff8bbe6facc21461cddefd09d1eb024a681c080f",
"c6783a47fe06e7a48e2745604b1c45d04fe10814c599fcaa09b0d232bdf482a3",
"583ebc6e28ca66e113feddbbc4b1270a875... | 1.284169 |
pubchem:743085 | Nc1ccc(N)c2ccccc12 | 7f93bcaa2f9fc39760a5f035c873aa6295a1899760d6343e5d5e90d6d87a7f70 | [
"CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1",
"CCCCn1cc[n+](C)c1",
"O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1",
"CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O",
"COP(=O)(OC)O/C(=C/Cl)c1cc(Cl)c(Cl)cc1Cl",
"CCCC1CCC(=O)CC1",
"C=CS(=O)(=O)O"
] | [
"2fb9d9d06051c8f7e866cfac58dd1199689f9691d3c2f0a2fd4f4e0979cd911a",
"895382b9647f182528cf641b44b1c6876a1e092be2338e7cb500312b78011236",
"34d2d82dbd66a5bb84c5721eff8bbe6facc21461cddefd09d1eb024a681c080f",
"c6783a47fe06e7a48e2745604b1c45d04fe10814c599fcaa09b0d232bdf482a3",
"583ebc6e28ca66e113feddbbc4b1270a875... | 1.283806 |
pubchem:743085 | Nc1ccc(N)c2ccccc12 | 7f93bcaa2f9fc39760a5f035c873aa6295a1899760d6343e5d5e90d6d87a7f70 | [
"CC(C)CC1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12",
"NCCOCCOCCN",
"O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12",
"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)C3=CC[C@@]21C",
"Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1",
"CCC1=NC(=O)C2CSSCC/C=C... | [
"e7635146e610b230254ef1fbf5fd61671a6fd53be3d78f47ec725a2b66b802d4",
"852217d9cf9c3ed33336048db686adc2fd5b1e5530f72b09149af1b4c23d2d67",
"3d2d5fd0faa8ff3a69d23f3dbd6f699761b6bbb5fe725bba8bded39db85db03e",
"c8ae0abd17b84be6d33f60134a89985ec34f37c9b4ddf6a9149051deff53be6b",
"0e5456216246a60cc9036eb3f7d2bfbc1c7... | 1.283806 |
pubchem:743085 | CC1COc2ccccc2N1 | 1a13837dec7e3e20bb488d8c1ca7abec1a93f12e7d06a94d1433066c4282e0a2 | [
"CC(C)CC1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12",
"NCCOCCOCCN",
"O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12",
"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)C3=CC[C@@]21C",
"Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1",
"CCC1=NC(=O)C2CSSCC/C=C... | [
"e7635146e610b230254ef1fbf5fd61671a6fd53be3d78f47ec725a2b66b802d4",
"852217d9cf9c3ed33336048db686adc2fd5b1e5530f72b09149af1b4c23d2d67",
"3d2d5fd0faa8ff3a69d23f3dbd6f699761b6bbb5fe725bba8bded39db85db03e",
"c8ae0abd17b84be6d33f60134a89985ec34f37c9b4ddf6a9149051deff53be6b",
"0e5456216246a60cc9036eb3f7d2bfbc1c7... | 1.283791 |
pubchem:743085 | CC1COc2ccccc2N1 | 1a13837dec7e3e20bb488d8c1ca7abec1a93f12e7d06a94d1433066c4282e0a2 | [
"O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1",
"Fc1ccccc1-c1ccccc1",
"CC(C)CCCCCCCCCCCCCCC(=O)O",
"CC(=O)OC(C)(C)Cc1ccccc1",
"CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C",
"NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O",
"CCNCCO"
] | [
"be49aad8fca43996cb3e9c9317f82da0ae67c3b7e39b8152ea043aa6ca61252d",
"87bd162088919811cafedd78b435a2468a1e7e34474b81eee972df733215e21d",
"e334325a88bc29acd2ae57108342b5b7ba6f176f0f869088fabae3bfef5ff188",
"1a4d54ddd833c0ba7cfa4abfb88e5997f2ff09115f5791545c8ca12695492ebf",
"2c0f357c17ada7fe3fbe54b3629ae5a9df4... | 1.283791 |
pubchem:743085 | CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1 | e3b70b4c3e756fa4e7b996a9a745cf4894c918e3ffeebd6507dfeb24f2d83ac4 | [
"O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1",
"Fc1ccccc1-c1ccccc1",
"CC(C)CCCCCCCCCCCCCCC(=O)O",
"CC(=O)OC(C)(C)Cc1ccccc1",
"CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C",
"NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O",
"CCNCCO"
] | [
"be49aad8fca43996cb3e9c9317f82da0ae67c3b7e39b8152ea043aa6ca61252d",
"87bd162088919811cafedd78b435a2468a1e7e34474b81eee972df733215e21d",
"e334325a88bc29acd2ae57108342b5b7ba6f176f0f869088fabae3bfef5ff188",
"1a4d54ddd833c0ba7cfa4abfb88e5997f2ff09115f5791545c8ca12695492ebf",
"2c0f357c17ada7fe3fbe54b3629ae5a9df4... | 1.283155 |
pubchem:743085 | CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1 | e3b70b4c3e756fa4e7b996a9a745cf4894c918e3ffeebd6507dfeb24f2d83ac4 | [
"C=CCn1cc[n+](C)c1",
"N#C/C=C/C#N",
"CC(=O)OC(C)=O",
"Nc1ccn(C2CO[C@H](CO)O2)c(=O)n1",
"C=CC(C)=CCC=C(C)C",
"CP(=O)(O)OCCC[Si](O)(O)O",
"O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1"
] | [
"7af7a992bcfe916ee3cc81d1181015117024c8ed67df1aa5a66c35e27fd27dca",
"f78be9aae4aff603a4ea6e812e18283156c15abcd5456d03f941b2d22b1e4ede",
"b497de807147abcc666016f730ea5a911a514dcbed6602ad548a9b92d012f4cc",
"01a56359ec816cda843289550400d6521fc86b1a4b9fc3465a10c25bf2048862",
"734c0e16540bc7a68a2137749cf3bfdb45a... | 1.283155 |
pubchem:743085 | Cn1c(O)c(N=NC(N)=S)c2ccccc21 | 2cba9da80b3d26121bcb53f33d621619925398898473372fc079ec9a781dccfa | [
"C=CCn1cc[n+](C)c1",
"N#C/C=C/C#N",
"CC(=O)OC(C)=O",
"Nc1ccn(C2CO[C@H](CO)O2)c(=O)n1",
"C=CC(C)=CCC=C(C)C",
"CP(=O)(O)OCCC[Si](O)(O)O",
"O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1"
] | [
"7af7a992bcfe916ee3cc81d1181015117024c8ed67df1aa5a66c35e27fd27dca",
"f78be9aae4aff603a4ea6e812e18283156c15abcd5456d03f941b2d22b1e4ede",
"b497de807147abcc666016f730ea5a911a514dcbed6602ad548a9b92d012f4cc",
"01a56359ec816cda843289550400d6521fc86b1a4b9fc3465a10c25bf2048862",
"734c0e16540bc7a68a2137749cf3bfdb45a... | 1.282502 |
pubchem:743085 | Cn1c(O)c(N=NC(N)=S)c2ccccc21 | 2cba9da80b3d26121bcb53f33d621619925398898473372fc079ec9a781dccfa | [
"CCN(CC)C(=O)N1CCN(C)CC1",
"CCCCOC(=O)C(C)CC",
"C#CC(C)(C)O",
"CC(C)(O)C(=O)O",
"CCCCCCCC(=O)OCC(O)CO",
"CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C",
"Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C(C(=O)O)C(C)(C)S[C@H]12"
] | [
"6a4070d471c6235b19ee0fddd197704e0e8e5574eddef45e86695f3f9efee413",
"f62c66309fccad2d133daaa79b4f01c11f07dc8b0cfde4f372ea2666cdc463bc",
"5338689979c00f97182039ebb4ceaa84bde2b99e5ae65707f118ae6c69899b35",
"f2fa28551043e655ab3964a343b777c429ea8530214655d1cce4f815481873d2",
"7a984a63405d44eb9f74fe7cb7c72294023... | 1.282502 |
pubchem:743085 | c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 | 2e1055d9f301c41b0b7295a99160e2a0d67d5d46f6935824ef68b2454ab59841 | [
"CCN(CC)C(=O)N1CCN(C)CC1",
"CCCCOC(=O)C(C)CC",
"C#CC(C)(C)O",
"CC(C)(O)C(=O)O",
"CCCCCCCC(=O)OCC(O)CO",
"CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C",
"Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C(C(=O)O)C(C)(C)S[C@H]12"
] | [
"6a4070d471c6235b19ee0fddd197704e0e8e5574eddef45e86695f3f9efee413",
"f62c66309fccad2d133daaa79b4f01c11f07dc8b0cfde4f372ea2666cdc463bc",
"5338689979c00f97182039ebb4ceaa84bde2b99e5ae65707f118ae6c69899b35",
"f2fa28551043e655ab3964a343b777c429ea8530214655d1cce4f815481873d2",
"7a984a63405d44eb9f74fe7cb7c72294023... | 1.282502 |
pubchem:743085 | c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 | 2e1055d9f301c41b0b7295a99160e2a0d67d5d46f6935824ef68b2454ab59841 | [
"CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O",
"Cc1cccc(Br)c1",
"COC(=O)c1ccccc1C",
"CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1",
"O=C1C=CC(=O)C=C1",
"CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl",
"COc1cc(CC(C)N)cc2c1OCO2"
] | [
"f846be0ea5f3f270a98f29c9873c0879e3c10ac2ca7b9cb1d85cd259461dec8f",
"8ad60727aecdbfeb1afad3575e00f68b222122d009dac2a1b1d8d78d5d832c9d",
"41c70ae4399dcadc7d0f9f83b99249554f4f27ed55f93049f37e5b58318789bb",
"b1107da5e3fbe344d7b2d3885d276ed5453c71e602ff419b24026cfd2ef735dc",
"8cdfcd7b604185b8463fbc2dc7e1bad8284... | 1.282502 |
pubchem:743085 | C=c1cc(C)[nH]c1=Cc1c(O)[nH]c2ccccc12 | c6151b37b859aff16c8dcaed8ccb5a7f71c1367b514ef1571b039c0bc224eb3b | [
"CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O",
"Cc1cccc(Br)c1",
"COC(=O)c1ccccc1C",
"CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1",
"O=C1C=CC(=O)C=C1",
"CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl",
"COc1cc(CC(C)N)cc2c1OCO2"
] | [
"f846be0ea5f3f270a98f29c9873c0879e3c10ac2ca7b9cb1d85cd259461dec8f",
"8ad60727aecdbfeb1afad3575e00f68b222122d009dac2a1b1d8d78d5d832c9d",
"41c70ae4399dcadc7d0f9f83b99249554f4f27ed55f93049f37e5b58318789bb",
"b1107da5e3fbe344d7b2d3885d276ed5453c71e602ff419b24026cfd2ef735dc",
"8cdfcd7b604185b8463fbc2dc7e1bad8284... | 1.282502 |
pubchem:743085 | C=c1cc(C)[nH]c1=Cc1c(O)[nH]c2ccccc12 | c6151b37b859aff16c8dcaed8ccb5a7f71c1367b514ef1571b039c0bc224eb3b | [
"CCC(OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1",
"NC(=O)N1c2ccccc2CC(=O)c2ccccc21",
"NCCCC(O)(P(=O)(O)O)P(=O)(O)O",
"CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1",
"CNCCCCOc1ccccc1Cc1ccccc1",
"COC(=O)c1ccccc1N",
"Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1"
] | [
"00ba642e1131dacae1f1347ec1824a519bbddc24155d4360d5a056d1b720e6c0",
"0395cc5436faeb3886e95e6844b41cf37e0db22b825a2a32526e8611dc9fffe2",
"eb967d85adbb6e5160031dae798cc5785f570dad478c505124b669ebfb132b1b",
"a9cf31f505b6d54eccf03459d8dfd478104e00ae203150e86e68399d555d6246",
"4ffae2d9701edf20cbc0dc191fa70d5d6fb... | 1.282502 |
pubchem:743085 | Cc1ccc(N=C=O)cc1N=C=O | f0b33f48e991838d882354f19a1ba0b0d1c8bd7088761b2b9b809124d6c7940c | [
"CCC(OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1",
"NC(=O)N1c2ccccc2CC(=O)c2ccccc21",
"NCCCC(O)(P(=O)(O)O)P(=O)(O)O",
"CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1",
"CNCCCCOc1ccccc1Cc1ccccc1",
"COC(=O)c1ccccc1N",
"Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1"
] | [
"00ba642e1131dacae1f1347ec1824a519bbddc24155d4360d5a056d1b720e6c0",
"0395cc5436faeb3886e95e6844b41cf37e0db22b825a2a32526e8611dc9fffe2",
"eb967d85adbb6e5160031dae798cc5785f570dad478c505124b669ebfb132b1b",
"a9cf31f505b6d54eccf03459d8dfd478104e00ae203150e86e68399d555d6246",
"4ffae2d9701edf20cbc0dc191fa70d5d6fb... | 1.282168 |
pubchem:743085 | Cc1ccc(N=C=O)cc1N=C=O | f0b33f48e991838d882354f19a1ba0b0d1c8bd7088761b2b9b809124d6c7940c | [
"CCCCN(CCCC)C(=S)S",
"C=CCON=C(CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O",
"Cc1ccc(C(C)(C)O)cc1",
"C=CC(=O)OCCCl",
"O=S(=O)(O)CC(S)CS",
"CCCCCCC(CO)CCCC",
"CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1"
] | [
"5dab96db4da166ae65618b2c5cc3c88382138126d006ad611f05952fba3209d0",
"0e15e24d5e2c3b34bb4d043e9bf382fc71578f1460f5cb1a2670c9d48d6ce1b3",
"9ef7f1a4d22c6f86a6dc0e9bc4173cec9da9477a060ae8bf3c8365e248809983",
"05ea1eb84a7c20282629b85666d66189f7f3f75dd4b15a5808dcd5fd92a94374",
"0d8a4b80851549deb8337380061585dea96... | 1.282168 |
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