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:743063 | CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | fa5a29723de86c001b8410f6a03a585b8cc0a913890bec172aeb6af9d9f5f2f7 | [
"O=[N+]([O-])C(Cl)(Cl)Cl",
"CNCC(O)c1ccc(O)cc1",
"CN1[C@@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2",
"O=C(O)CCC/C=C\\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O",
"CCCCN=C=O",
"CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl",
"CC(C)(S)C(N)C(=O)O"
] | [
"75995bc6a699744992214e07f4ef91c19f25fcdeffb1f74f2f200fa57831bdd0",
"91acfd093444cbd6a4610d76de00ccabb0814f9e0dc172d458ff4d372702b122",
"1049fd86ae0b932b64b8c1cc5986d10962321754bf9ccee05204c10f97c9aa96",
"a78b2ce255ea44d48ca026a30f14286c937bb8153b2961b1f9160f80537d498e",
"d3c3022298f0a342c122173f4886b85f792... | 1.304045 |
pubchem:743063 | CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | fa5a29723de86c001b8410f6a03a585b8cc0a913890bec172aeb6af9d9f5f2f7 | [
"c1ccc2ccccc2c1",
"CCCCNc1ccccc1",
"NCCN",
"CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl",
"C=C(C)[C@@H]1CC=C(C)CC1",
"CC(C)C1CCC(O)CC1",
"CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1"
] | [
"a896d495b04a450b732a5bf6a5896266647c948af5d97014906f7afe145b9022",
"e379644c641a0e7c794b870c522471a8c7a8991eab092083ee3d507d9c2f37ee",
"dcc73bf631f9be42113cee3ffcf0bb8889cf63dd94af75ebee2dd18d532966b2",
"3c5c14a308bd38653cb54364d266b3d4bff2fa10e4ba2455b1b9694d4b867d23",
"f5deacbf33358055ac6755aa164dce7df09... | 1.304045 |
pubchem:743063 | CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | f7fa86b43cc66ccffb88316059660c2abe2b627fddea7bb2d317597c8903c98c | [
"c1ccc2ccccc2c1",
"CCCCNc1ccccc1",
"NCCN",
"CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl",
"C=C(C)[C@@H]1CC=C(C)CC1",
"CC(C)C1CCC(O)CC1",
"CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1"
] | [
"a896d495b04a450b732a5bf6a5896266647c948af5d97014906f7afe145b9022",
"e379644c641a0e7c794b870c522471a8c7a8991eab092083ee3d507d9c2f37ee",
"dcc73bf631f9be42113cee3ffcf0bb8889cf63dd94af75ebee2dd18d532966b2",
"3c5c14a308bd38653cb54364d266b3d4bff2fa10e4ba2455b1b9694d4b867d23",
"f5deacbf33358055ac6755aa164dce7df09... | 1.304045 |
pubchem:743063 | CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | f7fa86b43cc66ccffb88316059660c2abe2b627fddea7bb2d317597c8903c98c | [
"NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
"CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1",
"CCCCCOC(=O)CCC",
"CCCC(=O)O",
"C=Cc1cccc(C)c1",
"CNC(=O)OCc1cccc(COC(=O)NC)n1",
"CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl"
] | [
"ffef55c55a8b82ffbe632e119f5ff455c3a80b5b4381a3ebce2670f898ca101a",
"165109c47745ff492051ef69ea52efc96a43452a5be0ac29a2f068fc84fd7493",
"0d3a4f55206c64a0679e464f3794c90a51c3f892f09ac0607c6a4f4b861f9323",
"c29085349d6e36407ff7a621ba65e8b3392c805b7eaec9580535445aaa3af064",
"02dfbeb0570c184de677e0ff834c1e0ecd0... | 1.304045 |
pubchem:743063 | CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 | 990ec687284f7c7df22bd943d79752f52df6c4bf00f2342f4c54b911a8825676 | [
"NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
"CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1",
"CCCCCOC(=O)CCC",
"CCCC(=O)O",
"C=Cc1cccc(C)c1",
"CNC(=O)OCc1cccc(COC(=O)NC)n1",
"CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl"
] | [
"ffef55c55a8b82ffbe632e119f5ff455c3a80b5b4381a3ebce2670f898ca101a",
"165109c47745ff492051ef69ea52efc96a43452a5be0ac29a2f068fc84fd7493",
"0d3a4f55206c64a0679e464f3794c90a51c3f892f09ac0607c6a4f4b861f9323",
"c29085349d6e36407ff7a621ba65e8b3392c805b7eaec9580535445aaa3af064",
"02dfbeb0570c184de677e0ff834c1e0ecd0... | 1.303033 |
pubchem:743063 | CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 | 990ec687284f7c7df22bd943d79752f52df6c4bf00f2342f4c54b911a8825676 | [
"CC1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]21",
"Cc1ccc2ccccc2n1",
"O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O",
"CCCCCCCCCCCCCCCCCl",
"Cc1cccc(C(=O)O)c1[N+](=O)[O-]",
"[O-][S+](CC(O)=NO)C(c1ccccc1)c1ccccc1",
"O=C(O)c1ccccc1C(=O)O"
] | [
"79b497d4cb2d38d32e31ab65a83e61fac7eed035d62b7c5be5457cb5d967e72d",
"b880f05e953ae2b6b31fe7fcfe5634e067f69f72df967ffb9cb24ed5db50e334",
"f11819fab3e5818f62e6aa18d390a7bf46b7b22ba001457b15b7ba9de4f5568f",
"d053f17a422370b67718b57e822d8b7ce656618a349f32ae4808dba69b1255a0",
"40f39f1e0f0ae3058aae7827865c538e438... | 1.303033 |
pubchem:743063 | COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)C32)OCO4)cc(OC)c1O | d43fc7c22b84425f04e9e4c66e204b4415b61bb91aef3c890157aa44822a9b92 | [
"CC1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]21",
"Cc1ccc2ccccc2n1",
"O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O",
"CCCCCCCCCCCCCCCCCl",
"Cc1cccc(C(=O)O)c1[N+](=O)[O-]",
"[O-][S+](CC(O)=NO)C(c1ccccc1)c1ccccc1",
"O=C(O)c1ccccc1C(=O)O"
] | [
"79b497d4cb2d38d32e31ab65a83e61fac7eed035d62b7c5be5457cb5d967e72d",
"b880f05e953ae2b6b31fe7fcfe5634e067f69f72df967ffb9cb24ed5db50e334",
"f11819fab3e5818f62e6aa18d390a7bf46b7b22ba001457b15b7ba9de4f5568f",
"d053f17a422370b67718b57e822d8b7ce656618a349f32ae4808dba69b1255a0",
"40f39f1e0f0ae3058aae7827865c538e438... | 1.302378 |
pubchem:743063 | COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)C32)OCO4)cc(OC)c1O | d43fc7c22b84425f04e9e4c66e204b4415b61bb91aef3c890157aa44822a9b92 | [
"CC(=O)C1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
"OC(CN1CCCCC1)c1cc(-c2ccccc2)on1",
"C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1",
"CCCCCCCCCCO",
"CCCOC(=O)CC",
"O=C(Nc1ccc(O)cc1)c1ccccc1O",
"CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1"
] | [
"ec32e8c66650bbd96ccc5b8c33b9c1d9782ba874732eb71d751b573496c1b2f6",
"06c136c30f8a4c4b59eb55d013fd4559b10de35d5e2be887e07e60ac74c64247",
"5d3e1a462960cc7ecf06d96e599304631d9e2bb9403c3cacca3359cfc02c1d17",
"2c0c08c87880ba6f50a4ce61efdd84d9287bea59714deea633c033f600b6c082",
"181cd6b53ca4ca27551b1d7f0436e0cdc71... | 1.302378 |
pubchem:743063 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"CC(=O)C1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
"OC(CN1CCCCC1)c1cc(-c2ccccc2)on1",
"C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1",
"CCCCCCCCCCO",
"CCCOC(=O)CC",
"O=C(Nc1ccc(O)cc1)c1ccccc1O",
"CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1"
] | [
"ec32e8c66650bbd96ccc5b8c33b9c1d9782ba874732eb71d751b573496c1b2f6",
"06c136c30f8a4c4b59eb55d013fd4559b10de35d5e2be887e07e60ac74c64247",
"5d3e1a462960cc7ecf06d96e599304631d9e2bb9403c3cacca3359cfc02c1d17",
"2c0c08c87880ba6f50a4ce61efdd84d9287bea59714deea633c033f600b6c082",
"181cd6b53ca4ca27551b1d7f0436e0cdc71... | 1.301239 |
pubchem:743063 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"CCCCCOC(=O)CCCC",
"C1CCC2(CCCCO2)OC1",
"CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2",
"CN(C)c1ccncc1",
"C=C(C)C(=O)NCCCN(C)C",
"CN(C)CC/C=C1\\c2ccccc2COc2ccccc21",
"NCCOCCOCCN"
] | [
"e8b98bcee3111257f7ed2b3867806f52dd4c9aa73581ad985f54c025cbd4f7ac",
"706ebf3b5654dda00a56bcc66950934e38960e74f830b7540b2668cd5acb08c5",
"bafba6d689a049a2b49360a76c26d9ab36ce47260f20032e2559279c9d290403",
"0ac602b352d94ca2f93b3bcd537c5fb246bfa89279f382dd04d86406557baa7c",
"b05331e03c94173c89748c20511f2a77841... | 1.301239 |
pubchem:743063 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 | 495e5faab1970a3fe56014a600eb8929e922b6504ad0486bc356e0c035ad1581 | [
"CCCCCOC(=O)CCCC",
"C1CCC2(CCCCO2)OC1",
"CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2",
"CN(C)c1ccncc1",
"C=C(C)C(=O)NCCCN(C)C",
"CN(C)CC/C=C1\\c2ccccc2COc2ccccc21",
"NCCOCCOCCN"
] | [
"e8b98bcee3111257f7ed2b3867806f52dd4c9aa73581ad985f54c025cbd4f7ac",
"706ebf3b5654dda00a56bcc66950934e38960e74f830b7540b2668cd5acb08c5",
"bafba6d689a049a2b49360a76c26d9ab36ce47260f20032e2559279c9d290403",
"0ac602b352d94ca2f93b3bcd537c5fb246bfa89279f382dd04d86406557baa7c",
"b05331e03c94173c89748c20511f2a77841... | 1.30117 |
pubchem:743063 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 | 495e5faab1970a3fe56014a600eb8929e922b6504ad0486bc356e0c035ad1581 | [
"CC1=C2N=C(C=C3N=C(C(C)=C4NC(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)OC4C(CO)OC(n5cnc6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O",
"CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1",
"Cc1ncc[nH]1",
"O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1",
"Nc1c(CC(=O)O)cccc1C(=O)c1ccc... | [
"095f7c1c44fc890843221e7dcbc151679b82c478b21f1fb5ee56e7a8ec2a9abb",
"707ca5e263e5b55901120519ff2099e013ee648241358011810b8bea49796772",
"c69dec033446b4d0c2a4edc60230a5bfc7b9ccbb78ba871aa870c49a3a1fad4d",
"dee318892afbb6aa6dcd11fa1580369b335f0384aa68b31d878b9034655334b0",
"0b5b1bcb79b830426caea3f5bd1dead5bb6... | 1.30117 |
pubchem:743063 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O | 308ce6f879fca9df45398b4807a395f2310d4f4da6ff2d28c1bbfd33cf3f514b | [
"CC1=C2N=C(C=C3N=C(C(C)=C4NC(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)OC4C(CO)OC(n5cnc6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O",
"CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1",
"Cc1ncc[nH]1",
"O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1",
"Nc1c(CC(=O)O)cccc1C(=O)c1ccc... | [
"095f7c1c44fc890843221e7dcbc151679b82c478b21f1fb5ee56e7a8ec2a9abb",
"707ca5e263e5b55901120519ff2099e013ee648241358011810b8bea49796772",
"c69dec033446b4d0c2a4edc60230a5bfc7b9ccbb78ba871aa870c49a3a1fad4d",
"dee318892afbb6aa6dcd11fa1580369b335f0384aa68b31d878b9034655334b0",
"0b5b1bcb79b830426caea3f5bd1dead5bb6... | 1.300646 |
pubchem:743063 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O | 308ce6f879fca9df45398b4807a395f2310d4f4da6ff2d28c1bbfd33cf3f514b | [
"CN(C)N",
"CCCCNc1ccc(C(=O)OCCN(C)C)cc1",
"O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2",
"COC(/C=C(\\C)CCC=C(C)C)OC",
"O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2",
"C/C=C(\\C)C#N",
"CNC(=O)/C=C(\\C)OP(=O)(OC)OC"
] | [
"06e45383ad9ddb1532a73e73f7c0af367cd89279da9e1729b58e60be53a70e12",
"e9d1635b02ca7c48482f5127bcb276eed3e4d528dbcb79262d8cabe8f9013828",
"9616dceee5373672c04c217cffc0a39451c1060257b9119bae4349a093cf02bd",
"152af172d5b4e98ddffdb467f5132970e74d7c4c4459554fa9baa887f6dcc536",
"51d53b5ed57692b3491e19eea1c37dd5e4d... | 1.300646 |
pubchem:743063 | CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1 | cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be | [
"CN(C)N",
"CCCCNc1ccc(C(=O)OCCN(C)C)cc1",
"O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2",
"COC(/C=C(\\C)CCC=C(C)C)OC",
"O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2",
"C/C=C(\\C)C#N",
"CNC(=O)/C=C(\\C)OP(=O)(OC)OC"
] | [
"06e45383ad9ddb1532a73e73f7c0af367cd89279da9e1729b58e60be53a70e12",
"e9d1635b02ca7c48482f5127bcb276eed3e4d528dbcb79262d8cabe8f9013828",
"9616dceee5373672c04c217cffc0a39451c1060257b9119bae4349a093cf02bd",
"152af172d5b4e98ddffdb467f5132970e74d7c4c4459554fa9baa887f6dcc536",
"51d53b5ed57692b3491e19eea1c37dd5e4d... | 1.299045 |
pubchem:743063 | CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1 | cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be | [
"CCCN[C@H]1CCc2nc(N)sc2C1",
"CCCCCCCCCCCCCCCCCCOCC(O)CO",
"CC(C)(C)NCC(O)c1ccccc1Cl",
"CCCCN(CCO)CCO",
"CN(N=O)c1ccc([N+](=O)[O-])cc1",
"CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C",
"CC(=O)C(=O)O"
] | [
"995caa997d48c8dffac290fe62932a315ebc64030ec288962b284b4491c944d5",
"962877a008092020cfc515e45e512ef658ffccb93fe4a656fe718af26337ecd2",
"ce5fe49a4cb19a65477ff6583a569179e09e2f14613e267955b76e94c447270a",
"539cbdc1843c13c27491bb9fd11b21568fd6de3ba08930d526728512e656a804",
"274b26f42f877c8b6b0ebf7b975b4ef0824... | 1.299045 |
pubchem:743063 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 4ede5455a7ce07630f06bc3aa56a4d757ea8f9f29585073a32d016735d961543 | [
"CCCN[C@H]1CCc2nc(N)sc2C1",
"CCCCCCCCCCCCCCCCCCOCC(O)CO",
"CC(C)(C)NCC(O)c1ccccc1Cl",
"CCCCN(CCO)CCO",
"CN(N=O)c1ccc([N+](=O)[O-])cc1",
"CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C",
"CC(=O)C(=O)O"
] | [
"995caa997d48c8dffac290fe62932a315ebc64030ec288962b284b4491c944d5",
"962877a008092020cfc515e45e512ef658ffccb93fe4a656fe718af26337ecd2",
"ce5fe49a4cb19a65477ff6583a569179e09e2f14613e267955b76e94c447270a",
"539cbdc1843c13c27491bb9fd11b21568fd6de3ba08930d526728512e656a804",
"274b26f42f877c8b6b0ebf7b975b4ef0824... | 1.29867 |
pubchem:743063 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 4ede5455a7ce07630f06bc3aa56a4d757ea8f9f29585073a32d016735d961543 | [
"CC(C)c1cccc(O)c1",
"C1CNCCN1",
"CNC1(c2ccccc2Cl)CCCCC1=O",
"CCCC(=O)c1cc(O)c(O)cc1O",
"CC(=O)O",
"CC[C@H](C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCC(=O)N1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O",
"Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O"
] | [
"591539e115a9311d16410ea32ca59b332aead5862166a791271c73852083810f",
"dcbee0ce71a0a74f58734832a3ac6f70aaf67f6ecc73294d85b4fccd1d324e29",
"e00d9f33df0e463ea39c5ccec9f85e0f1785bd2f96e4a467e21fb0b82d333adf",
"d3f0dfda002b80f7fb38e1256f6a604d30a9484201765bb2159ed461f558440a",
"b00014bedbaba3c96c5a7a9a3e5b442e486... | 1.29867 |
pubchem:743083 | Cc1ccc(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]3C)c1=N2 | 1826912373f718c2f013b5df7c6d7b7cf6d7b59e26902733c2eb065967a7891d | [
"O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1",
"Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O",
"CC12CC3CC(C)(C1)CC(N)(C3)C2",
"C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132",
"CCN(CC)c1ccc2c(C)cc(=O)o... | [
"c3e363d55fc00e2b7080b621ef13d0e45b02aa9589fb5ee6a368400bd52095fa",
"401b7b690baef1e0f76b8b1b2064ecd34d08a2823fe8d87122ca5ca66c8b7ef4",
"6380b61a8019ed755bed28744899fba59ab69f8d105d0a6e6ed23cf932bce024",
"0afd1a68ae2979847f2fe8c6289b56d5ae3344b3dccb36d840cdc4248a6c7dfa",
"ead4067c73fe5925aaf8c8baadc1b8277bb... | 1.375652 |
pubchem:743083 | Cc1ccc(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]3C)c1=N2 | 1826912373f718c2f013b5df7c6d7b7cf6d7b59e26902733c2eb065967a7891d | [
"CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5O[C@]54[C@]2(C)C(=O)C[C@@H]13",
"c1ccc2sc(SN3CCOCC3)nc2c1",
"Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CO)C3)c2n1",
"Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1",
"CCOC(=O)O[C@]1(C... | [
"5b4617438e35e35275547f99b7846a353ddcebd24a37c6dc30715f437f0671b9",
"9a1f69dfdbf6061382bba4b91eb26792a8579597ca54bf88c8822e87753842a3",
"06a2fbc4d175696edf5d15217bf9e5028a4b3df3726b2969efd4f2b963ff647e",
"18dbe6002d7827094a03fb410c122034992908d26f2aa64adad49821027a357a",
"802572c28f3f218941a80eb9bfe80165be4... | 1.375652 |
pubchem:743083 | O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 8a1561fbc50cfbcb3a3defd21d082baf9e707f5edaefd4ab03598f3f804705c2 | [
"CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5O[C@]54[C@]2(C)C(=O)C[C@@H]13",
"c1ccc2sc(SN3CCOCC3)nc2c1",
"Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CO)C3)c2n1",
"Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1",
"CCOC(=O)O[C@]1(C... | [
"5b4617438e35e35275547f99b7846a353ddcebd24a37c6dc30715f437f0671b9",
"9a1f69dfdbf6061382bba4b91eb26792a8579597ca54bf88c8822e87753842a3",
"06a2fbc4d175696edf5d15217bf9e5028a4b3df3726b2969efd4f2b963ff647e",
"18dbe6002d7827094a03fb410c122034992908d26f2aa64adad49821027a357a",
"802572c28f3f218941a80eb9bfe80165be4... | 1.363631 |
pubchem:743083 | O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 8a1561fbc50cfbcb3a3defd21d082baf9e707f5edaefd4ab03598f3f804705c2 | [
"O=C(CBr)c1ccccc1",
"C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1",
"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
"CC(=O)c1ccc[nH]1",
"OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O",
"C=CC(=C)C",
"CCCCCCCCCC(O)=NO"
] | [
"79b00c02f4b940effd41b6dd8e8d6604ea2b0f0e93481c93f748a4c0dde32842",
"2c48972f436e0c6fa04a387e3d0c0ba0d2d68d9a38bf8efdd17bb7951ef9cce4",
"a1ec01b3e472d011d8b8d12af4a9634330ddccfb829c159ff4f3d52b547a462a",
"c8c586b465f15c186415712dfcad441b6f402f575dc99943a6e28d68495415c1",
"91070be6aaaa2b2e53f2f10418c5e28303f... | 1.363631 |
pubchem:743083 | N#Cc1ccc(C2CCCc3cncn32)cc1 | ce54069ec8946c4c842454d55068a5537d1af8031470f5ad1d88f85efe2d5e18 | [
"O=C(CBr)c1ccccc1",
"C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1",
"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
"CC(=O)c1ccc[nH]1",
"OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O",
"C=CC(=C)C",
"CCCCCCCCCC(O)=NO"
] | [
"79b00c02f4b940effd41b6dd8e8d6604ea2b0f0e93481c93f748a4c0dde32842",
"2c48972f436e0c6fa04a387e3d0c0ba0d2d68d9a38bf8efdd17bb7951ef9cce4",
"a1ec01b3e472d011d8b8d12af4a9634330ddccfb829c159ff4f3d52b547a462a",
"c8c586b465f15c186415712dfcad441b6f402f575dc99943a6e28d68495415c1",
"91070be6aaaa2b2e53f2f10418c5e28303f... | 1.361885 |
pubchem:743083 | N#Cc1ccc(C2CCCc3cncn32)cc1 | ce54069ec8946c4c842454d55068a5537d1af8031470f5ad1d88f85efe2d5e18 | [
"Nc1ccc(C(=O)Oc2ccccc2)c(O)c1",
"Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1",
"Cc1cc(Cl)ccc1OCCCC(=O)O",
"CCCCOC(=O)c1ccc(O)cc1",
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"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)... | [
"4642fc5d4616f3aed6fa1d97f4313d945f6aa5a9f025a856be6509dc0f0ba8b4",
"afb64d4dd3d69b6a4a609a5f6007881e7648d9aa8ca10efd2e1a4681a62af9f6",
"eb325d00ba65a888b62783b80e24021744bc92d49cccc126310a8c28def721db",
"b10eddbf9ae2daeef8c866f188362b011ccf9edb03351c2f10d203107c5bb6ac",
"2d55105fab0c36865c053783be700ef1458... | 1.361885 |
pubchem:743083 | N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 | c25bed65e12d10071e0f0bfcc063585692487c3e4898ab055066a3f377e3fddc | [
"Nc1ccc(C(=O)Oc2ccccc2)c(O)c1",
"Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1",
"Cc1cc(Cl)ccc1OCCCC(=O)O",
"CCCCOC(=O)c1ccc(O)cc1",
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"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)... | [
"4642fc5d4616f3aed6fa1d97f4313d945f6aa5a9f025a856be6509dc0f0ba8b4",
"afb64d4dd3d69b6a4a609a5f6007881e7648d9aa8ca10efd2e1a4681a62af9f6",
"eb325d00ba65a888b62783b80e24021744bc92d49cccc126310a8c28def721db",
"b10eddbf9ae2daeef8c866f188362b011ccf9edb03351c2f10d203107c5bb6ac",
"2d55105fab0c36865c053783be700ef1458... | 1.351365 |
pubchem:743083 | N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 | c25bed65e12d10071e0f0bfcc063585692487c3e4898ab055066a3f377e3fddc | [
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
"CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1",
"CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21",
"CCCN(CCC)C(=O)SCC",
"CCCCN(CC)C(=O)SCCC",
"Clc1cc... | [
"2a345fba4d65154b7121e223875d765664f442027a018e0bb7f4449f26038ea9",
"f165174b6fd69c49543b2199711aec4c5cc9e92014a05d41bbeb71d82acc3026",
"df4c8fc534a2c028385bc58521e264b2a25a5ec9f2d8a43e5651610d78417939",
"57fb1a5214784620c00bdac9a60437ff5063ed78313f28bfba864fac85d27a4e",
"921f0a77b2051d27b8959028c2053a99db2... | 1.351365 |
pubchem:743083 | 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 | bf4d23357859681bf8429b2a0131b1ed3ad07562170ad701633e5976f5910df8 | [
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
"CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1",
"CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21",
"CCCN(CCC)C(=O)SCC",
"CCCCN(CC)C(=O)SCCC",
"Clc1cc... | [
"2a345fba4d65154b7121e223875d765664f442027a018e0bb7f4449f26038ea9",
"f165174b6fd69c49543b2199711aec4c5cc9e92014a05d41bbeb71d82acc3026",
"df4c8fc534a2c028385bc58521e264b2a25a5ec9f2d8a43e5651610d78417939",
"57fb1a5214784620c00bdac9a60437ff5063ed78313f28bfba864fac85d27a4e",
"921f0a77b2051d27b8959028c2053a99db2... | 1.350896 |
pubchem:743083 | 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 | bf4d23357859681bf8429b2a0131b1ed3ad07562170ad701633e5976f5910df8 | [
"c1ccsc1",
"C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"OCc1c2ccccc2cc2ccccc12",
"COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)O)C(=O)OC2",
"COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O",
"COC(=... | [
"5ee447ccf47cda955de9ee6f0cb99690e04d23b3bb5646e8372dd424dcbcde12",
"a6f416239ef9e4987ba0b27a4ae8ac6fb0d3389bce83880cf88e47958d8b14c1",
"3e90c6cf3f49db5581fe668c2dc05d4176766368e42a28704481268ea8df1174",
"1fc581eaaa611db9c465284ae6f95e20589d8f633062f872e9aeda3cbee41a20",
"84cf9adee0da2f23cf77dbc66cf38133b6f... | 1.350896 |
pubchem:743083 | CC(C)C[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 7b6d5e5f115a28897fbac795eb7072615b95291c4ce33a93a894329b6be55e45 | [
"c1ccsc1",
"C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"OCc1c2ccccc2cc2ccccc12",
"COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)O)C(=O)OC2",
"COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O",
"COC(=... | [
"5ee447ccf47cda955de9ee6f0cb99690e04d23b3bb5646e8372dd424dcbcde12",
"a6f416239ef9e4987ba0b27a4ae8ac6fb0d3389bce83880cf88e47958d8b14c1",
"3e90c6cf3f49db5581fe668c2dc05d4176766368e42a28704481268ea8df1174",
"1fc581eaaa611db9c465284ae6f95e20589d8f633062f872e9aeda3cbee41a20",
"84cf9adee0da2f23cf77dbc66cf38133b6f... | 1.34413 |
pubchem:743083 | CC(C)C[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 7b6d5e5f115a28897fbac795eb7072615b95291c4ce33a93a894329b6be55e45 | [
"Cc1ccc(OC(=O)c2ccccc2O)cc1",
"CNC(=O)N(C)c1nc2ccccc2s1",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12",
"C/C(=C(\\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N",
"CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1",
"O=Cc1ccc(Cl)cc1",
"COC(=O)/C=C/C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C... | [
"5ee258da5a316b0a80b4aef11029a7e2d2285c00752edac5e0e5aa6a5f72eb28",
"565876481e3e939634359f13427cf503fc53515e20b9e7dcd5ad0e9b9fc49dff",
"cd6b61467c1a9563428535571c29a2c949b40f4bf12a090f50d8d50f77f1f2ab",
"9a947b0491de28130bc25513d531053526b73c9cade1d214316df2fcb023a5cf",
"34188e0e77440001e52c2631f0ae95b635f... | 1.34413 |
pubchem:743083 | C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O | 3a4b28a1792c1bf2e419b4b62716ff5954c49f4caa1f880946fccb250a034466 | [
"Cc1ccc(OC(=O)c2ccccc2O)cc1",
"CNC(=O)N(C)c1nc2ccccc2s1",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12",
"C/C(=C(\\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N",
"CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1",
"O=Cc1ccc(Cl)cc1",
"COC(=O)/C=C/C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C... | [
"5ee258da5a316b0a80b4aef11029a7e2d2285c00752edac5e0e5aa6a5f72eb28",
"565876481e3e939634359f13427cf503fc53515e20b9e7dcd5ad0e9b9fc49dff",
"cd6b61467c1a9563428535571c29a2c949b40f4bf12a090f50d8d50f77f1f2ab",
"9a947b0491de28130bc25513d531053526b73c9cade1d214316df2fcb023a5cf",
"34188e0e77440001e52c2631f0ae95b635f... | 1.343844 |
pubchem:743083 | C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O | 3a4b28a1792c1bf2e419b4b62716ff5954c49f4caa1f880946fccb250a034466 | [
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"O=C(Nc1ccc(O)cc1)c1ccccc1O",
"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl",
"Cc1ccc(N)c(N)c1",
"Nc1ccc(O)cc1",
"Cc1ccc(O)c(-n2nc3ccccc3n2)c1",
"CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1"... | [
"d3cd41e66be72a4a6e3340d7dcc959252701159bc80fd2fada43adc2f29d9930",
"e17101ab52b477a8b3faf1be0cf9c184ccfa226a857644d637d536ecd952b88b",
"7a96964d15f4925f87638744afdea7b487abad73e689920d696768fdb50e013d",
"fca127207f5c0856a83f85498dea7e5d9906564572d1e58d8e1f5f016d2600da",
"88661e68b4a234cdaa132a0709de878bdcc... | 1.343844 |
pubchem:743083 | CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1 | 64ffc452fe356e55e044fc9f5e7d343fe267afedf507547ea880789c85dad309 | [
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"O=C(Nc1ccc(O)cc1)c1ccccc1O",
"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl",
"Cc1ccc(N)c(N)c1",
"Nc1ccc(O)cc1",
"Cc1ccc(O)c(-n2nc3ccccc3n2)c1",
"CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1"... | [
"d3cd41e66be72a4a6e3340d7dcc959252701159bc80fd2fada43adc2f29d9930",
"e17101ab52b477a8b3faf1be0cf9c184ccfa226a857644d637d536ecd952b88b",
"7a96964d15f4925f87638744afdea7b487abad73e689920d696768fdb50e013d",
"fca127207f5c0856a83f85498dea7e5d9906564572d1e58d8e1f5f016d2600da",
"88661e68b4a234cdaa132a0709de878bdcc... | 1.343844 |
pubchem:743083 | CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1 | 64ffc452fe356e55e044fc9f5e7d343fe267afedf507547ea880789c85dad309 | [
"CC(C)(CO)C(O)C(=O)NCCC(=O)O",
"CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC",
"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
"CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1",
"c1ccc(SCCSc2ccccc2)cc1",
"Nc1ccc(C(=O)O)cc1",
"Cc1cc(=O)oc2cc(N(C)C)ccc12"
] | [
"ea40e5ade297aaed49c8ed42407858727ab6f3d1ee95e725dc9f4ae822cd5147",
"e20325838b912aada448a237fff69c6c4f6ac5913a24e8ab5d0160cc1f09d5db",
"bfb569cad85184904689a472b96dbd2add9884628a1be492dc0ce6195f4ae5bd",
"f24d7be9b98a6d394c09728be38d79574e9d67c64a352272f17d2d0b3e0350e5",
"a15021c5b97e5a37dd7084f40a27958015e... | 1.343844 |
pubchem:743083 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"CC(C)(CO)C(O)C(=O)NCCC(=O)O",
"CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC",
"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
"CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1",
"c1ccc(SCCSc2ccccc2)cc1",
"Nc1ccc(C(=O)O)cc1",
"Cc1cc(=O)oc2cc(N(C)C)ccc12"
] | [
"ea40e5ade297aaed49c8ed42407858727ab6f3d1ee95e725dc9f4ae822cd5147",
"e20325838b912aada448a237fff69c6c4f6ac5913a24e8ab5d0160cc1f09d5db",
"bfb569cad85184904689a472b96dbd2add9884628a1be492dc0ce6195f4ae5bd",
"f24d7be9b98a6d394c09728be38d79574e9d67c64a352272f17d2d0b3e0350e5",
"a15021c5b97e5a37dd7084f40a27958015e... | 1.343749 |
pubchem:743083 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"O=C1NC(=O)c2ccccc21",
"CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl",
"CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(C(=O)CO)CC[C@@H]12",
"O=C(CC(=O)c1ccccc1)c1ccccc1",
"CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C... | [
"755cd7d31d8401b962e74bbe70ba1eba510827b7e286dfe8a886867c5ff40ca2",
"f1894dc95a510927368e945b81344eb3b227ca410e3f60efa5ed89a4042c35e8",
"d2515989ecf4ad25141deac7bb45856c0701f35b841be3b5b36b96bc27eb8647",
"779ff1fb5ce4265afc8b7db2f12164848832f1c2ef20a90841c7aac2e9cd83b4",
"3fc5ebc93b235df83c2921efef8d587ff4a... | 1.343749 |
pubchem:743083 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"O=C1NC(=O)c2ccccc21",
"CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl",
"CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(C(=O)CO)CC[C@@H]12",
"O=C(CC(=O)c1ccccc1)c1ccccc1",
"CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C... | [
"755cd7d31d8401b962e74bbe70ba1eba510827b7e286dfe8a886867c5ff40ca2",
"f1894dc95a510927368e945b81344eb3b227ca410e3f60efa5ed89a4042c35e8",
"d2515989ecf4ad25141deac7bb45856c0701f35b841be3b5b36b96bc27eb8647",
"779ff1fb5ce4265afc8b7db2f12164848832f1c2ef20a90841c7aac2e9cd83b4",
"3fc5ebc93b235df83c2921efef8d587ff4a... | 1.34249 |
pubchem:743083 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C",
"S=c1[nH]cnc2[nH]cnc12",
"C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO",
"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
"CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3... | [
"4e4a6739e97b2faff9416fe14436432c91ea4840de4907baf965c7e864410203",
"8e8ec6a247a18131dafaa5c3d7bfe55c7ba822cc35ca7dd626ec833300c5723d",
"44a9c56c5840f15fbc5e52599b5dac90151f2dc82c61028b05618d7f0f1be95f",
"8b6a078c20df8c97eaeb581b4c52931eb6e1c86d71f32c0714da3023da02626d",
"e19468d4ac140aa3ce503fc1add8f4406df... | 1.34249 |
pubchem:743083 | Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 | d06ec87f2387814753eae97c9fb7b6266bef4c827bb86694e406486071c8256b | [
"CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C",
"S=c1[nH]cnc2[nH]cnc12",
"C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO",
"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
"CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3... | [
"4e4a6739e97b2faff9416fe14436432c91ea4840de4907baf965c7e864410203",
"8e8ec6a247a18131dafaa5c3d7bfe55c7ba822cc35ca7dd626ec833300c5723d",
"44a9c56c5840f15fbc5e52599b5dac90151f2dc82c61028b05618d7f0f1be95f",
"8b6a078c20df8c97eaeb581b4c52931eb6e1c86d71f32c0714da3023da02626d",
"e19468d4ac140aa3ce503fc1add8f4406df... | 1.339191 |
pubchem:743083 | Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 | d06ec87f2387814753eae97c9fb7b6266bef4c827bb86694e406486071c8256b | [
"COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2",
"Clc1ccccc1-c1nc(-c2ccncc2)no1",
"COCCOCCO",
"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(... | [
"b3e07b9153f553828514678ceee9a74a5f21aed02468527240ca6267ccf6ffa0",
"5ce4e7eeb85f84b8e9660ed4fe83ddb9bde5c4f085e71643b7a0c84c934d1397",
"4a00c6b3f0e780bf9c0304f4f1a66218ddb95c045234c551bc0693fc08d9f7b0",
"9b975e5e3d42a4c0979c1e40ce3fbe721a510c0e953b8001c217a2a796ec9c83",
"3198af504b654df01dcd469bc6e67698dc4... | 1.339191 |
pubchem:743083 | CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | eea090ee9c2c8906592a1239008c3714531a9fe7148fd21f3b16c46e5afb41d5 | [
"COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2",
"Clc1ccccc1-c1nc(-c2ccncc2)no1",
"COCCOCCO",
"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(... | [
"b3e07b9153f553828514678ceee9a74a5f21aed02468527240ca6267ccf6ffa0",
"5ce4e7eeb85f84b8e9660ed4fe83ddb9bde5c4f085e71643b7a0c84c934d1397",
"4a00c6b3f0e780bf9c0304f4f1a66218ddb95c045234c551bc0693fc08d9f7b0",
"9b975e5e3d42a4c0979c1e40ce3fbe721a510c0e953b8001c217a2a796ec9c83",
"3198af504b654df01dcd469bc6e67698dc4... | 1.338785 |
pubchem:743083 | CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | eea090ee9c2c8906592a1239008c3714531a9fe7148fd21f3b16c46e5afb41d5 | [
"CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1",
"C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C",
"SCc1ccccc1",
"O=C1CCCCC1",
"N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F",
"CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c... | [
"2cb874a5df4868e37b93578ae7c62568959e8ae83d2b4ff80dfddbd3668a908e",
"7cacba2e5b8e1c15983b235a62c0d5a9ad3b94af6452b31d907ef76366593cfd",
"60ae8a56c132d31213f8896be87870ab8412109e31e1f3bd66120ec598f48cda",
"28ed7f4abc3f360949bef088c4afa4a77b693eb3c89e315aedb1afd64c9ceb92",
"00c0ff08147b749781c773fc79ff9cabf85... | 1.338785 |
pubchem:743083 | COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 | 47680059142782c39fffc6bb9bd13a9e2586bc876f7abe9b8ff7f59c94b5c130 | [
"CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1",
"C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C",
"SCc1ccccc1",
"O=C1CCCCC1",
"N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F",
"CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c... | [
"2cb874a5df4868e37b93578ae7c62568959e8ae83d2b4ff80dfddbd3668a908e",
"7cacba2e5b8e1c15983b235a62c0d5a9ad3b94af6452b31d907ef76366593cfd",
"60ae8a56c132d31213f8896be87870ab8412109e31e1f3bd66120ec598f48cda",
"28ed7f4abc3f360949bef088c4afa4a77b693eb3c89e315aedb1afd64c9ceb92",
"00c0ff08147b749781c773fc79ff9cabf85... | 1.337508 |
pubchem:743083 | COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 | 47680059142782c39fffc6bb9bd13a9e2586bc876f7abe9b8ff7f59c94b5c130 | [
"O=S(=O)(O)CCN1CCN(CCO)CC1",
"O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1",
"CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1",
"Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1",
"CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1",
"CC(C)(C)OC(=O)c1ccccc1C(=O)O",
"C=CCN=C=S"
] | [
"05d7a12aadd8163ce2cbb7e30a9575bcaf15e0a0eff1ee8a9b563a33e9768a04",
"f6a64d51a6172ca6fdb8e68d723aca26fe6d74844b25f2071afdab5b4e08b4ce",
"34f44d0674b70c3b2fe1b9edfd9fb1f7139c4b673ba43f34b43666e63ba56e1c",
"566b44e3b914a0e221a3d60daae3dc9a447b7e77925f58cc585d177dd0d0f7eb",
"5206a527988dbba98f95ecaa5e2e4886dbd... | 1.337508 |
pubchem:743083 | C[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | 7e39365784b9eb34bc64aaae606752298eca11cb1010a41d1d74e837a222f8a6 | [
"O=S(=O)(O)CCN1CCN(CCO)CC1",
"O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1",
"CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1",
"Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1",
"CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1",
"CC(C)(C)OC(=O)c1ccccc1C(=O)O",
"C=CCN=C=S"
] | [
"05d7a12aadd8163ce2cbb7e30a9575bcaf15e0a0eff1ee8a9b563a33e9768a04",
"f6a64d51a6172ca6fdb8e68d723aca26fe6d74844b25f2071afdab5b4e08b4ce",
"34f44d0674b70c3b2fe1b9edfd9fb1f7139c4b673ba43f34b43666e63ba56e1c",
"566b44e3b914a0e221a3d60daae3dc9a447b7e77925f58cc585d177dd0d0f7eb",
"5206a527988dbba98f95ecaa5e2e4886dbd... | 1.335461 |
pubchem:743083 | C[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | 7e39365784b9eb34bc64aaae606752298eca11cb1010a41d1d74e837a222f8a6 | [
"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",
"O=C=Nc1ccc(Cl)c(Cl)c1",
"O=c1[nH]c(Cl)c(Cl)cc1Cl",
"COc1cc(OC)c2ccc(=O)oc2c1"
] | [
"6a36c102f376b4b43945dcb9d4cd9c93403585cb9d74b652820a61310c59bf7e",
"2440abfbb1f9e1b7e7c27e55be48c99a6e4a85fabd90a17e6b527c9389df8bf0",
"c5a5173264a9d3f8fd7921f408699d1d35387c1b640406be372054a79248911f",
"52738f4366b3808e328a04b3d961682fbd52a1234729f93aad3bae5ad613f17e",
"60f3767950061cb2fda7274e8b497a0666f... | 1.335461 |
pubchem:743083 | COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 | 0f581bcf9b78da204e2142ee776b9d44e416f13383160acdd40d8e24c2d661ec | [
"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",
"O=C=Nc1ccc(Cl)c(Cl)c1",
"O=c1[nH]c(Cl)c(Cl)cc1Cl",
"COc1cc(OC)c2ccc(=O)oc2c1"
] | [
"6a36c102f376b4b43945dcb9d4cd9c93403585cb9d74b652820a61310c59bf7e",
"2440abfbb1f9e1b7e7c27e55be48c99a6e4a85fabd90a17e6b527c9389df8bf0",
"c5a5173264a9d3f8fd7921f408699d1d35387c1b640406be372054a79248911f",
"52738f4366b3808e328a04b3d961682fbd52a1234729f93aad3bae5ad613f17e",
"60f3767950061cb2fda7274e8b497a0666f... | 1.334193 |
pubchem:743083 | COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 | 0f581bcf9b78da204e2142ee776b9d44e416f13383160acdd40d8e24c2d661ec | [
"CCN1CCCC1=O",
"ICCc1ccccc1",
"O=C(O)CF",
"O=C1c2cccc(O)c2C(=O)c2c(O)cccc21",
"CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1",
"O=C/C=C/c1ccccc1",
"C1COCCN1"
] | [
"ae3fe82c7152a14bebb97a41f2ab683b0c5032d707eef8a0991e624a3373b0c7",
"411727fab1a1f4fc9cba780fe78a3535dd9176df7f42c6b78526cc8c2af59c8b",
"371ad6532024cd0dfcf7c1a9050814d84216ee057f2a3185081f27db5310142c",
"c0c3b108dfa28247e67f5e22df88f4100fbbfd01e990bcb74036f688226b3841",
"a938193467b837947c1e0febff7f66bfe01... | 1.334193 |
pubchem:743083 | CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1 | c0838d68e26f5885ba941da63ff779dd0b1f566521b473257114f406846f1413 | [
"CCN1CCCC1=O",
"ICCc1ccccc1",
"O=C(O)CF",
"O=C1c2cccc(O)c2C(=O)c2c(O)cccc21",
"CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1",
"O=C/C=C/c1ccccc1",
"C1COCCN1"
] | [
"ae3fe82c7152a14bebb97a41f2ab683b0c5032d707eef8a0991e624a3373b0c7",
"411727fab1a1f4fc9cba780fe78a3535dd9176df7f42c6b78526cc8c2af59c8b",
"371ad6532024cd0dfcf7c1a9050814d84216ee057f2a3185081f27db5310142c",
"c0c3b108dfa28247e67f5e22df88f4100fbbfd01e990bcb74036f688226b3841",
"a938193467b837947c1e0febff7f66bfe01... | 1.332499 |
pubchem:743083 | CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1 | c0838d68e26f5885ba941da63ff779dd0b1f566521b473257114f406846f1413 | [
"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",
"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",
"Oc1ccc... | [
"2091c1467a4d45ff95a3d5cf2a2e14df1ec7b965356e905375033c9946b88f0a",
"ede78ae1ff2f6ce2d5ed9520ddfbd4116fdf42fa07b6a6f6d517f2402dcdb11b",
"7c46f12cb4a4098dc07a8c10700cf515c8c1b3c39749962c2560fe9bb51bd93c",
"20ee1435bdbf439316666839abdbd3ef318784c3feecb56cafa85654ee280be8",
"ea2038d35e281921d7caa7ff000d6350a48... | 1.332499 |
pubchem:743083 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"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",
"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",
"Oc1ccc... | [
"2091c1467a4d45ff95a3d5cf2a2e14df1ec7b965356e905375033c9946b88f0a",
"ede78ae1ff2f6ce2d5ed9520ddfbd4116fdf42fa07b6a6f6d517f2402dcdb11b",
"7c46f12cb4a4098dc07a8c10700cf515c8c1b3c39749962c2560fe9bb51bd93c",
"20ee1435bdbf439316666839abdbd3ef318784c3feecb56cafa85654ee280be8",
"ea2038d35e281921d7caa7ff000d6350a48... | 1.331947 |
pubchem:743083 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"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",
"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"
] | [
"c29085349d6e36407ff7a621ba65e8b3392c805b7eaec9580535445aaa3af064",
"3319b3e4a6e37dd3aa1501d31bd3e2ea2a3a181c193797d52c3f2c74769b9b43",
"7e9b3047668bd8d4035f4a911e5606ec2e773b6d12cd5a280d12988d98760e2f",
"ef1c6e9323e355d9572e71ee19f15415dea334ccf49845b8b0f6ae13435092c2",
"4237f0a3d5d661d2cc905b0016ad90897c3... | 1.331947 |
pubchem:743083 | CCN(CC)C(=S)SSC(=S)N(CC)CC | 5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799 | [
"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",
"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"
] | [
"c29085349d6e36407ff7a621ba65e8b3392c805b7eaec9580535445aaa3af064",
"3319b3e4a6e37dd3aa1501d31bd3e2ea2a3a181c193797d52c3f2c74769b9b43",
"7e9b3047668bd8d4035f4a911e5606ec2e773b6d12cd5a280d12988d98760e2f",
"ef1c6e9323e355d9572e71ee19f15415dea334ccf49845b8b0f6ae13435092c2",
"4237f0a3d5d661d2cc905b0016ad90897c3... | 1.331782 |
pubchem:743083 | CCN(CC)C(=S)SSC(=S)N(CC)CC | 5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799 | [
"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",
"Cc1ccc(O)cc1",
"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"
] | [
"901cb42be5cc3348d479e0863908c536282285cfcd4508b9b49ee3ab7dc03c2e",
"adc7323bc62220f8904a8affae982a0c12e8bbcce7bf3eac2e5e0e414e0e6a6b",
"fe7a2b3a233885ed30b03dfc3cbc2faec419584779d9144c333aead3459b1a22",
"6f1b3105ba84bd88ee22730024d411dac53b7eb19e990ff5793b4663a2febc6e",
"56d168285e6417aee7569f8d00fbd1db165... | 1.331782 |
pubchem:743083 | 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 | d7932a0e3dd6b3ffb141e3319eaca473a1670a4ef721606efda39457a267eb74 | [
"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",
"Cc1ccc(O)cc1",
"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"
] | [
"901cb42be5cc3348d479e0863908c536282285cfcd4508b9b49ee3ab7dc03c2e",
"adc7323bc62220f8904a8affae982a0c12e8bbcce7bf3eac2e5e0e414e0e6a6b",
"fe7a2b3a233885ed30b03dfc3cbc2faec419584779d9144c333aead3459b1a22",
"6f1b3105ba84bd88ee22730024d411dac53b7eb19e990ff5793b4663a2febc6e",
"56d168285e6417aee7569f8d00fbd1db165... | 1.329156 |
pubchem:743083 | 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 | d7932a0e3dd6b3ffb141e3319eaca473a1670a4ef721606efda39457a267eb74 | [
"O=C(C[S+]([O-])Cc1ccco1)NC/C=C\\COc1cc(CN2CCCCC2)ccn1",
"CCCCCCCCCCCCCCNCCO",
"NNCc1ccccc1",
"CC(C)(C)OO",
"OCCCBr",
"CC1(C)COP(Oc2ccccc2)OC1",
"O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2"
] | [
"12bafbeb76e392c212ca9b2aefea1c05423580de0e3e332c785df236d5457ea7",
"a94ca0fb70dccf458fc8e574dae7a784787a606aecd18c2325120020494ccb3e",
"d64ad3f847a8bd97628bd0bd016874cac1c4ba03a9c3a8886237a2f752b51f45",
"d0ea3572142864274775a00b2dbe37e3f89dcf7c3396a274dbc4dfb9dff21b74",
"da6baac14f5df51fc882ff64ca541fa8f80... | 1.329156 |
pubchem:743083 | Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | a6cc199767a87d0c1f9f5312564c3af4bbece514c5fbe25f001f6ace3bb15e3b | [
"O=C(C[S+]([O-])Cc1ccco1)NC/C=C\\COc1cc(CN2CCCCC2)ccn1",
"CCCCCCCCCCCCCCNCCO",
"NNCc1ccccc1",
"CC(C)(C)OO",
"OCCCBr",
"CC1(C)COP(Oc2ccccc2)OC1",
"O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2"
] | [
"12bafbeb76e392c212ca9b2aefea1c05423580de0e3e332c785df236d5457ea7",
"a94ca0fb70dccf458fc8e574dae7a784787a606aecd18c2325120020494ccb3e",
"d64ad3f847a8bd97628bd0bd016874cac1c4ba03a9c3a8886237a2f752b51f45",
"d0ea3572142864274775a00b2dbe37e3f89dcf7c3396a274dbc4dfb9dff21b74",
"da6baac14f5df51fc882ff64ca541fa8f80... | 1.322186 |
pubchem:743083 | Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | a6cc199767a87d0c1f9f5312564c3af4bbece514c5fbe25f001f6ace3bb15e3b | [
"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)C",
"O=C(c1ccccc1)c1cccc(O)c1",
"Cc1cccc(N)c1",
"C=CC(=O)NCNC(=O)C=C"
] | [
"ccb76213a3c63fd194c994ef10896bd3ae19665995003b712680c0a170d8636b",
"7f96c5146a27a92b448ada96beffa1407939a8154897a19499a22c73ff6beca1",
"c91f8a60182dc35b27da15795d9e0e7f02bcc11c7a9fa33b2cb5f561eda07eee",
"60e0f21f84a4a91ac223a4906839f641e6b17b4bcf4cbd2e5b030b89a2ce6290",
"717ce4bb1432d1598e239b66bb5f1bd6cd1... | 1.322186 |
pubchem:743083 | CCN(CC)C(=S)S | 443d2271b8cb07a1ca7ad283226d6ab3426d3b023975455485d6823b368ceb60 | [
"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)C",
"O=C(c1ccccc1)c1cccc(O)c1",
"Cc1cccc(N)c1",
"C=CC(=O)NCNC(=O)C=C"
] | [
"ccb76213a3c63fd194c994ef10896bd3ae19665995003b712680c0a170d8636b",
"7f96c5146a27a92b448ada96beffa1407939a8154897a19499a22c73ff6beca1",
"c91f8a60182dc35b27da15795d9e0e7f02bcc11c7a9fa33b2cb5f561eda07eee",
"60e0f21f84a4a91ac223a4906839f641e6b17b4bcf4cbd2e5b030b89a2ce6290",
"717ce4bb1432d1598e239b66bb5f1bd6cd1... | 1.317258 |
pubchem:743083 | CCN(CC)C(=S)S | 443d2271b8cb07a1ca7ad283226d6ab3426d3b023975455485d6823b368ceb60 | [
"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",
"C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"CCCCOc1ccc(OCCCN2CCOCC2)cc1",
"COc1cccc2sc(N)nc12"
] | [
"de50a2e7ac45b23fa1740e27c96af6539bbe694125457519e6c5fb4fff7aef53",
"6a4070d471c6235b19ee0fddd197704e0e8e5574eddef45e86695f3f9efee413",
"fdade806ba2b5e75fcf005952f76496e7ec01d48f2233c8d8908e49518765bab",
"5745d329876f24d0a5a40f67b128ad3532e9155e1687523d51c0a93eee6c80dd",
"20044d9230bda42860d08ed4a7c21b1d4df... | 1.317258 |
pubchem:743083 | CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | 545166968be95073c7bb1667aa40a86b076ffc7cc643dc5b29ed907e50796913 | [
"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",
"C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"CCCCOc1ccc(OCCCN2CCOCC2)cc1",
"COc1cccc2sc(N)nc12"
] | [
"de50a2e7ac45b23fa1740e27c96af6539bbe694125457519e6c5fb4fff7aef53",
"6a4070d471c6235b19ee0fddd197704e0e8e5574eddef45e86695f3f9efee413",
"fdade806ba2b5e75fcf005952f76496e7ec01d48f2233c8d8908e49518765bab",
"5745d329876f24d0a5a40f67b128ad3532e9155e1687523d51c0a93eee6c80dd",
"20044d9230bda42860d08ed4a7c21b1d4df... | 1.314197 |
pubchem:743083 | CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | 545166968be95073c7bb1667aa40a86b076ffc7cc643dc5b29ed907e50796913 | [
"C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1)CC(=O)CC4",
"CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1",
"CC(C)CCOC(=O)c1ccc(N(C)C)cc1",
"CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12",
"Nc1ncnc(Nc2ccccc2)n1",
"CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1"
] | [
"14dd83d6a18e20cb851588152333b03a5a8d582b0bc5eed3a96a7ec41ed6c6c8",
"4f373e06b2930e62513ab282ce1bc55990c4a5fa6536d0d6926f715f2fcc48a5",
"2fc1dc3c3e42273664c8e3166d0cfbe64c88fb710b3c280106f7df5050c91516",
"990ec687284f7c7df22bd943d79752f52df6c4bf00f2342f4c54b911a8825676",
"6b0b3bce0328c156687e02bcdf8df5235cc... | 1.314197 |
pubchem:743083 | CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C | 5da3c2cd33419a940ff2b7529a8d865d9dff021bf92e7c9378fa3f685b493083 | [
"C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1)CC(=O)CC4",
"CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1",
"CC(C)CCOC(=O)c1ccc(N(C)C)cc1",
"CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12",
"Nc1ncnc(Nc2ccccc2)n1",
"CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1"
] | [
"14dd83d6a18e20cb851588152333b03a5a8d582b0bc5eed3a96a7ec41ed6c6c8",
"4f373e06b2930e62513ab282ce1bc55990c4a5fa6536d0d6926f715f2fcc48a5",
"2fc1dc3c3e42273664c8e3166d0cfbe64c88fb710b3c280106f7df5050c91516",
"990ec687284f7c7df22bd943d79752f52df6c4bf00f2342f4c54b911a8825676",
"6b0b3bce0328c156687e02bcdf8df5235cc... | 1.31212 |
pubchem:743083 | CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C | 5da3c2cd33419a940ff2b7529a8d865d9dff021bf92e7c9378fa3f685b493083 | [
"CCOc1ccc(NC(=O)CC(C)O)cc1",
"CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1",
"[O-][N+](=Nc1ccccc1)c1ccccc1",
"CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl",
"C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O",
"CN1C(C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O",
"CC/C... | [
"15737ded6bb706ac51e2c4022629a870b4ed7cc3c09cb50726b837eee9356a2f",
"af34500c295020cc08e3cc12816d8dea83b87c765bd676731952a4f4371f9108",
"9443b12676a9a363156ffbec8494ee5adcd259f173ddd8937beb7c85e2be73a7",
"ca82ffc672efeb88b107efd1c83677c21e2c285b1afbfa1fe77c48922ba3b5e4",
"244d0a5ca4b1077ec36e9945c2c3a91467d... | 1.31212 |
pubchem:743083 | [O-][n+]1ccccc1SSc1cccc[n+]1[O-] | 03b318291766bb54d2af5bcfcd934b7e9f049429ac9b99d4c958142005fb6279 | [
"CCOc1ccc(NC(=O)CC(C)O)cc1",
"CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1",
"[O-][N+](=Nc1ccccc1)c1ccccc1",
"CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl",
"C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O",
"CN1C(C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O",
"CC/C... | [
"15737ded6bb706ac51e2c4022629a870b4ed7cc3c09cb50726b837eee9356a2f",
"af34500c295020cc08e3cc12816d8dea83b87c765bd676731952a4f4371f9108",
"9443b12676a9a363156ffbec8494ee5adcd259f173ddd8937beb7c85e2be73a7",
"ca82ffc672efeb88b107efd1c83677c21e2c285b1afbfa1fe77c48922ba3b5e4",
"244d0a5ca4b1077ec36e9945c2c3a91467d... | 1.310836 |
pubchem:743083 | [O-][n+]1ccccc1SSc1cccc[n+]1[O-] | 03b318291766bb54d2af5bcfcd934b7e9f049429ac9b99d4c958142005fb6279 | [
"CC(=O)C=C(C)C",
"S=C(Nc1ccccc1)Nc1ccccc1",
"C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F",
"OC[C@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O",
"Nc1nc(-c2ccccc2)cs1",
"C1CCCC1",
"CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1"
] | [
"72a186dd058b1f78c63814a5a1755ab4ffd74fadeb25facfa6381ef9f93616ef",
"ace9bc49f41d65a020a7465e0caddccf17169e619b8b4579c49b37ff368f864e",
"1d27c8287ecf3a6c2c4cfb2f546ac90f28b547ced3078a43c9a875e60bc533e2",
"d8391f7ca11595331abb800c1c5d7aefe44a9dd15c906c26c5f8602112ec19dc",
"2d028c8124acf2ff0368f05050047d86bbb... | 1.310836 |
pubchem:743083 | COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC | d323e3200180eb7ad0a37b2947225016205bfcdeb36ef5a25216a0590453d1da | [
"CC(=O)C=C(C)C",
"S=C(Nc1ccccc1)Nc1ccccc1",
"C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F",
"OC[C@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O",
"Nc1nc(-c2ccccc2)cs1",
"C1CCCC1",
"CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1"
] | [
"72a186dd058b1f78c63814a5a1755ab4ffd74fadeb25facfa6381ef9f93616ef",
"ace9bc49f41d65a020a7465e0caddccf17169e619b8b4579c49b37ff368f864e",
"1d27c8287ecf3a6c2c4cfb2f546ac90f28b547ced3078a43c9a875e60bc533e2",
"d8391f7ca11595331abb800c1c5d7aefe44a9dd15c906c26c5f8602112ec19dc",
"2d028c8124acf2ff0368f05050047d86bbb... | 1.309165 |
pubchem:743083 | COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC | d323e3200180eb7ad0a37b2947225016205bfcdeb36ef5a25216a0590453d1da | [
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"C[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O",
"Cc1c2ccccc2c(C)c2c1ccc1ccccc12",
"CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
"NC(=O)NNc1ccccc... | [
"af948137250823d5d705f441ad466626aa263388d9d5cea88bb2cbc598ea2444",
"174798e19b6989a9f6721b2acaa2eed1b6b93008c93de0ebd3eed596cec463a3",
"5f4579997b40e4f7a6480b79311c70b976e1d650de2370b88466e4c75ff78f5b",
"e2f09cbfd84414c45c6bf303619b5df1a654cec1d71fc54a654b45a5fa387263",
"867b4c6378a6d35d449356cca3590dce065... | 1.309165 |
pubchem:743083 | CCCC[Sn](Cl)(Cl)CCCC | d356445fd4dd712b5dfcb005dddbec096782628302bd97ca917b681f002aa4ed | [
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"C[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O",
"Cc1c2ccccc2c(C)c2c1ccc1ccccc12",
"CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
"NC(=O)NNc1ccccc... | [
"af948137250823d5d705f441ad466626aa263388d9d5cea88bb2cbc598ea2444",
"174798e19b6989a9f6721b2acaa2eed1b6b93008c93de0ebd3eed596cec463a3",
"5f4579997b40e4f7a6480b79311c70b976e1d650de2370b88466e4c75ff78f5b",
"e2f09cbfd84414c45c6bf303619b5df1a654cec1d71fc54a654b45a5fa387263",
"867b4c6378a6d35d449356cca3590dce065... | 1.30879 |
pubchem:743083 | CCCC[Sn](Cl)(Cl)CCCC | d356445fd4dd712b5dfcb005dddbec096782628302bd97ca917b681f002aa4ed | [
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC",
"COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1",
"CC(C)=CCCC(C)CC(=O)O",
"CC(=O)OC(C)C",
"c1ccc(N=NNc2ccccc2)cc1",
"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1",
"COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12"
] | [
"210d401ddcbbb74bb311528684923f34c7172f39ed11283d93189c4919d0ccf4",
"6a7fd82ab12bf33207f8ffbebb5f88f167bef97980842fd0873ce2850f8641d5",
"9581bbec867a175bee0ab0944a816baa43dc7bf55af73275055bc9b4798aa009",
"f086e9ab41896c5b9e4623c04439a51baa05412badffb230c0f2f00b73b2dd78",
"7a88261e2328ade12e26f3d53ba1b9e0c77... | 1.30879 |
pubchem:743083 | c1ccc([Pb+](c2ccccc2)c2ccccc2)cc1 | 948c10e100c25d2ca2af522f11d940f59f6075477f749bc0f2fb6b3b95a0ec41 | [
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC",
"COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1",
"CC(C)=CCCC(C)CC(=O)O",
"CC(=O)OC(C)C",
"c1ccc(N=NNc2ccccc2)cc1",
"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1",
"COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12"
] | [
"210d401ddcbbb74bb311528684923f34c7172f39ed11283d93189c4919d0ccf4",
"6a7fd82ab12bf33207f8ffbebb5f88f167bef97980842fd0873ce2850f8641d5",
"9581bbec867a175bee0ab0944a816baa43dc7bf55af73275055bc9b4798aa009",
"f086e9ab41896c5b9e4623c04439a51baa05412badffb230c0f2f00b73b2dd78",
"7a88261e2328ade12e26f3d53ba1b9e0c77... | 1.307126 |
pubchem:743083 | c1ccc([Pb+](c2ccccc2)c2ccccc2)cc1 | 948c10e100c25d2ca2af522f11d940f59f6075477f749bc0f2fb6b3b95a0ec41 | [
"O=C=Nc1ccc(Cl)cc1",
"Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2",
"Nc1ccc([N+](=O)[O-])cc1N",
"O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1",
"Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O",
"CC12CC3CC(C)(C1)CC(N)(C3)C2"
] | [
"32d1123edfc7198a19bd10847f441029ecd196fda781ea50f06711857eaa081b",
"7afe6c5c0bc922d08f62514b97b417ad86f80e863290dcf5c49d73166b7327c9",
"c2384e9da973ff266d3337fd543fed3b16bcb5d925d45e177fb24bec825a1450",
"c3e363d55fc00e2b7080b621ef13d0e45b02aa9589fb5ee6a368400bd52095fa",
"401b7b690baef1e0f76b8b1b2064ecd34d0... | 1.307126 |
pubchem:743083 | CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | 1e08ced9070c1b2111ba72899feb04a5116382b292a5999a80b058e10a1451e1 | [
"O=C=Nc1ccc(Cl)cc1",
"Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2",
"Nc1ccc([N+](=O)[O-])cc1N",
"O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1",
"Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O",
"CC12CC3CC(C)(C1)CC(N)(C3)C2"
] | [
"32d1123edfc7198a19bd10847f441029ecd196fda781ea50f06711857eaa081b",
"7afe6c5c0bc922d08f62514b97b417ad86f80e863290dcf5c49d73166b7327c9",
"c2384e9da973ff266d3337fd543fed3b16bcb5d925d45e177fb24bec825a1450",
"c3e363d55fc00e2b7080b621ef13d0e45b02aa9589fb5ee6a368400bd52095fa",
"401b7b690baef1e0f76b8b1b2064ecd34d0... | 1.305837 |
pubchem:743083 | CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | 1e08ced9070c1b2111ba72899feb04a5116382b292a5999a80b058e10a1451e1 | [
"C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132",
"CCN(CC)c1ccc2c(C)cc(=O)oc2c1",
"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5O[C@]54[C@]2(C)C(=O)C[C@@H]13",
"c... | [
"ead4067c73fe5925aaf8c8baadc1b8277bb7d9160c2a38a1de1b263bedf3bd1a",
"7b5cc670fa201d568f3f2addb303236e01fb2ba5afb1eb14d71af7e99f28c133",
"3d82079f87419f1777e371d557a660350835fa9dfc116678f45096455f61222d",
"5b4617438e35e35275547f99b7846a353ddcebd24a37c6dc30715f437f0671b9",
"9a1f69dfdbf6061382bba4b91eb26792a85... | 1.305837 |
pubchem:743083 | CCN=C1C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21 | 080e52faba90d5a3bd9d09687b7eda8d4cc3b31377e9db82544da484e39fdc2c | [
"C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132",
"CCN(CC)c1ccc2c(C)cc(=O)oc2c1",
"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5O[C@]54[C@]2(C)C(=O)C[C@@H]13",
"c... | [
"ead4067c73fe5925aaf8c8baadc1b8277bb7d9160c2a38a1de1b263bedf3bd1a",
"7b5cc670fa201d568f3f2addb303236e01fb2ba5afb1eb14d71af7e99f28c133",
"3d82079f87419f1777e371d557a660350835fa9dfc116678f45096455f61222d",
"5b4617438e35e35275547f99b7846a353ddcebd24a37c6dc30715f437f0671b9",
"9a1f69dfdbf6061382bba4b91eb26792a85... | 1.305545 |
pubchem:743083 | CCN=C1C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21 | 080e52faba90d5a3bd9d09687b7eda8d4cc3b31377e9db82544da484e39fdc2c | [
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1",
"CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"O=C(CBr)c1ccccc1",
"C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1",
"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
"CC(=O)c1ccc[nH]1"
] | [
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"958f631bf9e733b1c3e8df013d7d50a115b6971a1b31ea0a3b2182330a803e0d",
"6153ad2f06ec1f0bc12598693130d3b688f1381981f24608bfb650a4e5bf7dc1",
"79b00c02f4b940effd41b6dd8e8d6604ea2b0f0e93481c93f748a4c0dde32842",
"2c48972f436e0c6fa04a387e3d0c0ba0d2d... | 1.305545 |
pubchem:743083 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 | 0ba987d507c0a04338a4209ea11d0e630e65d5abe717157b8df42f7eaaf074bb | [
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1",
"CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"O=C(CBr)c1ccccc1",
"C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1",
"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
"CC(=O)c1ccc[nH]1"
] | [
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"958f631bf9e733b1c3e8df013d7d50a115b6971a1b31ea0a3b2182330a803e0d",
"6153ad2f06ec1f0bc12598693130d3b688f1381981f24608bfb650a4e5bf7dc1",
"79b00c02f4b940effd41b6dd8e8d6604ea2b0f0e93481c93f748a4c0dde32842",
"2c48972f436e0c6fa04a387e3d0c0ba0d2d... | 1.304169 |
pubchem:743083 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 | 0ba987d507c0a04338a4209ea11d0e630e65d5abe717157b8df42f7eaaf074bb | [
"OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O",
"C=CC(=C)C",
"CCCCCCCCCC(O)=NO",
"Nc1ccc(C(=O)Oc2ccccc2)c(O)c1",
"Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1",
"Cc1cc(Cl)ccc1OCCCC(=O)O",
"CCCCOC(=O)c1ccc(O)cc1"
] | [
"91070be6aaaa2b2e53f2f10418c5e28303f2d8a47351ddbd9ac515081af140c0",
"42afa455bb292a3f299503d17e6d4a41c55549fd7b934c270decd23f57cd5e3e",
"17c4bf9de11abef7b9a52523392123a8334ba0573e4a38aae690ac7ce6f50ccf",
"4642fc5d4616f3aed6fa1d97f4313d945f6aa5a9f025a856be6509dc0f0ba8b4",
"afb64d4dd3d69b6a4a609a5f6007881e764... | 1.304169 |
pubchem:743083 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O",
"C=CC(=C)C",
"CCCCCCCCCC(O)=NO",
"Nc1ccc(C(=O)Oc2ccccc2)c(O)c1",
"Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1",
"Cc1cc(Cl)ccc1OCCCC(=O)O",
"CCCCOC(=O)c1ccc(O)cc1"
] | [
"91070be6aaaa2b2e53f2f10418c5e28303f2d8a47351ddbd9ac515081af140c0",
"42afa455bb292a3f299503d17e6d4a41c55549fd7b934c270decd23f57cd5e3e",
"17c4bf9de11abef7b9a52523392123a8334ba0573e4a38aae690ac7ce6f50ccf",
"4642fc5d4616f3aed6fa1d97f4313d945f6aa5a9f025a856be6509dc0f0ba8b4",
"afb64d4dd3d69b6a4a609a5f6007881e764... | 1.303789 |
pubchem:743083 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"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",
"Nc1ccccc1N",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
"CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C... | [
"2d55105fab0c36865c053783be700ef14581fca2fbdcf6e8ed7a23edcbc28d74",
"ba6c40d3726d16919ab20568762b40eebcdbf6ad9b8f6aed90210714a4b90cec",
"445e2381eafe63fdf2a17f2fa3432092bdfea41385fd2bea71c952577e657d03",
"2a345fba4d65154b7121e223875d765664f442027a018e0bb7f4449f26038ea9",
"f165174b6fd69c49543b2199711aec4c5cc... | 1.303789 |
pubchem:743083 | CN(C)C(=S)SC(=S)N(C)C | 9ad151ded1e7f603be90d76c98c8a8d30ff58776f9d935b81ee20f878c02097a | [
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"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",
"Nc1ccccc1N",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
"CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C... | [
"2d55105fab0c36865c053783be700ef14581fca2fbdcf6e8ed7a23edcbc28d74",
"ba6c40d3726d16919ab20568762b40eebcdbf6ad9b8f6aed90210714a4b90cec",
"445e2381eafe63fdf2a17f2fa3432092bdfea41385fd2bea71c952577e657d03",
"2a345fba4d65154b7121e223875d765664f442027a018e0bb7f4449f26038ea9",
"f165174b6fd69c49543b2199711aec4c5cc... | 1.303789 |
pubchem:743083 | CN(C)C(=S)SC(=S)N(C)C | 9ad151ded1e7f603be90d76c98c8a8d30ff58776f9d935b81ee20f878c02097a | [
"CCCN(CCC)C(=O)SCC",
"CCCCN(CC)C(=O)SCCC",
"Clc1ccc(Cl)c(Cl)c1Cl",
"c1ccsc1",
"C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"OCc1c2ccccc2cc2ccccc12"
] | [
"921f0a77b2051d27b8959028c2053a99db2325b769bc7e56ee1a8b85ece02e79",
"ba79c4d02a6e70f712b8b88974068b7f8961c86547a3f4ecb0b77f0eb9d4b6b1",
"c31388593dee8da92732f715131808e798f696f86fb23f77f659255d34c6d1d8",
"5ee447ccf47cda955de9ee6f0cb99690e04d23b3bb5646e8372dd424dcbcde12",
"a6f416239ef9e4987ba0b27a4ae8ac6fb0d... | 1.303789 |
pubchem:743083 | S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1 | 1c89018b60bfe74b7a948afb886ad97de515b6abfd1da140dd9fd17feedf9248 | [
"CCCN(CCC)C(=O)SCC",
"CCCCN(CC)C(=O)SCCC",
"Clc1ccc(Cl)c(Cl)c1Cl",
"c1ccsc1",
"C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
"OCc1c2ccccc2cc2ccccc12"
] | [
"921f0a77b2051d27b8959028c2053a99db2325b769bc7e56ee1a8b85ece02e79",
"ba79c4d02a6e70f712b8b88974068b7f8961c86547a3f4ecb0b77f0eb9d4b6b1",
"c31388593dee8da92732f715131808e798f696f86fb23f77f659255d34c6d1d8",
"5ee447ccf47cda955de9ee6f0cb99690e04d23b3bb5646e8372dd424dcbcde12",
"a6f416239ef9e4987ba0b27a4ae8ac6fb0d... | 1.302379 |
pubchem:743083 | S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1 | 1c89018b60bfe74b7a948afb886ad97de515b6abfd1da140dd9fd17feedf9248 | [
"COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)O)C(=O)OC2",
"COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O",
"COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC",
"Cc1ccc(OC(=O)c2ccccc2O)cc1",
"CNC(=O)N(C)c1nc2ccccc2s1",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@... | [
"84cf9adee0da2f23cf77dbc66cf38133b6f0997950feeb6901724a4972ef5fc4",
"6fa65d7c25e5a8a0f66a03328ab563a93196f58ef456d44ab1ba7432a81681ef",
"3c7fd3dd7d01acddcf4482380a6a1ffd9f6e3c008cf152296242d1e2377b1813",
"5ee258da5a316b0a80b4aef11029a7e2d2285c00752edac5e0e5aa6a5f72eb28",
"565876481e3e939634359f13427cf503fc5... | 1.302379 |
pubchem:743083 | O=[As]c1ccccc1 | 730a470556171ee44128148b81a983af7ef2deb2ff9c492fa49f01163c9e3b1a | [
"COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)O)C(=O)OC2",
"COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O",
"COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC",
"Cc1ccc(OC(=O)c2ccccc2O)cc1",
"CNC(=O)N(C)c1nc2ccccc2s1",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@... | [
"84cf9adee0da2f23cf77dbc66cf38133b6f0997950feeb6901724a4972ef5fc4",
"6fa65d7c25e5a8a0f66a03328ab563a93196f58ef456d44ab1ba7432a81681ef",
"3c7fd3dd7d01acddcf4482380a6a1ffd9f6e3c008cf152296242d1e2377b1813",
"5ee258da5a316b0a80b4aef11029a7e2d2285c00752edac5e0e5aa6a5f72eb28",
"565876481e3e939634359f13427cf503fc5... | 1.300457 |
pubchem:743083 | O=[As]c1ccccc1 | 730a470556171ee44128148b81a983af7ef2deb2ff9c492fa49f01163c9e3b1a | [
"CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1",
"O=Cc1ccc(Cl)cc1",
"COC(=O)/C=C/C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C(=O)O",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"O=C(Nc1ccc(O)cc1)c1ccccc1O",
"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=... | [
"34188e0e77440001e52c2631f0ae95b635f17c263e9391bdb07ee4749476fd3c",
"0ff39fbabeb007e714edd602a63dc36436b663551b514695fe2e9dde7c102c57",
"1669df0bebfa5c67e8b110445ebe5213fd736200850c5788f0a49e5d1dd06aa5",
"d3cd41e66be72a4a6e3340d7dcc959252701159bc80fd2fada43adc2f29d9930",
"e17101ab52b477a8b3faf1be0cf9c184ccf... | 1.300457 |
pubchem:743083 | C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1 | 2647fbe3ac033f1ce015de9d1a903194c6cb118181a7c17128f6fb6feb90fd9a | [
"CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1",
"O=Cc1ccc(Cl)cc1",
"COC(=O)/C=C/C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C(=O)O",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"O=C(Nc1ccc(O)cc1)c1ccccc1O",
"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=... | [
"34188e0e77440001e52c2631f0ae95b635f17c263e9391bdb07ee4749476fd3c",
"0ff39fbabeb007e714edd602a63dc36436b663551b514695fe2e9dde7c102c57",
"1669df0bebfa5c67e8b110445ebe5213fd736200850c5788f0a49e5d1dd06aa5",
"d3cd41e66be72a4a6e3340d7dcc959252701159bc80fd2fada43adc2f29d9930",
"e17101ab52b477a8b3faf1be0cf9c184ccf... | 1.299992 |
pubchem:743083 | C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1 | 2647fbe3ac033f1ce015de9d1a903194c6cb118181a7c17128f6fb6feb90fd9a | [
"Nc1ccc(O)cc1",
"Cc1ccc(O)c(-n2nc3ccccc3n2)c1",
"CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1",
"CC(C)(CO)C(O)C(=O)NCCC(=O)O",
"CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC",
"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
"CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1"
] | [
"88661e68b4a234cdaa132a0709de878bdcc0588e5862e5f99557e9922b7d7459",
"4cdc9c41d1ac231b81c87b8e4fa0e014e9260a3dced5fba10629c242d0b06846",
"efb7e52f92e714dd88870715be46e81e62eab6fcc0e2841172d22cc11f0a9af3",
"ea40e5ade297aaed49c8ed42407858727ab6f3d1ee95e725dc9f4ae822cd5147",
"e20325838b912aada448a237fff69c6c4f6... | 1.299992 |
pubchem:743083 | CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21 | bb6204221e9f80602699c2ec63179739efaf88738368d3602ce45ede3dd9c230 | [
"Nc1ccc(O)cc1",
"Cc1ccc(O)c(-n2nc3ccccc3n2)c1",
"CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1",
"CC(C)(CO)C(O)C(=O)NCCC(=O)O",
"CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC",
"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
"CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1"
] | [
"88661e68b4a234cdaa132a0709de878bdcc0588e5862e5f99557e9922b7d7459",
"4cdc9c41d1ac231b81c87b8e4fa0e014e9260a3dced5fba10629c242d0b06846",
"efb7e52f92e714dd88870715be46e81e62eab6fcc0e2841172d22cc11f0a9af3",
"ea40e5ade297aaed49c8ed42407858727ab6f3d1ee95e725dc9f4ae822cd5147",
"e20325838b912aada448a237fff69c6c4f6... | 1.29917 |
pubchem:743083 | CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21 | bb6204221e9f80602699c2ec63179739efaf88738368d3602ce45ede3dd9c230 | [
"c1ccc(SCCSc2ccccc2)cc1",
"Nc1ccc(C(=O)O)cc1",
"Cc1cc(=O)oc2cc(N(C)C)ccc12",
"O=C1NC(=O)c2ccccc21",
"CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl",
"CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(C(=O)CO)CC[C@@H]... | [
"a15021c5b97e5a37dd7084f40a27958015e447a5d1e25721035b1c2845abc8d9",
"8729a1ec63890e92fb74c1345324fdfca4db2658b26cae6272937e0f6e48e3e0",
"cc931a087cfcf7f25aa80b6338926fbc69ff6e7d6b50e21f80f292fd35b531ce",
"755cd7d31d8401b962e74bbe70ba1eba510827b7e286dfe8a886867c5ff40ca2",
"f1894dc95a510927368e945b81344eb3b22... | 1.29917 |
pubchem:743083 | CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O | f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9 | [
"c1ccc(SCCSc2ccccc2)cc1",
"Nc1ccc(C(=O)O)cc1",
"Cc1cc(=O)oc2cc(N(C)C)ccc12",
"O=C1NC(=O)c2ccccc21",
"CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl",
"CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(C(=O)CO)CC[C@@H]... | [
"a15021c5b97e5a37dd7084f40a27958015e447a5d1e25721035b1c2845abc8d9",
"8729a1ec63890e92fb74c1345324fdfca4db2658b26cae6272937e0f6e48e3e0",
"cc931a087cfcf7f25aa80b6338926fbc69ff6e7d6b50e21f80f292fd35b531ce",
"755cd7d31d8401b962e74bbe70ba1eba510827b7e286dfe8a886867c5ff40ca2",
"f1894dc95a510927368e945b81344eb3b22... | 1.297212 |
pubchem:743083 | CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O | f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9 | [
"O=C(CC(=O)c1ccccc1)c1ccccc1",
"CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C",
"Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]",
"CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C",
"S=c1[nH]cnc2[nH]cnc12",
"C[C... | [
"3fc5ebc93b235df83c2921efef8d587ff4a35897a7762d31ee219e02133bf614",
"a9cdbae5778c0aea2e8e333af0efcc96c55b75afdab96a12595ab23288110ea7",
"b78f818608268820d131e2fa0080795c860956f9a5cbae94bf44d39cc1dc6a3e",
"4e4a6739e97b2faff9416fe14436432c91ea4840de4907baf965c7e864410203",
"8e8ec6a247a18131dafaa5c3d7bfe55c7ba... | 1.297212 |
pubchem:743083 | C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl | 69527d8f4b59f89b535dd60e5755b7c519b9ea9b7100ae768afbe5587a4082bf | [
"O=C(CC(=O)c1ccccc1)c1ccccc1",
"CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C",
"Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]",
"CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C",
"S=c1[nH]cnc2[nH]cnc12",
"C[C... | [
"3fc5ebc93b235df83c2921efef8d587ff4a35897a7762d31ee219e02133bf614",
"a9cdbae5778c0aea2e8e333af0efcc96c55b75afdab96a12595ab23288110ea7",
"b78f818608268820d131e2fa0080795c860956f9a5cbae94bf44d39cc1dc6a3e",
"4e4a6739e97b2faff9416fe14436432c91ea4840de4907baf965c7e864410203",
"8e8ec6a247a18131dafaa5c3d7bfe55c7ba... | 1.29708 |
pubchem:743083 | C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl | 69527d8f4b59f89b535dd60e5755b7c519b9ea9b7100ae768afbe5587a4082bf | [
"CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C",
"C[C@]12CC[C@@H]3c4ccc(O)cc4C=CC3[C@@H]1CCC2=O",
"Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C",
"COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2",
"Clc1ccccc1-c1nc... | [
"e19468d4ac140aa3ce503fc1add8f4406df6e16c894fb85d22066420ec98f64f",
"fbc096550fe371d9b8e0202dd583c6be16e506804c819caef3c1c8cfe5fd9c8b",
"d53dbe15ba87e13a6af3948f6e26034cc231608b1c6ec05b1b5a16180233fd69",
"b3e07b9153f553828514678ceee9a74a5f21aed02468527240ca6267ccf6ffa0",
"5ce4e7eeb85f84b8e9660ed4fe83ddb9bde... | 1.29708 |
pubchem:743083 | Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1 | 0e3b9ebff99986acef073aa4415ff72ffbca0def13f73bb7c86f4b67ddb3b288 | [
"CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C",
"C[C@]12CC[C@@H]3c4ccc(O)cc4C=CC3[C@@H]1CCC2=O",
"Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C",
"COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2",
"Clc1ccccc1-c1nc... | [
"e19468d4ac140aa3ce503fc1add8f4406df6e16c894fb85d22066420ec98f64f",
"fbc096550fe371d9b8e0202dd583c6be16e506804c819caef3c1c8cfe5fd9c8b",
"d53dbe15ba87e13a6af3948f6e26034cc231608b1c6ec05b1b5a16180233fd69",
"b3e07b9153f553828514678ceee9a74a5f21aed02468527240ca6267ccf6ffa0",
"5ce4e7eeb85f84b8e9660ed4fe83ddb9bde... | 1.295837 |
pubchem:743083 | Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1 | 0e3b9ebff99986acef073aa4415ff72ffbca0def13f73bb7c86f4b67ddb3b288 | [
"O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O",
"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO",
"CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1",
"C=... | [
"3198af504b654df01dcd469bc6e67698dc46cfc24cb4ae144857c15cc13a8be2",
"33936a67f5b14ad90d333399e9880bdc41009d4801a6f6964415a43136ea24a7",
"6226b25bcd12d99bcfd18b93ddcfabb31a575b7256c15e2817af6a3fec5a02b9",
"2cb874a5df4868e37b93578ae7c62568959e8ae83d2b4ff80dfddbd3668a908e",
"7cacba2e5b8e1c15983b235a62c0d5a9ad3... | 1.295837 |
pubchem:743083 | NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 | 3a17dbd880d3d376012bc14142e80b89b38e9570947a2cae67e238786ad40d01 | [
"O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O",
"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO",
"CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1",
"C=... | [
"3198af504b654df01dcd469bc6e67698dc46cfc24cb4ae144857c15cc13a8be2",
"33936a67f5b14ad90d333399e9880bdc41009d4801a6f6964415a43136ea24a7",
"6226b25bcd12d99bcfd18b93ddcfabb31a575b7256c15e2817af6a3fec5a02b9",
"2cb874a5df4868e37b93578ae7c62568959e8ae83d2b4ff80dfddbd3668a908e",
"7cacba2e5b8e1c15983b235a62c0d5a9ad3... | 1.294168 |
pubchem:743083 | NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 | 3a17dbd880d3d376012bc14142e80b89b38e9570947a2cae67e238786ad40d01 | [
"N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F",
"CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F",
"O=S(=O)(O)CCN1CCN(CCO)CC1",
"O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1",
"CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1",
"Cc1cnc(NC(=O)C... | [
"00c0ff08147b749781c773fc79ff9cabf859bae59a700c39d200935cde629527",
"92ae096c9460d32d1ea3b820c9164cfa7f0b87ac51fd00e2566ac62acd153d25",
"3ce02b646a88a2d9cc5d4a90327a61751515cd44b9705493f0373511f924d67e",
"05d7a12aadd8163ce2cbb7e30a9575bcaf15e0a0eff1ee8a9b563a33e9768a04",
"f6a64d51a6172ca6fdb8e68d723aca26fe6... | 1.294168 |
pubchem:743083 | Oc1cccc2cccnc12 | 64ea0c1a0edd331ccac8b074f3c1703eab63512bec5f34e27a79dcf899bf954f | [
"N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F",
"CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F",
"O=S(=O)(O)CCN1CCN(CCO)CC1",
"O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1",
"CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1",
"Cc1cnc(NC(=O)C... | [
"00c0ff08147b749781c773fc79ff9cabf859bae59a700c39d200935cde629527",
"92ae096c9460d32d1ea3b820c9164cfa7f0b87ac51fd00e2566ac62acd153d25",
"3ce02b646a88a2d9cc5d4a90327a61751515cd44b9705493f0373511f924d67e",
"05d7a12aadd8163ce2cbb7e30a9575bcaf15e0a0eff1ee8a9b563a33e9768a04",
"f6a64d51a6172ca6fdb8e68d723aca26fe6... | 1.292125 |
pubchem:743083 | Oc1cccc2cccnc12 | 64ea0c1a0edd331ccac8b074f3c1703eab63512bec5f34e27a79dcf899bf954f | [
"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 |
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