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:720719 | CCCCC(=O)OCC(=O)C1[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@]12C | 3e85e44a72b58592bd4dbd4ffd39650974644958af5c9b4f044c5984421b3350 | [
"CCOc1ccc(NC(C)=O)cc1",
"CCC=O",
"C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C",
"CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1",
"CC(=O)C1CCCCC1=O",
"O=C(Nc1ccccc1)c1ccccc1I",
"CCCCCc1ccc(N)cc1"
] | [
"6c1443c8d080bfb7e5a0940b83e028f5316e273e0a724dc99be9f1fb86a99441",
"e8162b65072ddaa7a0c80f46f0f71600fa5c94052a992ef04bea458c7f0d8eec",
"243734601eba6b6a0dc7665d92f2b5e9cb1bb8dc0151c9f5a3e369152cae981d",
"255d2a14dd831fe2ead4bceae0e22bb543d1f5242cc1ef844eab5f1f5460de04",
"250c05e9e8385a8ea419bb4589527b533b0... | 1.360156 |
pubchem:720719 | CCCCC(=O)OCC(=O)C1[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@]12C | 3e85e44a72b58592bd4dbd4ffd39650974644958af5c9b4f044c5984421b3350 | [
"O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12",
"CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1",
"Cc1cccc(C)c1O",
"S=C(S)NCCNC(=S)S",
"CC(=O)SCc1ccco1",
"C=CCOc1nc(OCC=C)nc(OCC=C)n1",
"CC(O)CN(CC(C)O)CC(C)O"
] | [
"6eeea66fe563b848282ab169334eee23e7e2581b8c2e57d188c606b4c313ab21",
"0b4e08858c71395164b6ca0fa111e4b5bde0a591ef9e7d21569c05a4b8d23c6a",
"637d03ff9811d980cfd46d49bf50db1c93a9f2afc71e8032e96f72d93e0f0517",
"8b2f276bfde16085ee4800446d914b7c60ec94a869a7560c836838f45d1526ee",
"f3f5dca994a2c1a336b228e47f8c66863d5... | 1.360156 |
pubchem:720719 | 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 | 56ec420e1fb0fd9374e0b53eace8c860f5e4ff9861b35cbbc6cbc66fc227bd2d | [
"O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12",
"CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1",
"Cc1cccc(C)c1O",
"S=C(S)NCCNC(=S)S",
"CC(=O)SCc1ccco1",
"C=CCOc1nc(OCC=C)nc(OCC=C)n1",
"CC(O)CN(CC(C)O)CC(C)O"
] | [
"6eeea66fe563b848282ab169334eee23e7e2581b8c2e57d188c606b4c313ab21",
"0b4e08858c71395164b6ca0fa111e4b5bde0a591ef9e7d21569c05a4b8d23c6a",
"637d03ff9811d980cfd46d49bf50db1c93a9f2afc71e8032e96f72d93e0f0517",
"8b2f276bfde16085ee4800446d914b7c60ec94a869a7560c836838f45d1526ee",
"f3f5dca994a2c1a336b228e47f8c66863d5... | 1.35867 |
pubchem:720719 | 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 | 56ec420e1fb0fd9374e0b53eace8c860f5e4ff9861b35cbbc6cbc66fc227bd2d | [
"CN1CCC[C@H]1c1cccnc1",
"Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1",
"Cc1ncsc1CCCl",
"CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",... | [
"5066d3f93e7e1928acc741d2ea13f1dde92158e80018358f38e3274b1de2cedc",
"f0aee7a83e19d05e462536a9de1b11ed66bc5a35e2a615e9e6c9c248b561c3c0",
"dce251ab7a47fbe1034e1b74197e0508465e4057a967a493489b88e183f5bac4",
"1077f659d2519bb1049cea0583f87ae4df463f7cd29a2d4b54f906fdaaf8ea81",
"156b3d55fb55f80079701fd35fd1aafb9c4... | 1.35867 |
pubchem:720719 | CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C | 7631f68351ca768c15e0596ad924f4934c6b951b3b2685323b58873ec52abee3 | [
"CN1CCC[C@H]1c1cccnc1",
"Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1",
"Cc1ncsc1CCCl",
"CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",... | [
"5066d3f93e7e1928acc741d2ea13f1dde92158e80018358f38e3274b1de2cedc",
"f0aee7a83e19d05e462536a9de1b11ed66bc5a35e2a615e9e6c9c248b561c3c0",
"dce251ab7a47fbe1034e1b74197e0508465e4057a967a493489b88e183f5bac4",
"1077f659d2519bb1049cea0583f87ae4df463f7cd29a2d4b54f906fdaaf8ea81",
"156b3d55fb55f80079701fd35fd1aafb9c4... | 1.355255 |
pubchem:720719 | CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C | 7631f68351ca768c15e0596ad924f4934c6b951b3b2685323b58873ec52abee3 | [
"COc1ccc([N+](=O)[O-])cc1N",
"Cc1ccc([N+](=O)[O-])c(C)c1",
"CC12CCC(C1)C(C)(C)C2=O",
"CCBr",
"COC(=O)c1cccc(C(=O)OC)c1",
"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O",
"CC(=O)c1cc(C)oc1C"
] | [
"7326abd7636690475057c28834978af1e8460a3e358c6ba58ec94e6ff2a5c60c",
"0ba4ff29fe6c8a2544df03383cd556a8104a092ac43a1cdb81d5251dfd14163b",
"55a0d5b4401167e8fe485b5888a1d89f43b05de517081fbf3de3bff7e8a7f4ec",
"038fe59d5ce46a634e53020d818532bc881aefbaa589e70b4d7da1d58641ae27",
"8989e9e598b0c60a89c5e758d392a558c01... | 1.355255 |
pubchem:720719 | 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 | f165174b6fd69c49543b2199711aec4c5cc9e92014a05d41bbeb71d82acc3026 | [
"COc1ccc([N+](=O)[O-])cc1N",
"Cc1ccc([N+](=O)[O-])c(C)c1",
"CC12CCC(C1)C(C)(C)C2=O",
"CCBr",
"COC(=O)c1cccc(C(=O)OC)c1",
"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O",
"CC(=O)c1cc(C)oc1C"
] | [
"7326abd7636690475057c28834978af1e8460a3e358c6ba58ec94e6ff2a5c60c",
"0ba4ff29fe6c8a2544df03383cd556a8104a092ac43a1cdb81d5251dfd14163b",
"55a0d5b4401167e8fe485b5888a1d89f43b05de517081fbf3de3bff7e8a7f4ec",
"038fe59d5ce46a634e53020d818532bc881aefbaa589e70b4d7da1d58641ae27",
"8989e9e598b0c60a89c5e758d392a558c01... | 1.354045 |
pubchem:720719 | 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 | f165174b6fd69c49543b2199711aec4c5cc9e92014a05d41bbeb71d82acc3026 | [
"OCCCCO",
"CC1=CC(=O)NS(=O)(=O)O1",
"CN(C)C1C(=O)C(C(=O)NCNC(CCCCN)C(=O)O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12",
"CCCCC(CC)COCCO",
"Cc1ccc(N)c(C)c1",
"C=CC(C)(CCC=C(C)C)OC(=O)C(C)C",
"Cc1nc(C)c(C)nc1C"
] | [
"ed163ee7ba76b1e7104aa03df4e17a7c5d4ad5461513a3bfcee8d3f9111fde5c",
"ebcfec7ca31af9da1eef5c1fbbd53333047c3443c3b4a52e57377cb31bd3c313",
"3eb49c2e253ec11b2b5eef2371125b3308695bf9e7a909da78740c9304b187c8",
"b5b9c172edd323e1bce9659314d38736c3db17e18292cabf38d53ea869f9cc53",
"45aebed1017d81f74ba8099adb8469c246a... | 1.354045 |
pubchem:720719 | 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 | 244d0a5ca4b1077ec36e9945c2c3a91467d9c50a2f4129fb67879e341e89ef58 | [
"OCCCCO",
"CC1=CC(=O)NS(=O)(=O)O1",
"CN(C)C1C(=O)C(C(=O)NCNC(CCCCN)C(=O)O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12",
"CCCCC(CC)COCCO",
"Cc1ccc(N)c(C)c1",
"C=CC(C)(CCC=C(C)C)OC(=O)C(C)C",
"Cc1nc(C)c(C)nc1C"
] | [
"ed163ee7ba76b1e7104aa03df4e17a7c5d4ad5461513a3bfcee8d3f9111fde5c",
"ebcfec7ca31af9da1eef5c1fbbd53333047c3443c3b4a52e57377cb31bd3c313",
"3eb49c2e253ec11b2b5eef2371125b3308695bf9e7a909da78740c9304b187c8",
"b5b9c172edd323e1bce9659314d38736c3db17e18292cabf38d53ea869f9cc53",
"45aebed1017d81f74ba8099adb8469c246a... | 1.351411 |
pubchem:720719 | 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 | 244d0a5ca4b1077ec36e9945c2c3a91467d9c50a2f4129fb67879e341e89ef58 | [
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC",
"Cc1ccccc1N",
"COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1",
"CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1",
"CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N",
"COc1nc(C)nc(N)n1",
"C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)... | [
"210d401ddcbbb74bb311528684923f34c7172f39ed11283d93189c4919d0ccf4",
"ab9139a165f23db4eafa84ae6489859afeebd5b0462641f4799dea5626f34c54",
"60410873561b888747df7e44b0cebe17dbe7bd919d3485a1513c699466c35137",
"156a0932313ff5f662ff77969686e779655dcd6d152ce9b9eaac2be9d71a8078",
"56c88699168f2fd98f5315de5845d464931... | 1.351411 |
pubchem:720719 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 9f09c431f39b4d7ca96ae77891f5e666da92e411cd7f7d6fb689062a6d61332d | [
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC",
"Cc1ccccc1N",
"COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1",
"CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1",
"CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N",
"COc1nc(C)nc(N)n1",
"C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)... | [
"210d401ddcbbb74bb311528684923f34c7172f39ed11283d93189c4919d0ccf4",
"ab9139a165f23db4eafa84ae6489859afeebd5b0462641f4799dea5626f34c54",
"60410873561b888747df7e44b0cebe17dbe7bd919d3485a1513c699466c35137",
"156a0932313ff5f662ff77969686e779655dcd6d152ce9b9eaac2be9d71a8078",
"56c88699168f2fd98f5315de5845d464931... | 1.351366 |
pubchem:720719 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 9f09c431f39b4d7ca96ae77891f5e666da92e411cd7f7d6fb689062a6d61332d | [
"CCCCCCCCCCCCCCCCCCn1cc[n+](C)c1",
"C=CN1CCCC1=O",
"Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O",
"CC1(CO)CN(c2ccccc2)NC1=O",
"CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C",
"COC(=O)c1ccccc1C(=O)OC",
"COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O"
] | [
"c7a2c8838ce524a717e7d37b186df90d1de0fc9ac30dc41dbdf26ea03744bac2",
"502bd23f3ce8c835b131e7e4662b340f306343a9ef9eb0eb51ae1981a456c360",
"f3edec8ec3dbf3daef11536cf3e03d2def87b92f4bb03bf4e5950c645c9fe387",
"b9f62ce9ff5d879093dfea000c051b1b85130c7c6cb1fb6f8bc09442f8c27bb8",
"537909939d972fe372636d70e1330b9872a... | 1.351366 |
pubchem:720719 | COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | dc5656225fa807ae1b108fc5db5718a8f1a0d78ebf21dca91e24b73641d0a621 | [
"CCCCCCCCCCCCCCCCCCn1cc[n+](C)c1",
"C=CN1CCCC1=O",
"Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O",
"CC1(CO)CN(c2ccccc2)NC1=O",
"CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C",
"COC(=O)c1ccccc1C(=O)OC",
"COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O"
] | [
"c7a2c8838ce524a717e7d37b186df90d1de0fc9ac30dc41dbdf26ea03744bac2",
"502bd23f3ce8c835b131e7e4662b340f306343a9ef9eb0eb51ae1981a456c360",
"f3edec8ec3dbf3daef11536cf3e03d2def87b92f4bb03bf4e5950c645c9fe387",
"b9f62ce9ff5d879093dfea000c051b1b85130c7c6cb1fb6f8bc09442f8c27bb8",
"537909939d972fe372636d70e1330b9872a... | 1.350811 |
pubchem:720719 | COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | dc5656225fa807ae1b108fc5db5718a8f1a0d78ebf21dca91e24b73641d0a621 | [
"CC1(C)Cc2cccc(N)c2O1",
"Cc1c(Cl)cccc1Nc1ncccc1C(=O)O",
"C=CCOC(=O)CCCCCC",
"O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl",
"CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O",
"CC1C(=O)C[C@]2(C(C)C)C[C@H]12",
"c1ccc(CCCc2ccccn2)cc1"
] | [
"4248465908d8d0089a2a029b6e57a1d445012dea9da8e24220c0484d2d8ad8b9",
"f0eb5aad49ab5b1267d3715dc2c7e213fa4721a4ddccda9b8fda20993a12bc87",
"c63ec018d728e790de8defed32545ee1c34b97d1c49f4b95b15498955d749ac6",
"0a66e5bd18d32afda95972dd54042418a4e6114604c53ed6078d4431a80973d5",
"713bea2d4c7e336ad6648f1ec43f65312df... | 1.350811 |
pubchem:720719 | 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)C1C(=O)CO | f26921b113bea8016b81af3eb197fa205008ff3e17de54dd9df2de3fac8b21e6 | [
"CC1(C)Cc2cccc(N)c2O1",
"Cc1c(Cl)cccc1Nc1ncccc1C(=O)O",
"C=CCOC(=O)CCCCCC",
"O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl",
"CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O",
"CC1C(=O)C[C@]2(C(C)C)C[C@H]12",
"c1ccc(CCCc2ccccn2)cc1"
] | [
"4248465908d8d0089a2a029b6e57a1d445012dea9da8e24220c0484d2d8ad8b9",
"f0eb5aad49ab5b1267d3715dc2c7e213fa4721a4ddccda9b8fda20993a12bc87",
"c63ec018d728e790de8defed32545ee1c34b97d1c49f4b95b15498955d749ac6",
"0a66e5bd18d32afda95972dd54042418a4e6114604c53ed6078d4431a80973d5",
"713bea2d4c7e336ad6648f1ec43f65312df... | 1.350711 |
pubchem:720719 | 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)C1C(=O)CO | f26921b113bea8016b81af3eb197fa205008ff3e17de54dd9df2de3fac8b21e6 | [
"Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1",
"CCCCCCCCN(C)CCCCCCCC",
"COc1cc(OC)cc(OC)c1",
"O=C(Cl)c1ccc(C(=O)Cl)cc1",
"OCC1(CO)COCOC1",
"CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1",
"CC(C)CC(C)N"
] | [
"c0fbd0b5fcf30c1a1c34d2938d539e524aca8978599c790feaf8ac8c3f6484f9",
"c316cf4e361d81c87cad098bc5151ccf54489fab70596cc0be65500a20b09539",
"833ff032d7d8950f878d3313132696320bf30e6d9f00f3c79f7c062d16ae2a55",
"e878a3b989c0dc0c11dc2b051d7f2307bf31ad3e95491988f6282a4439355911",
"f3c7fa85da524d06750d02c23ac16d64aac... | 1.350711 |
pubchem:720719 | C=C1C[C@H]2C3=CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O | d6a84dbe9f03586c8e19a6d28624c71cf6a70fc0762eec79935a990b4cd3b872 | [
"Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1",
"CCCCCCCCN(C)CCCCCCCC",
"COc1cc(OC)cc(OC)c1",
"O=C(Cl)c1ccc(C(=O)Cl)cc1",
"OCC1(CO)COCOC1",
"CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1",
"CC(C)CC(C)N"
] | [
"c0fbd0b5fcf30c1a1c34d2938d539e524aca8978599c790feaf8ac8c3f6484f9",
"c316cf4e361d81c87cad098bc5151ccf54489fab70596cc0be65500a20b09539",
"833ff032d7d8950f878d3313132696320bf30e6d9f00f3c79f7c062d16ae2a55",
"e878a3b989c0dc0c11dc2b051d7f2307bf31ad3e95491988f6282a4439355911",
"f3c7fa85da524d06750d02c23ac16d64aac... | 1.350586 |
pubchem:720719 | C=C1C[C@H]2C3=CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O | d6a84dbe9f03586c8e19a6d28624c71cf6a70fc0762eec79935a990b4cd3b872 | [
"CCc1ccc(C=O)cc1",
"COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1",
"CN1CCN(CC/C=C2\\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1",
"OC1CCCCC1c1ccccc1",
"CO[C@@]1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21",
"CNC(=O)/C=C(\\C)OP(=O)(OC)OC",
"CC(C)(C)c1ccccc1"
] | [
"6a8b7f7b3eecf5d5c1579e78bc8933be567dccba17ca5f3b3795b076dd159fa8",
"186cb550e923db62e7e7b1b9e40f423439073a3e6a22c3a0fad9eae50caa7e73",
"34440f039b7e4a164f9779ced84a51103dcfb2f01c043c20ba52024490d12a77",
"8dddc907c0829ef922a0dfd95ed452b26cf2962f5631f595eeb2afafc17ef5bb",
"6565891afbf567b9f5f3260173f3a6ce255... | 1.350586 |
pubchem:720719 | C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1C(=O)COC(=O)C(C)(C)C | 100a9d99f970d86e996eeae114ff8a14c5d2096ba8840a4370704a92690c6c09 | [
"CCc1ccc(C=O)cc1",
"COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1",
"CN1CCN(CC/C=C2\\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1",
"OC1CCCCC1c1ccccc1",
"CO[C@@]1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21",
"CNC(=O)/C=C(\\C)OP(=O)(OC)OC",
"CC(C)(C)c1ccccc1"
] | [
"6a8b7f7b3eecf5d5c1579e78bc8933be567dccba17ca5f3b3795b076dd159fa8",
"186cb550e923db62e7e7b1b9e40f423439073a3e6a22c3a0fad9eae50caa7e73",
"34440f039b7e4a164f9779ced84a51103dcfb2f01c043c20ba52024490d12a77",
"8dddc907c0829ef922a0dfd95ed452b26cf2962f5631f595eeb2afafc17ef5bb",
"6565891afbf567b9f5f3260173f3a6ce255... | 1.349383 |
pubchem:720719 | C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1C(=O)COC(=O)C(C)(C)C | 100a9d99f970d86e996eeae114ff8a14c5d2096ba8840a4370704a92690c6c09 | [
"OCCOc1ccc(OCCO)cc1",
"CC(=O)c1c(C)cc(C(C)(C)C)cc1C",
"O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21",
"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1",
"O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O",
"COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3",
"CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC"
] | [
"8cce78df94c6385b1e3459915fba8079e4cd9385b987821e220065608c6ed8a3",
"e8a5bbfafd232cb62011d6bb8bc48eed0c605178d9807f61520a5dd34669b9a0",
"de3980893afa3def58636098237bd438786fd87ca3663d4354f1df67495ef3c1",
"00ffdeb4a5ae34db60a5e268341b6fd0987c0aed667ec37cb98aaccb7055a7c9",
"a940b1f847c8ad52f0a366cfb924819a892... | 1.349383 |
pubchem:720719 | CC(=O)OCC(=O)[C@@]12OC3(CCCC3)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 | dcdc3e806aa0a5fb61119133c3cea9d8f4f614665b66e29b35386ad200125538 | [
"OCCOc1ccc(OCCO)cc1",
"CC(=O)c1c(C)cc(C(C)(C)C)cc1C",
"O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21",
"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1",
"O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O",
"COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3",
"CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC"
] | [
"8cce78df94c6385b1e3459915fba8079e4cd9385b987821e220065608c6ed8a3",
"e8a5bbfafd232cb62011d6bb8bc48eed0c605178d9807f61520a5dd34669b9a0",
"de3980893afa3def58636098237bd438786fd87ca3663d4354f1df67495ef3c1",
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"a940b1f847c8ad52f0a366cfb924819a892... | 1.347378 |
pubchem:720719 | CC(=O)OCC(=O)[C@@]12OC3(CCCC3)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 | dcdc3e806aa0a5fb61119133c3cea9d8f4f614665b66e29b35386ad200125538 | [
"CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3",
"CCCCCC#CC(=O)OC",
"COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl",
"C1CCCNCCC1",
"CC1OC1C1CCC2(C)OC2C1",
"O=C1CCC(C(=O)N2CCCCC2)N1",
"CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O"
] | [
"a54906010fba22462bb03d0d44d9f4a3d3f32a14de90410093c0b6aa8030a199",
"d93bf56a09e3634f1967670503535e6a45391cc8b3e8e5c968bdea8c8b7fad84",
"4a103b7262d61e5334a15c8ea28494f2e13b71a619ceb49da17feb8237d21255",
"d15476494a0d85af336c509eb4c9850714d789664b872a5f937578b0ea8f1bc3",
"a663d1fb1ce1e7bb016e9f01c049422c0fb... | 1.347378 |
pubchem:720719 | CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C | 501d3dad255a42cb1a6cb11fc6d0515e181c1b786506b002d46677ab97a3872b | [
"CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3",
"CCCCCC#CC(=O)OC",
"COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl",
"C1CCCNCCC1",
"CC1OC1C1CCC2(C)OC2C1",
"O=C1CCC(C(=O)N2CCCCC2)N1",
"CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O"
] | [
"a54906010fba22462bb03d0d44d9f4a3d3f32a14de90410093c0b6aa8030a199",
"d93bf56a09e3634f1967670503535e6a45391cc8b3e8e5c968bdea8c8b7fad84",
"4a103b7262d61e5334a15c8ea28494f2e13b71a619ceb49da17feb8237d21255",
"d15476494a0d85af336c509eb4c9850714d789664b872a5f937578b0ea8f1bc3",
"a663d1fb1ce1e7bb016e9f01c049422c0fb... | 1.346605 |
pubchem:720719 | CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C | 501d3dad255a42cb1a6cb11fc6d0515e181c1b786506b002d46677ab97a3872b | [
"CC(C)OC(=O)Nc1cccc(Cl)c1",
"Cc1cc(N)c(S(=O)(=O)O)cc1Cl",
"Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N",
"Nc1ccc(-c2ccccc2)cc1",
"CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1",
"O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12",
"COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5"
] | [
"82860ae91f697f139dd0fa8f3118ebc3718f7e157ce50937a8449874916a135f",
"606a643fc9a6ef52783704df1689ee441bb9c007bfc42511a1b7bc9743015dd3",
"dbea805364da93a23715f2edad054b795f8c69c173ad25d8ce877a5d1dc5a205",
"4415d6ae6cfb96323491554f426f2394dff1ea35866761480ecc8e88bbbf7c7c",
"73a6c176e4f8f4dc53dfbca5bed3b7d5656... | 1.346605 |
pubchem:720719 | CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 67b2e17279448f8c5fa0d15ff9d5a2e165b0cbd1f674df9861354fd3f0bb2459 | [
"CC(C)OC(=O)Nc1cccc(Cl)c1",
"Cc1cc(N)c(S(=O)(=O)O)cc1Cl",
"Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N",
"Nc1ccc(-c2ccccc2)cc1",
"CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1",
"O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12",
"COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5"
] | [
"82860ae91f697f139dd0fa8f3118ebc3718f7e157ce50937a8449874916a135f",
"606a643fc9a6ef52783704df1689ee441bb9c007bfc42511a1b7bc9743015dd3",
"dbea805364da93a23715f2edad054b795f8c69c173ad25d8ce877a5d1dc5a205",
"4415d6ae6cfb96323491554f426f2394dff1ea35866761480ecc8e88bbbf7c7c",
"73a6c176e4f8f4dc53dfbca5bed3b7d5656... | 1.344045 |
pubchem:720719 | CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 67b2e17279448f8c5fa0d15ff9d5a2e165b0cbd1f674df9861354fd3f0bb2459 | [
"CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C",
"COC(C)(C)C",
"CN(C)CCN(Cc1cccs1)c1ccccn1",
"CCOc1ccc(N)cc1",
"O=C1CCCCCCCCCCCC(=O)OCCO1",
"CCCCOP(=O)(OCCCC)OCCCC",
"CCCOc1ccccc1-c1nc(=O)c2[nH]nnc2[nH]1"
] | [
"631e5552f145334c1ed7a886391ec56e6304ea683791baf4a6d02e68f9568471",
"b58632b336170bd85058dd8b659f436f1de4e4e45924b31f729bc82bd8fa1ae5",
"fedafadede303ee5c3387f20525547822bb3e24e59c1ae3e0f7c69fa181ae2f7",
"8f2e183d6fbd70f0f8de35837f2d5a59d1a673bf2406bc73254777371240e375",
"19e73e4152d6e87efdd2b609420eb18bd54... | 1.344045 |
pubchem:720719 | 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 | adc7323bc62220f8904a8affae982a0c12e8bbcce7bf3eac2e5e0e414e0e6a6b | [
"CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C",
"COC(C)(C)C",
"CN(C)CCN(Cc1cccs1)c1ccccn1",
"CCOc1ccc(N)cc1",
"O=C1CCCCCCCCCCCC(=O)OCCO1",
"CCCCOP(=O)(OCCCC)OCCCC",
"CCCOc1ccccc1-c1nc(=O)c2[nH]nnc2[nH]1"
] | [
"631e5552f145334c1ed7a886391ec56e6304ea683791baf4a6d02e68f9568471",
"b58632b336170bd85058dd8b659f436f1de4e4e45924b31f729bc82bd8fa1ae5",
"fedafadede303ee5c3387f20525547822bb3e24e59c1ae3e0f7c69fa181ae2f7",
"8f2e183d6fbd70f0f8de35837f2d5a59d1a673bf2406bc73254777371240e375",
"19e73e4152d6e87efdd2b609420eb18bd54... | 1.343589 |
pubchem:720719 | 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 | adc7323bc62220f8904a8affae982a0c12e8bbcce7bf3eac2e5e0e414e0e6a6b | [
"O=C(/C=C/c1ccccc1)OCc1ccccc1",
"NCc1cccc(CN)c1",
"O=C(O)Cc1c[nH]c2ccccc12",
"CCC(=O)c1c(O)cc(O)cc1O",
"CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12",
"CC(C)(C)N(CCO)CCO",
"C[N+](C)(C)CC(O)CCl"
] | [
"24637718bf14eaddd6b68b97d02d6dd8e016235de6a9475638b24ddfb0067275",
"c7c63df1a42eac8a5cd97ff6f04ce2673b0997633d1dccc16b84f1cd36e2b0d6",
"c60a7e4a016ee82a449f1c5891d57702461796fc3eeb1cef9950b0e641f8cf8c",
"8876edb384ccf0fbbc7bdaea1e9ed0412062940733c08e344140c81c5401ac22",
"7345c5970c5145a0073109412cb32551a56... | 1.343589 |
pubchem:720719 | 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 | 174798e19b6989a9f6721b2acaa2eed1b6b93008c93de0ebd3eed596cec463a3 | [
"O=C(/C=C/c1ccccc1)OCc1ccccc1",
"NCc1cccc(CN)c1",
"O=C(O)Cc1c[nH]c2ccccc12",
"CCC(=O)c1c(O)cc(O)cc1O",
"CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12",
"CC(C)(C)N(CCO)CCO",
"C[N+](C)(C)CC(O)CCl"
] | [
"24637718bf14eaddd6b68b97d02d6dd8e016235de6a9475638b24ddfb0067275",
"c7c63df1a42eac8a5cd97ff6f04ce2673b0997633d1dccc16b84f1cd36e2b0d6",
"c60a7e4a016ee82a449f1c5891d57702461796fc3eeb1cef9950b0e641f8cf8c",
"8876edb384ccf0fbbc7bdaea1e9ed0412062940733c08e344140c81c5401ac22",
"7345c5970c5145a0073109412cb32551a56... | 1.342245 |
pubchem:720719 | 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 | 174798e19b6989a9f6721b2acaa2eed1b6b93008c93de0ebd3eed596cec463a3 | [
"CC(C)COC(=O)c1ccc(O)cc1",
"c1ccc(Sc2ccccc2)cc1",
"CC(C)(C)C1CCC(=O)CC1",
"Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1",
"c1ccc(C2(N3CCCC3)CCCCC2)cc1",
"CC(C)(C)c1ccc(C(=O)O)cc1",
"COc1ccc(C(C)=O)cc1"
] | [
"10f8b062dfee31b70517860df6f1ef85c6bbed4a1e813c31b70c27876f6a18c0",
"debd7abf26c40eab0a14e9641a859cedae6e1286c325b0e1df309faa14ff1d4c",
"0c0040d4ebd87ab68449a4a1bc3e5acffdcad92d4f719db6cfaec8b8c88255ed",
"de4af25b1ec0abd864f24bf737574f81f3a567e089eaa1ba3a2daf6eeed6173f",
"55f8d1fe46ec3e569802f8725bf3c587a29... | 1.342245 |
pubchem:720719 | C=C1CC2C3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O | 59f9669f93365a39ab8cc41f7d162b4c505165304ebaa1e8f18832cab473f63c | [
"CC(C)COC(=O)c1ccc(O)cc1",
"c1ccc(Sc2ccccc2)cc1",
"CC(C)(C)C1CCC(=O)CC1",
"Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1",
"c1ccc(C2(N3CCCC3)CCCCC2)cc1",
"CC(C)(C)c1ccc(C(=O)O)cc1",
"COc1ccc(C(C)=O)cc1"
] | [
"10f8b062dfee31b70517860df6f1ef85c6bbed4a1e813c31b70c27876f6a18c0",
"debd7abf26c40eab0a14e9641a859cedae6e1286c325b0e1df309faa14ff1d4c",
"0c0040d4ebd87ab68449a4a1bc3e5acffdcad92d4f719db6cfaec8b8c88255ed",
"de4af25b1ec0abd864f24bf737574f81f3a567e089eaa1ba3a2daf6eeed6173f",
"55f8d1fe46ec3e569802f8725bf3c587a29... | 1.341267 |
pubchem:720719 | C=C1CC2C3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O | 59f9669f93365a39ab8cc41f7d162b4c505165304ebaa1e8f18832cab473f63c | [
"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N",
"COc1cc(C[C@@H](C)N)c(OC)cc1Br",
"CCCN(CCC)N=O",
"Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2",
"[N-]=[N+]=CC(=O)OCC(N)C(=O)O",
"O=c1[nH]c(Cl)c(Cl)cc1Cl",
"O=C(/C=C/c1ccccc1)OCCc1ccccc1"
] | [
"16e594bfca8e0e8563d59176599495b3bc2c65577c2f89fd22be1590841318b8",
"f2f476b09757a281216c2cab68902cb41a9668f6200e5da15832e1e25db3d41e",
"08c6ce441be6a883ee207303a88294a93ca93a97c0b543c2b9ffb292a2ca9e78",
"d04738462de3508fe41c8f197d34a736204500ed027d26015e347c6abaaaab50",
"e69b919f025233df18b31b0e5259611a309... | 1.341267 |
pubchem:720719 | CC1(C)O[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 | a81c4e117a28e14a964284840b4a61a715fb6c8d455dbd7038a6df8f498e5cfa | [
"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N",
"COc1cc(C[C@@H](C)N)c(OC)cc1Br",
"CCCN(CCC)N=O",
"Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2",
"[N-]=[N+]=CC(=O)OCC(N)C(=O)O",
"O=c1[nH]c(Cl)c(Cl)cc1Cl",
"O=C(/C=C/c1ccccc1)OCCc1ccccc1"
] | [
"16e594bfca8e0e8563d59176599495b3bc2c65577c2f89fd22be1590841318b8",
"f2f476b09757a281216c2cab68902cb41a9668f6200e5da15832e1e25db3d41e",
"08c6ce441be6a883ee207303a88294a93ca93a97c0b543c2b9ffb292a2ca9e78",
"d04738462de3508fe41c8f197d34a736204500ed027d26015e347c6abaaaab50",
"e69b919f025233df18b31b0e5259611a309... | 1.339938 |
pubchem:720719 | CC1(C)O[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 | a81c4e117a28e14a964284840b4a61a715fb6c8d455dbd7038a6df8f498e5cfa | [
"CCC(C)C(=O)OCCc1ccccc1",
"C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C",
"C=CCOCC(CO)(COCC=C)COCC=C",
"CC(O)c1ccccc1",
"C[C@@H](Cc1ccccc1)N(C)C",
"O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21",
"N=C(N)N1CCc2ccccc2C1"
] | [
"8a94d538e0d10e30f8d1e82ee638d9d0f685efd9cb82f461070ba042401e937b",
"022e5a54c4853dca6b6d8f2ab0c2036f94c83bf2d4e0c5765112aa9d41646b79",
"60de6d96c3d0525c587fb350a6e68fd17ac30f6bce7e8358672e2c8a5af8f931",
"edf995800a313e743f02cc8ce749fbbf680e563e52c6e273b5c82c6a5cc1c9d6",
"9db349a1f38d1f38e37065873596285b358... | 1.339938 |
pubchem:720719 | CC1=C2CC(=O)C=C[C@]2(C)[C@@H]2[C@@H](C1)[C@@H]1CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@@H]2O | 4b5b9d341e4a0643365cf48ebd25f03de4f3e404f6a557f3a7b2099c3b8895e9 | [
"CCC(C)C(=O)OCCc1ccccc1",
"C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C",
"C=CCOCC(CO)(COCC=C)COCC=C",
"CC(O)c1ccccc1",
"C[C@@H](Cc1ccccc1)N(C)C",
"O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21",
"N=C(N)N1CCc2ccccc2C1"
] | [
"8a94d538e0d10e30f8d1e82ee638d9d0f685efd9cb82f461070ba042401e937b",
"022e5a54c4853dca6b6d8f2ab0c2036f94c83bf2d4e0c5765112aa9d41646b79",
"60de6d96c3d0525c587fb350a6e68fd17ac30f6bce7e8358672e2c8a5af8f931",
"edf995800a313e743f02cc8ce749fbbf680e563e52c6e273b5c82c6a5cc1c9d6",
"9db349a1f38d1f38e37065873596285b358... | 1.339226 |
pubchem:720719 | CC1=C2CC(=O)C=C[C@]2(C)[C@@H]2[C@@H](C1)[C@@H]1CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@@H]2O | 4b5b9d341e4a0643365cf48ebd25f03de4f3e404f6a557f3a7b2099c3b8895e9 | [
"CC(C)=CCC/C(C)=C/C(=O)O",
"CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1",
"NC(=O)c1c(Cl)cccc1Cl",
"CCCCC/C=C\\CCC=O",
"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",
"Oc1oc(O)c2c1C... | [
"f1f4dfeadf32929c9152ae620ae55b6e57a28f355033ea617bd8f29f85392063",
"3b3c651be82187f3c97d0e5df9d9cef65293e28295c89ccc42e0805b4d09508f",
"6e7497b0b38121a6ef0042eca7506cdc9e4118152cff7f49d85e266311c391df",
"936581eb7ead251399e77cfa887f237881805fec6d2798651f372e85ae88e404",
"095f7c1c44fc890843221e7dcbc151679b8... | 1.339226 |
pubchem:720719 | 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 | 92ae096c9460d32d1ea3b820c9164cfa7f0b87ac51fd00e2566ac62acd153d25 | [
"CC(C)=CCC/C(C)=C/C(=O)O",
"CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1",
"NC(=O)c1c(Cl)cccc1Cl",
"CCCCC/C=C\\CCC=O",
"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",
"Oc1oc(O)c2c1C... | [
"f1f4dfeadf32929c9152ae620ae55b6e57a28f355033ea617bd8f29f85392063",
"3b3c651be82187f3c97d0e5df9d9cef65293e28295c89ccc42e0805b4d09508f",
"6e7497b0b38121a6ef0042eca7506cdc9e4118152cff7f49d85e266311c391df",
"936581eb7ead251399e77cfa887f237881805fec6d2798651f372e85ae88e404",
"095f7c1c44fc890843221e7dcbc151679b8... | 1.338271 |
pubchem:720719 | 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 | 92ae096c9460d32d1ea3b820c9164cfa7f0b87ac51fd00e2566ac62acd153d25 | [
"CC(C)(C)c1ccc(N)cc1",
"CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1",
"Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1",
"CC(=O)Nc1ccc(N)cc1",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1",
"CC(C)CCCC(C)NC(C)C",
"Cc1ccc(=O)n(-c2ccccc2)c1"
] | [
"58a62bd3cd0b84d9749de0aa1dcbe8e2f7c4ae609e36f3b8c4ce8ac3c1eec989",
"98dbfab26124406f697f796ac9ca5a9cd6c4d2f10bd6d51d35ab796683aa8262",
"67408a6cdc1b6fc2b9e2c483f17eb193e95289a54543b4e8085d74bb5017d3cd",
"421b7b1fd88b1a0a97f67aa6b0f64d058aa39daaeb02d447b3516f2d432583cd",
"8de4a3d1ab055cfe5d0edb5dafd9ec59637... | 1.338271 |
pubchem:720719 | 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 | 7a96964d15f4925f87638744afdea7b487abad73e689920d696768fdb50e013d | [
"CC(C)(C)c1ccc(N)cc1",
"CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1",
"Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1",
"CC(=O)Nc1ccc(N)cc1",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1",
"CC(C)CCCC(C)NC(C)C",
"Cc1ccc(=O)n(-c2ccccc2)c1"
] | [
"58a62bd3cd0b84d9749de0aa1dcbe8e2f7c4ae609e36f3b8c4ce8ac3c1eec989",
"98dbfab26124406f697f796ac9ca5a9cd6c4d2f10bd6d51d35ab796683aa8262",
"67408a6cdc1b6fc2b9e2c483f17eb193e95289a54543b4e8085d74bb5017d3cd",
"421b7b1fd88b1a0a97f67aa6b0f64d058aa39daaeb02d447b3516f2d432583cd",
"8de4a3d1ab055cfe5d0edb5dafd9ec59637... | 1.338033 |
pubchem:720719 | 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 | 7a96964d15f4925f87638744afdea7b487abad73e689920d696768fdb50e013d | [
"CCCCC(=O)O",
"CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1",
"NC(Cc1c[nH]cn1)C(=O)O",
"Clc1ccc(C(Cl)(Cl)Cl)cc1",
"CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C",
"CC1(C)C(=O)N(Cl)C(=O)N1Cl",
"COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1... | [
"1f6e17f209ee6aefc5dd048c07596cdeb123ff1790c40d2a79238f243df8f751",
"72ce441ae6243e0769c297c642d0f2b46a760bfcdb69fa58dae9dc6b168cf73c",
"fb673c9edbc2f6c509c14a12da10308cc8ad4e94c32bc5f3bad448fbaa74f381",
"b1cef776bea87f25e0ef291ad7ea21bf1ce474a54e2cf82f128606689b20315e",
"fb71f2bbd881a3765be92a45e3d4480c754... | 1.338033 |
pubchem:720719 | CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 88dc18382d3959a0e0158119cabc88c9ff230968604f9928d51b79fe1956e52f | [
"CCCCC(=O)O",
"CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1",
"NC(Cc1c[nH]cn1)C(=O)O",
"Clc1ccc(C(Cl)(Cl)Cl)cc1",
"CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C",
"CC1(C)C(=O)N(Cl)C(=O)N1Cl",
"COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1... | [
"1f6e17f209ee6aefc5dd048c07596cdeb123ff1790c40d2a79238f243df8f751",
"72ce441ae6243e0769c297c642d0f2b46a760bfcdb69fa58dae9dc6b168cf73c",
"fb673c9edbc2f6c509c14a12da10308cc8ad4e94c32bc5f3bad448fbaa74f381",
"b1cef776bea87f25e0ef291ad7ea21bf1ce474a54e2cf82f128606689b20315e",
"fb71f2bbd881a3765be92a45e3d4480c754... | 1.337934 |
pubchem:720719 | CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 88dc18382d3959a0e0158119cabc88c9ff230968604f9928d51b79fe1956e52f | [
"N#CSc1ccc(N)c([N+](=O)[O-])c1",
"CCCN(C1CCN(C(=O)C2CCNCC2)CC1)[C@@H]1CCc2ccc(OC)cc2C1",
"COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC",
"Cc1ccc(C#N)cc1",
"CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\\CCCC(=O)O)C(=O)C[C@H]1O",
"Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1",
"CCCCC(CC)COC(=O)CS"
] | [
"40e1809d32f053007501e800c291a84f895311de80adf1fbe551f88206b071f7",
"2dbf422055b1a4f3d11e11bbe92f85c2a408d2e2c6a50184abffd353bb1b3c04",
"798017a9e404dd47235c8d883ad10d6948ab1dfdb167de86e5840662fb9d5b49",
"f1c6353339604ed466df365e5c76a38c1191ca24f423dc8e08eff54780a9fd0c",
"00c05642d6972a8ef4b4a8bff54a943eaf8... | 1.337934 |
pubchem:720719 | 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 | 9b975e5e3d42a4c0979c1e40ce3fbe721a510c0e953b8001c217a2a796ec9c83 | [
"N#CSc1ccc(N)c([N+](=O)[O-])c1",
"CCCN(C1CCN(C(=O)C2CCNCC2)CC1)[C@@H]1CCc2ccc(OC)cc2C1",
"COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC",
"Cc1ccc(C#N)cc1",
"CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\\CCCC(=O)O)C(=O)C[C@H]1O",
"Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1",
"CCCCC(CC)COC(=O)CS"
] | [
"40e1809d32f053007501e800c291a84f895311de80adf1fbe551f88206b071f7",
"2dbf422055b1a4f3d11e11bbe92f85c2a408d2e2c6a50184abffd353bb1b3c04",
"798017a9e404dd47235c8d883ad10d6948ab1dfdb167de86e5840662fb9d5b49",
"f1c6353339604ed466df365e5c76a38c1191ca24f423dc8e08eff54780a9fd0c",
"00c05642d6972a8ef4b4a8bff54a943eaf8... | 1.337557 |
pubchem:720719 | 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 | 9b975e5e3d42a4c0979c1e40ce3fbe721a510c0e953b8001c217a2a796ec9c83 | [
"O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1",
"OCCOc1cccc(OCCO)c1",
"C=CCC1=CC(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC",
"C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C",
"CCCCNC(=O)NCCCC",
"CCCCCCCCCCCC(=O)OC",
"CCCCc... | [
"5de8bf7a7d4dd6382188b20c8db0548598fa8abcabb98c79a191d0b3d93ecaf5",
"1b718a1b303f4f665f5540734c14ad7e678b06b53474539a9d8dcf5940a5a1c7",
"79e6cf44e5f74f59a3936373c0f336167152cc4c1da9de870b4a5711a8e01108",
"168122ab36303795cd3be42abcb877822f79fbe84b0d42505e86a89cf28db147",
"f7412146bf67764c0801c940906650d007c... | 1.337557 |
pubchem:720719 | C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | 015e75260496718091ef83401fd4fd737f2d148f1b8ac80f49a7c43fe32dd5ca | [
"O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1",
"OCCOc1cccc(OCCO)c1",
"C=CCC1=CC(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC",
"C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C",
"CCCCNC(=O)NCCCC",
"CCCCCCCCCCCC(=O)OC",
"CCCCc... | [
"5de8bf7a7d4dd6382188b20c8db0548598fa8abcabb98c79a191d0b3d93ecaf5",
"1b718a1b303f4f665f5540734c14ad7e678b06b53474539a9d8dcf5940a5a1c7",
"79e6cf44e5f74f59a3936373c0f336167152cc4c1da9de870b4a5711a8e01108",
"168122ab36303795cd3be42abcb877822f79fbe84b0d42505e86a89cf28db147",
"f7412146bf67764c0801c940906650d007c... | 1.33716 |
pubchem:720719 | C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | 015e75260496718091ef83401fd4fd737f2d148f1b8ac80f49a7c43fe32dd5ca | [
"CC(C)CCCCCOC(=O)CS",
"C[C@H]1C(=NC(=O)C(NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O",
"CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1",
"O=[N+]([O-])c1ccc(CBr)cc1",
"CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1",
"O=C/C=C/c1ccco1",
"Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1"
] | [
"64f2fd6bf54b768fdafae0a1f201a8b914ae4358e9cc1a44f78e15d1e0b2b575",
"c110ac3bea437351c95233d3f250d0950b35571d3be9acc8224fa0e8bd2c14e2",
"bdc90bfd4873219f64e3c7135449ea0e8be2bf658514ab83e4e3f1f8bba558af",
"c40482a59f2914b71a3143945960ca07de13627146e376f0a90e64e53a286a29",
"2e78e4da99bd69d9e563cddf48f3806dd91... | 1.33716 |
pubchem:720719 | 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 | d2515989ecf4ad25141deac7bb45856c0701f35b841be3b5b36b96bc27eb8647 | [
"CC(C)CCCCCOC(=O)CS",
"C[C@H]1C(=NC(=O)C(NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O",
"CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1",
"O=[N+]([O-])c1ccc(CBr)cc1",
"CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1",
"O=C/C=C/c1ccco1",
"Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1"
] | [
"64f2fd6bf54b768fdafae0a1f201a8b914ae4358e9cc1a44f78e15d1e0b2b575",
"c110ac3bea437351c95233d3f250d0950b35571d3be9acc8224fa0e8bd2c14e2",
"bdc90bfd4873219f64e3c7135449ea0e8be2bf658514ab83e4e3f1f8bba558af",
"c40482a59f2914b71a3143945960ca07de13627146e376f0a90e64e53a286a29",
"2e78e4da99bd69d9e563cddf48f3806dd91... | 1.336366 |
pubchem:720719 | 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 | d2515989ecf4ad25141deac7bb45856c0701f35b841be3b5b36b96bc27eb8647 | [
"COC(=O)/C=C\\C(=O)OC",
"N#CNC#N",
"COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2",
"CC=C(C)C(C)=O",
"C/C=C/C=C/COC(=O)C(C)C",
"CNC(=O)OCC[N+](C)(C)C",
"CNNCc1ccc(C(=O)NC(C)C)cc1"
] | [
"7a5aa5ffa8d8710c8bcd68e468c61f222554e121b061b791ce2938fd688ee36f",
"9bc0d88763ffdc71a7fcd0c3ed997c4e64ba160934b37138a8e13f0b2c900246",
"e8216e9af4fcda58a3e2996fb2434337488be8a201e96528a9bae84e7aa8028d",
"21425dab90cfff9eebbe0caf9e2d4d6c1ac32d88e333677ef38d0b5050ca1c23",
"52204d56dc0b55aaf08d37611a92a6064c5... | 1.336366 |
pubchem:720719 | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 1598c452c2b87c240cce9f00e68568eb2bb4768a5c0ba675c604ab9542bd1a22 | [
"COC(=O)/C=C\\C(=O)OC",
"N#CNC#N",
"COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2",
"CC=C(C)C(C)=O",
"C/C=C/C=C/COC(=O)C(C)C",
"CNC(=O)OCC[N+](C)(C)C",
"CNNCc1ccc(C(=O)NC(C)C)cc1"
] | [
"7a5aa5ffa8d8710c8bcd68e468c61f222554e121b061b791ce2938fd688ee36f",
"9bc0d88763ffdc71a7fcd0c3ed997c4e64ba160934b37138a8e13f0b2c900246",
"e8216e9af4fcda58a3e2996fb2434337488be8a201e96528a9bae84e7aa8028d",
"21425dab90cfff9eebbe0caf9e2d4d6c1ac32d88e333677ef38d0b5050ca1c23",
"52204d56dc0b55aaf08d37611a92a6064c5... | 1.3346 |
pubchem:720719 | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 1598c452c2b87c240cce9f00e68568eb2bb4768a5c0ba675c604ab9542bd1a22 | [
"CCCCC(CC)COCCCN",
"C#CC(O)C(CC)CCCC",
"Cc1cc(=O)[nH]o1",
"C=C(C)C(=O)OCCOC(=O)C(=C)C",
"C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1",
"OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2",
"CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1"
] | [
"3624b57ce4b1211face8f2ea5450b94438f68ec5da2cae6e3575d60e541c609a",
"0c4d380365262a9fb0cdd78a5999bd12b61e1c44bc5a33bd0df4b6c82beb50ba",
"8a224d253ed9a2dbdb65a5b59d9ea28d671650cd8b9dddb4b8be926dcae9aaf0",
"bd4cc5bbe947da1bd744066da3b23c4d2ead780d9f8a0321f783b03d8dc45769",
"ade084200163805b926a4c55a01239435ab... | 1.3346 |
pubchem:743015 | 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 | [
"CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC",
"COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC",
"CCOC(=O)c1cccnc1",
"COc1ccc(NC(C)=O)cc1",
"CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O",
"CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C",
"CCOCC(=O)O"
] | [
"81c8929afa95aea90856a33a9cf799b564ee8e8214046fd496deee7e4b89d962",
"f1436dd43b6ed45a720fc8e7be3b8be2b08e545be19b2ab42b5ebabc736e6b34",
"9f2a721f69a032c3c037e450e3273405fab65ff31650629e93c0ddd34dbbdd32",
"7f8325baa65c02f092627adf1bbf258f159a339c289b2a3e1b965a485cc9cad7",
"96d0a3293f1c58934f46c027b6356d88d0d... | 1.383333 |
pubchem:743015 | 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 | [
"COCC(C)N",
"CCCCCCCC(=O)N(C)C",
"COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1",
"Brc1ccc(Br)cc1",
"Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1",
"Nc1ccccc1",
"CC(CCC(=O)O)C(=O)O"
] | [
"8479db65cff15720f6c35a36d6210ec156f9e02c768b500f73da92fafc750d4a",
"51dd48ad3fe2271f84d422fad92ae35d156a8962098d1d82300838b31e15e314",
"15f7eebc4dbd7b8e693e4c00694c4e037d5fd74b16145fb651ad0ccc90173c84",
"08cd460e83c89f88a088472084377f0752ceb74f154f976e5c2833c1e8fc04b7",
"df4c8fc534a2c028385bc58521e264b2a25... | 1.383333 |
pubchem:743015 | 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 | [
"COCC(C)N",
"CCCCCCCC(=O)N(C)C",
"COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1",
"Brc1ccc(Br)cc1",
"Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1",
"Nc1ccccc1",
"CC(CCC(=O)O)C(=O)O"
] | [
"8479db65cff15720f6c35a36d6210ec156f9e02c768b500f73da92fafc750d4a",
"51dd48ad3fe2271f84d422fad92ae35d156a8962098d1d82300838b31e15e314",
"15f7eebc4dbd7b8e693e4c00694c4e037d5fd74b16145fb651ad0ccc90173c84",
"08cd460e83c89f88a088472084377f0752ceb74f154f976e5c2833c1e8fc04b7",
"df4c8fc534a2c028385bc58521e264b2a25... | 1.381954 |
pubchem:743015 | 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 | [
"CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
"CC1=C2[C@H](/C=C(\\C)C(=O)O)CC[C@@H](C)[C@H]2CC1",
"C1OCOCO1",
"C[N+](C)(C)Cc1ccccc1",
"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O",
"CCN(CC)C(C)=O",
"Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21"
] | [
"5a58b7921bfacc7a3f58571f18c407c9d6d180a8f25f36f7ca7bd16c28ff8ab4",
"c1fe2ec6e1a42f26671396dbd3f37677ed429832a490539ed1a5990f3a95d4b0",
"e794bb73456d53e424db401357804683b7a995f5d1f7c055b278f51ff855f2ce",
"cde012544980e620277f4811d00218a746c0b569ea3ee49252acf41ef67ef8be",
"5427d41ce55da3d3a555c0d59544af66d3d... | 1.381954 |
pubchem:743015 | Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1 | d9bccb3adef0c34eba821f7b072911351242eea52f051f1667989b1e4cc6d252 | [
"CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
"CC1=C2[C@H](/C=C(\\C)C(=O)O)CC[C@@H](C)[C@H]2CC1",
"C1OCOCO1",
"C[N+](C)(C)Cc1ccccc1",
"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O",
"CCN(CC)C(C)=O",
"Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21"
] | [
"5a58b7921bfacc7a3f58571f18c407c9d6d180a8f25f36f7ca7bd16c28ff8ab4",
"c1fe2ec6e1a42f26671396dbd3f37677ed429832a490539ed1a5990f3a95d4b0",
"e794bb73456d53e424db401357804683b7a995f5d1f7c055b278f51ff855f2ce",
"cde012544980e620277f4811d00218a746c0b569ea3ee49252acf41ef67ef8be",
"5427d41ce55da3d3a555c0d59544af66d3d... | 1.378462 |
pubchem:743015 | Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1 | d9bccb3adef0c34eba821f7b072911351242eea52f051f1667989b1e4cc6d252 | [
"CCCN(CCC)C(=O)SCC",
"COP(=O)(O)OP(=O)(O)OC",
"ClCCBr",
"O=[N+]([O-])c1ccccc1CCl",
"O=Cc1ccc(CO)o1",
"CCC(Cl)CCl",
"CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)OC"
] | [
"921f0a77b2051d27b8959028c2053a99db2325b769bc7e56ee1a8b85ece02e79",
"6b055ab6b9361ba8a6c095b09d185d322ea515020c647cdbb1a63fe8f5db086d",
"bee8a9174ce3fb66b5f6a29c33f8bc14bd3698c23906225d45f454dafc1a284a",
"48e4727077788d8c4891625663b56ec5ccae9cb821dee15aa0a782147bbf0059",
"96226ba065521a24fc6f4f9f93cfd579afe... | 1.378462 |
pubchem:743015 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4 | [
"CCCN(CCC)C(=O)SCC",
"COP(=O)(O)OP(=O)(O)OC",
"ClCCBr",
"O=[N+]([O-])c1ccccc1CCl",
"O=Cc1ccc(CO)o1",
"CCC(Cl)CCl",
"CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)OC"
] | [
"921f0a77b2051d27b8959028c2053a99db2325b769bc7e56ee1a8b85ece02e79",
"6b055ab6b9361ba8a6c095b09d185d322ea515020c647cdbb1a63fe8f5db086d",
"bee8a9174ce3fb66b5f6a29c33f8bc14bd3698c23906225d45f454dafc1a284a",
"48e4727077788d8c4891625663b56ec5ccae9cb821dee15aa0a782147bbf0059",
"96226ba065521a24fc6f4f9f93cfd579afe... | 1.375652 |
pubchem:743015 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4 | [
"Clc1ccc(C(Cl)(Cl)Cl)cn1",
"O=NO",
"CCOC(=O)/C=C\\C(=O)OCC",
"CCCCOC(=O)CCC(=O)OCCCC",
"CC(=O)OC(C)(C)C1CC=C(C)CC1",
"Cn1c(N)nc2c3cccnc3ccc21",
"CCC[N+](CCC)(CCC)CCC"
] | [
"dfd68c12db102d381a642de12ec6e9a0e1a4e0ffcd620db67e59636aef7e39cd",
"b16587e1d1f0cec1fa2c993397ad8361170a7cb5984ca9cce684a7a849d1c311",
"51d3375201d238fb49825050aa96e8b2a5edd10abf90eb6ac94e59c6b3ff9c6f",
"5337ee39e60ca3a344aa3e44bd7f9122b2e90b6809a0495ec93b757f72fef45d",
"0859a6745b8c731a6886676099aade9abea... | 1.375652 |
pubchem:743015 | 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 | [
"Clc1ccc(C(Cl)(Cl)Cl)cn1",
"O=NO",
"CCOC(=O)/C=C\\C(=O)OCC",
"CCCCOC(=O)CCC(=O)OCCCC",
"CC(=O)OC(C)(C)C1CC=C(C)CC1",
"Cn1c(N)nc2c3cccnc3ccc21",
"CCC[N+](CCC)(CCC)CCC"
] | [
"dfd68c12db102d381a642de12ec6e9a0e1a4e0ffcd620db67e59636aef7e39cd",
"b16587e1d1f0cec1fa2c993397ad8361170a7cb5984ca9cce684a7a849d1c311",
"51d3375201d238fb49825050aa96e8b2a5edd10abf90eb6ac94e59c6b3ff9c6f",
"5337ee39e60ca3a344aa3e44bd7f9122b2e90b6809a0495ec93b757f72fef45d",
"0859a6745b8c731a6886676099aade9abea... | 1.375652 |
pubchem:743015 | 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 | [
"O=[N+]([O-])c1ccc2ncccc2c1",
"CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C",
"CC1=CCC(C(C)C)=CC1",
"C1CCOC1",
"CCCCCCC(O)CO",
"O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1",
"CN(Cc1ccccc1)Cc1ccccc1"
] | [
"18984f27d45dafb0f190a0c4fde58ae7ff8650b4d0022cb2b95cb4c3eb3a31fc",
"b46636829cccb575aa93a51e9cfe6c46170bb2c949df3e4791130816150bd3e6",
"43a172eb86e1bedd1e536628279dc607e0e8cd218af7ab2e27a5cb30d5bcba02",
"92623ccd36bc322bf260d54035ff640468c5ff006fe42959840eaa9126b6208e",
"9c1a3226f45b55f7ce8c738660840c1522a... | 1.375652 |
pubchem:743015 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F | 193c95503abece1558bd3a3fd84cf83da22e4f61f35474e2523f22994e7422ac | [
"O=[N+]([O-])c1ccc2ncccc2c1",
"CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C",
"CC1=CCC(C(C)C)=CC1",
"C1CCOC1",
"CCCCCCC(O)CO",
"O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1",
"CN(Cc1ccccc1)Cc1ccccc1"
] | [
"18984f27d45dafb0f190a0c4fde58ae7ff8650b4d0022cb2b95cb4c3eb3a31fc",
"b46636829cccb575aa93a51e9cfe6c46170bb2c949df3e4791130816150bd3e6",
"43a172eb86e1bedd1e536628279dc607e0e8cd218af7ab2e27a5cb30d5bcba02",
"92623ccd36bc322bf260d54035ff640468c5ff006fe42959840eaa9126b6208e",
"9c1a3226f45b55f7ce8c738660840c1522a... | 1.374042 |
pubchem:743015 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F | 193c95503abece1558bd3a3fd84cf83da22e4f61f35474e2523f22994e7422ac | [
"CC(O)C(N)C(=O)O",
"NNC(=O)c1ccncc1",
"CC(=O)C(C)=O",
"NC(=O)c1ccccc1O",
"NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O",
"CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC",
"CCCCC(=O)N(C)C"
] | [
"a479708a64c518b4a32bc8d49676d0853315a2a7c95bb67513c1fe379655c49e",
"280e1ddff7d22e01587af522b4aaf3aabf61e31b233240d605f07054b08dfd2c",
"5a3f30e5695955af2ca159f73ed43839ac5e5a0b74f646a0cfac60025e1ba597",
"db8edb5710f55d5cfe10059191697b9ee8cb9fafa4752039b3134b9821a18ee8",
"5891247965af1de943d66a65ade948d1163... | 1.374042 |
pubchem:743015 | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1 | 379cdc2b5773bd55debb4cd89151e5eaf2a53cf0537197fd38edfa6959659142 | [
"CC(O)C(N)C(=O)O",
"NNC(=O)c1ccncc1",
"CC(=O)C(C)=O",
"NC(=O)c1ccccc1O",
"NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O",
"CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC",
"CCCCC(=O)N(C)C"
] | [
"a479708a64c518b4a32bc8d49676d0853315a2a7c95bb67513c1fe379655c49e",
"280e1ddff7d22e01587af522b4aaf3aabf61e31b233240d605f07054b08dfd2c",
"5a3f30e5695955af2ca159f73ed43839ac5e5a0b74f646a0cfac60025e1ba597",
"db8edb5710f55d5cfe10059191697b9ee8cb9fafa4752039b3134b9821a18ee8",
"5891247965af1de943d66a65ade948d1163... | 1.372593 |
pubchem:743015 | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1 | 379cdc2b5773bd55debb4cd89151e5eaf2a53cf0537197fd38edfa6959659142 | [
"CCCCCCCCCCCCOS(=O)(=O)O",
"CC(C)(c1ccccc1)c1ccccc1",
"O=C1CCCCCCCCCCC1",
"Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1",
"Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1",
"CC1(c2ccccc2)OC(C(=O)O)=CC1=O",
"C(=C/c1ccccc1)\\c1ccccc1"
] | [
"d8c557d6cb72a83b53dcb561f96753fc3df37f126852d99d8d0529a1cb94c6b6",
"04676776074640223911f0cb7c0d401b50b0512a67adb8cfd519a31d25b07da5",
"208c48ab7148e1f98ddd82ca7aca7966077927d43f606c4ea09c0594fd29b2ca",
"adca02740ad62a882101d34ba2d8c75baa78cd92c036548939071785cf75e9eb",
"6c6343ba4f5db2aa21be57218ea14f20a68... | 1.372593 |
pubchem:743015 | Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F | f3f7bb7ec67d45d86140b0154ec728f50928ff435b74011e890fcd463d621b72 | [
"CCCCCCCCCCCCOS(=O)(=O)O",
"CC(C)(c1ccccc1)c1ccccc1",
"O=C1CCCCCCCCCCC1",
"Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1",
"Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1",
"CC1(c2ccccc2)OC(C(=O)O)=CC1=O",
"C(=C/c1ccccc1)\\c1ccccc1"
] | [
"d8c557d6cb72a83b53dcb561f96753fc3df37f126852d99d8d0529a1cb94c6b6",
"04676776074640223911f0cb7c0d401b50b0512a67adb8cfd519a31d25b07da5",
"208c48ab7148e1f98ddd82ca7aca7966077927d43f606c4ea09c0594fd29b2ca",
"adca02740ad62a882101d34ba2d8c75baa78cd92c036548939071785cf75e9eb",
"6c6343ba4f5db2aa21be57218ea14f20a68... | 1.37066 |
pubchem:743015 | Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F | f3f7bb7ec67d45d86140b0154ec728f50928ff435b74011e890fcd463d621b72 | [
"Cc1cc(=O)n(-c2ccccc2)[nH]1",
"CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O",
"OCC(O)CO",
"O=c1cc[nH]c(=O)[nH]1",
"CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1",
"Cc1nc2ccccc2c(=O)o1",
... | [
"f276233f63c9ef126b48cc9349aaa060a20d02813a0ea2c5e31f17b91e8128c1",
"aa4b91bf50abedf951fe4fbf94e7b5dac5fe64455dcf240fb27bfe759b488011",
"37e33538e00df85383bff686a6e30ba060b6a40c78a40731c28e7a45666f8770",
"b24478a8f1b2baad976df20df4efdfffa535365c1774faac656ca0418a6f2d83",
"0dc212550047eb8cfe5f92d1117eca89c5e... | 1.37066 |
pubchem:743015 | 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 | [
"Cc1cc(=O)n(-c2ccccc2)[nH]1",
"CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O",
"OCC(O)CO",
"O=c1cc[nH]c(=O)[nH]1",
"CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1",
"Cc1nc2ccccc2c(=O)o1",
... | [
"f276233f63c9ef126b48cc9349aaa060a20d02813a0ea2c5e31f17b91e8128c1",
"aa4b91bf50abedf951fe4fbf94e7b5dac5fe64455dcf240fb27bfe759b488011",
"37e33538e00df85383bff686a6e30ba060b6a40c78a40731c28e7a45666f8770",
"b24478a8f1b2baad976df20df4efdfffa535365c1774faac656ca0418a6f2d83",
"0dc212550047eb8cfe5f92d1117eca89c5e... | 1.37066 |
pubchem:743015 | 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 | [
"O=C(c1ccccc1)C(O)c1ccccc1",
"CCCCCCCCOC(C)=O",
"CCCC[n+]1ccccc1",
"O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl",
"COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC",
"CCC(C)N",
"N=C(N)NC(=O)c1nc(Cl)c(N)nc1N"
] | [
"2effe39ff5295105d4b8022114e63586ce946e4533e501e47a2eec386f014978",
"d2b508bf7ec9e65c6eb52fa7b5e3be21cc484548525ed057852b968a8a8a42c0",
"a12c83b0c8ca07f8df0c4e2dd80687d5f78463bd1fb361f9580523988db4d31d",
"51cad4f58d0f13143084a5663514cb6a4f42984e93c94b41ec7a3262aceac40b",
"046ec19d6564df71ccee2aa083b2702e1aa... | 1.37066 |
pubchem:743015 | 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(c1ccccc1)C(O)c1ccccc1",
"CCCCCCCCOC(C)=O",
"CCCC[n+]1ccccc1",
"O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl",
"COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC",
"CCC(C)N",
"N=C(N)NC(=O)c1nc(Cl)c(N)nc1N"
] | [
"2effe39ff5295105d4b8022114e63586ce946e4533e501e47a2eec386f014978",
"d2b508bf7ec9e65c6eb52fa7b5e3be21cc484548525ed057852b968a8a8a42c0",
"a12c83b0c8ca07f8df0c4e2dd80687d5f78463bd1fb361f9580523988db4d31d",
"51cad4f58d0f13143084a5663514cb6a4f42984e93c94b41ec7a3262aceac40b",
"046ec19d6564df71ccee2aa083b2702e1aa... | 1.37066 |
pubchem:743015 | 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 | [
"CCCCCCOCCO",
"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
"CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC",
"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2",
"CC(C)NC(=O)c1ccccc1N",
"CCN(CC)CCOC[C@H]1O[C@@H](O)[C@H](OCCN(CC)CC)[C@@H](O)[C@@H]1O",
"C... | [
"76d70a82b0a2c41a63339edd7d276a0484b41dcbe73e729f5575df3c75ec5d24",
"a009a75deca1a66bb5cf5e940d4f0815b2d016b1d659a8669e24a8a3a9bc1d36",
"e623b8ade0ba9a09628e75f10ebc8edf040eca14671bc0f3437341d88ee67ed0",
"397cb4ec790a327f36b834a6f46cb0d618db3face36648fd45ddd811ac03d4bd",
"c9901107617731f98bf06f6905d66608a4c... | 1.37066 |
pubchem:743015 | Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 | b42c26dcd9a1ceedb887b205354f97ff99caf0e221723b0dd4b0fc9f179e61a1 | [
"CCCCCCOCCO",
"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
"CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC",
"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2",
"CC(C)NC(=O)c1ccccc1N",
"CCN(CC)CCOC[C@H]1O[C@@H](O)[C@H](OCCN(CC)CC)[C@@H](O)[C@@H]1O",
"C... | [
"76d70a82b0a2c41a63339edd7d276a0484b41dcbe73e729f5575df3c75ec5d24",
"a009a75deca1a66bb5cf5e940d4f0815b2d016b1d659a8669e24a8a3a9bc1d36",
"e623b8ade0ba9a09628e75f10ebc8edf040eca14671bc0f3437341d88ee67ed0",
"397cb4ec790a327f36b834a6f46cb0d618db3face36648fd45ddd811ac03d4bd",
"c9901107617731f98bf06f6905d66608a4c... | 1.368955 |
pubchem:743015 | Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 | b42c26dcd9a1ceedb887b205354f97ff99caf0e221723b0dd4b0fc9f179e61a1 | [
"Cc1cc(C)c(NC(=O)C[C@H](CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1",
"CCC(C)(C)C1CCC(=O)CC1",
"O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21",
"CCOc1ccc(NC(=O)CC(C)O)cc1",
"NC(CCC(=O)O)C(=O)O",
"OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO",
"C=CCOC(=O)CCC1CCCCC1"
] | [
"40ddc0ceadd1718edbba417ffd61af54e1127a1ce57cc52b680cb952d1f62964",
"2958cd0bfc00237d6e916b2b21dd74aa5580af9b5602763283dd4f5a4545757d",
"cf73ce3aa20c4901fcfff8b465dce3a51dede286ade1a3f0cda888472e23bd16",
"15737ded6bb706ac51e2c4022629a870b4ed7cc3c09cb50726b837eee9356a2f",
"145337c1b569bacc37a7c0366d8ab7ef81e... | 1.368955 |
pubchem:743015 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C | 1ba36a14d7fb4ea6ef7a69a89a994e341f99b0f99842f72ef7d453b14984919c | [
"Cc1cc(C)c(NC(=O)C[C@H](CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1",
"CCC(C)(C)C1CCC(=O)CC1",
"O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21",
"CCOc1ccc(NC(=O)CC(C)O)cc1",
"NC(CCC(=O)O)C(=O)O",
"OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO",
"C=CCOC(=O)CCC1CCCCC1"
] | [
"40ddc0ceadd1718edbba417ffd61af54e1127a1ce57cc52b680cb952d1f62964",
"2958cd0bfc00237d6e916b2b21dd74aa5580af9b5602763283dd4f5a4545757d",
"cf73ce3aa20c4901fcfff8b465dce3a51dede286ade1a3f0cda888472e23bd16",
"15737ded6bb706ac51e2c4022629a870b4ed7cc3c09cb50726b837eee9356a2f",
"145337c1b569bacc37a7c0366d8ab7ef81e... | 1.368955 |
pubchem:743015 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C | 1ba36a14d7fb4ea6ef7a69a89a994e341f99b0f99842f72ef7d453b14984919c | [
"CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1",
"CNC(=O)/C=C(\\C)OP(=O)(OC)OC",
"Cc1cccc([N+](=O)[O-])c1C(=O)O",
"CC1(C)C(=O)N(Cl)C(=O)N1Br",
"CCCCCCCC/C=C\\CCCCCCCCO",
"O=C(O)CSCC(=O)NC1CCSC1=O",
"Oc1oc(O)c2c1CC=CC2"
] | [
"b46eb44668868ce26b55f36756d3e8a3a1975f3eb50c9a41cbae8d4941ceb1e0",
"6196aa7a323f6b82522e787a959e26f9de16a452592f585d11fd9238dd4ed760",
"2b2a3b58580b134bd578abf6cfb79fc9116bbda2b845517027e3e5a332f97163",
"d365ea3d05e796bbda62fd798486ba0bb9bfe8516d96f0495903dc6ebe6c6fa7",
"8283103f32092f85587919901a585bdd29f... | 1.368955 |
pubchem:743015 | CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C | ab11d2c66328577fb90df47c83f28323019372516ea403b94e3c1f1fb1485470 | [
"CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1",
"CNC(=O)/C=C(\\C)OP(=O)(OC)OC",
"Cc1cccc([N+](=O)[O-])c1C(=O)O",
"CC1(C)C(=O)N(Cl)C(=O)N1Br",
"CCCCCCCC/C=C\\CCCCCCCCO",
"O=C(O)CSCC(=O)NC1CCSC1=O",
"Oc1oc(O)c2c1CC=CC2"
] | [
"b46eb44668868ce26b55f36756d3e8a3a1975f3eb50c9a41cbae8d4941ceb1e0",
"6196aa7a323f6b82522e787a959e26f9de16a452592f585d11fd9238dd4ed760",
"2b2a3b58580b134bd578abf6cfb79fc9116bbda2b845517027e3e5a332f97163",
"d365ea3d05e796bbda62fd798486ba0bb9bfe8516d96f0495903dc6ebe6c6fa7",
"8283103f32092f85587919901a585bdd29f... | 1.368955 |
pubchem:743015 | CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C | ab11d2c66328577fb90df47c83f28323019372516ea403b94e3c1f1fb1485470 | [
"COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
"CCCCCCCCCC(=O)N(C)C",
"COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC",
"CN(C)CCCNCCCN(C)C",
"CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl",
"Nc1cccc([N+](=O)[O-])c1",
"CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F"
] | [
"69ff4ae529a664a4f5f391f454ddb8671104270bcc360866b7753f61add52a73",
"7cc1b0b6467ed18e85e10332de4573446de14ebefcaeed06833295707537a006",
"c94a61695a214f1b4dbf26ce057b87d5bc537b144e5f40af256b5e46ce50fe90",
"d1f99e0d6a300441402e8807c98f287ba2e008861cae0f39e2b0297df06abf10",
"12a1c31e054e03aa060799c98aca686cbab... | 1.368955 |
pubchem:743015 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
"CCCCCCCCCC(=O)N(C)C",
"COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC",
"CN(C)CCCNCCCN(C)C",
"CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl",
"Nc1cccc([N+](=O)[O-])c1",
"CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F"
] | [
"69ff4ae529a664a4f5f391f454ddb8671104270bcc360866b7753f61add52a73",
"7cc1b0b6467ed18e85e10332de4573446de14ebefcaeed06833295707537a006",
"c94a61695a214f1b4dbf26ce057b87d5bc537b144e5f40af256b5e46ce50fe90",
"d1f99e0d6a300441402e8807c98f287ba2e008861cae0f39e2b0297df06abf10",
"12a1c31e054e03aa060799c98aca686cbab... | 1.366955 |
pubchem:743015 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C",
"C=CCOc1ccccc1OCC(O)CNC(C)C",
"O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1",
"CN(C)CCC(c1ccccc1)c1ccccn1",
"CCON=O",
"NC(=O)c1cccc([N+](=O)[O-])c1",
"CC(C)CCCO"
] | [
"3549427f030521861c9965a9e99d2fbef41fc83f53a5c8fb0963f69b5b0af42f",
"dd1198d897bd6d737aa1bd17c31b64db0fefbce84e29b63cfd846dd2c2cf6154",
"debadd8164ec83a07fcf3bed9535b731b23eef1b7168e557af37fdbcf7025fde",
"7b7fdfd556c73451c5c1fd9c10373fb99bb5dda209a0095ceed692b145fb90a2",
"15374b45a63e23cd9cf25fb388f957387a4... | 1.366955 |
pubchem:743015 | CC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1 | 49362447499025b3a50ade936e93a403964703bf3d8dbb9f3735d26b5802ba51 | [
"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C",
"C=CCOc1ccccc1OCC(O)CNC(C)C",
"O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1",
"CN(C)CCC(c1ccccc1)c1ccccn1",
"CCON=O",
"NC(=O)c1cccc([N+](=O)[O-])c1",
"CC(C)CCCO"
] | [
"3549427f030521861c9965a9e99d2fbef41fc83f53a5c8fb0963f69b5b0af42f",
"dd1198d897bd6d737aa1bd17c31b64db0fefbce84e29b63cfd846dd2c2cf6154",
"debadd8164ec83a07fcf3bed9535b731b23eef1b7168e557af37fdbcf7025fde",
"7b7fdfd556c73451c5c1fd9c10373fb99bb5dda209a0095ceed692b145fb90a2",
"15374b45a63e23cd9cf25fb388f957387a4... | 1.36605 |
pubchem:743015 | CC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1 | 49362447499025b3a50ade936e93a403964703bf3d8dbb9f3735d26b5802ba51 | [
"COc1ccc(N=Nc2cc(C)c(N=Nc3ccc(S(=O)(=O)O)cc3)cc2OC)cc1",
"O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1",
"NCCCCCC(=O)O",
"CC(=O)CN(CC(C)=O)N=O",
"COC(C)OC",
"CCN(CC)C(C)C(=O)c1ccccc1",
"Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O"
] | [
"8a8a148fd7bc4a6eb29f5c0cd0434cc7b484ffb2faac2c4ff672e321e3034618",
"fb7774cd5b6d75911fad71d09f0edca921fb001b45c87c76fa767c50ceb6222c",
"556bb6f16f621d91b1dc645383b3b2e4f01f4052b797211787737b4069a13d18",
"b5bc3c2f7ca3b2ee464527fe4189b5121eec9193da1a9fe83f7e829eafd370ff",
"2342647c04ddcf9ac01622b2e051ee1c0a3... | 1.36605 |
pubchem:743015 | COC1C(=O)C(C)C[C@H](C)/C=C/C=C\C=C(C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O | 7db490268a151a045006d59b5982eae3cd11430638382a16b3cfaffea1a545f7 | [
"COc1ccc(N=Nc2cc(C)c(N=Nc3ccc(S(=O)(=O)O)cc3)cc2OC)cc1",
"O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1",
"NCCCCCC(=O)O",
"CC(=O)CN(CC(C)=O)N=O",
"COC(C)OC",
"CCN(CC)C(C)C(=O)c1ccccc1",
"Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O"
] | [
"8a8a148fd7bc4a6eb29f5c0cd0434cc7b484ffb2faac2c4ff672e321e3034618",
"fb7774cd5b6d75911fad71d09f0edca921fb001b45c87c76fa767c50ceb6222c",
"556bb6f16f621d91b1dc645383b3b2e4f01f4052b797211787737b4069a13d18",
"b5bc3c2f7ca3b2ee464527fe4189b5121eec9193da1a9fe83f7e829eafd370ff",
"2342647c04ddcf9ac01622b2e051ee1c0a3... | 1.36605 |
pubchem:743015 | COC1C(=O)C(C)C[C@H](C)/C=C/C=C\C=C(C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O | 7db490268a151a045006d59b5982eae3cd11430638382a16b3cfaffea1a545f7 | [
"CCCCC[C@@H](O)C1C(=O)OC(C)[C@H](O)/C=C/C=C/C=C/C=C/C=C(\\C)C(O)C(O)C(O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O",
"[O-][Cl+3]([O-])([O-])O",
"Cc1ccc(C(=O)O)cc1",
"COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341",
"C=CCOC(=O)COCCC(C)C",
"C=CC1CO1",
"NCCOS(=O)(=O)O"
] | [
"634625ebc8818773df6a422962c3c985821cbe1cd514204da47d8ca6e352190d",
"dbd92c5a023a2591a65027a2677647b6da4300f674dbf359517a1fbeec1af919",
"77120d4f215b3f6a20dc92d31ff568a8a5cc2fd03cd35785cf05b48416fb8c9c",
"d02b9c32d01ed3b2155d2f0de31d5d121865235d74d4a32120c3509fcff57341",
"b15dcc9db4527031d3edef03d0b8cfbe4ca... | 1.36605 |
pubchem:743015 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 | c36def6be54ee207f604358d0e55f91c9301a6c0801e99b59185cce0dcba7ad6 | [
"CCCCC[C@@H](O)C1C(=O)OC(C)[C@H](O)/C=C/C=C/C=C/C=C/C=C(\\C)C(O)C(O)C(O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O",
"[O-][Cl+3]([O-])([O-])O",
"Cc1ccc(C(=O)O)cc1",
"COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341",
"C=CCOC(=O)COCCC(C)C",
"C=CC1CO1",
"NCCOS(=O)(=O)O"
] | [
"634625ebc8818773df6a422962c3c985821cbe1cd514204da47d8ca6e352190d",
"dbd92c5a023a2591a65027a2677647b6da4300f674dbf359517a1fbeec1af919",
"77120d4f215b3f6a20dc92d31ff568a8a5cc2fd03cd35785cf05b48416fb8c9c",
"d02b9c32d01ed3b2155d2f0de31d5d121865235d74d4a32120c3509fcff57341",
"b15dcc9db4527031d3edef03d0b8cfbe4ca... | 1.364007 |
pubchem:743015 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 | c36def6be54ee207f604358d0e55f91c9301a6c0801e99b59185cce0dcba7ad6 | [
"CN(C)CCN(Cc1cccs1)c1ccccn1",
"c1ccc2cc3c(ccc4ccccc43)cc2c1",
"Nc1cc[nH]c(=O)n1",
"O=C(O)C(Br)CBr",
"Nc1cccc(S(=O)(=O)O)c1",
"CN1Cc2c(N)cccc2C(c2ccccc2)C1",
"Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O"
] | [
"fedafadede303ee5c3387f20525547822bb3e24e59c1ae3e0f7c69fa181ae2f7",
"e9f6d6c1b30482c475072cea34a0b2f3520a33fec25b17e1fc2304d2182549de",
"b17903289da472040a58cbc9e2e2ea30b40dccac64f29c381c98fb7a3c551ec0",
"2091c1467a4d45ff95a3d5cf2a2e14df1ec7b965356e905375033c9946b88f0a",
"4584b0e8a2aba058aff80cdb268b5949850... | 1.364007 |
pubchem:743015 | CCC=CC=CCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3 | 25bc238bc48b5ff4bb3dc7b165cc4948e4c0982f81ce350ca52a84ec571fe4c2 | [
"CN(C)CCN(Cc1cccs1)c1ccccn1",
"c1ccc2cc3c(ccc4ccccc43)cc2c1",
"Nc1cc[nH]c(=O)n1",
"O=C(O)C(Br)CBr",
"Nc1cccc(S(=O)(=O)O)c1",
"CN1Cc2c(N)cccc2C(c2ccccc2)C1",
"Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O"
] | [
"fedafadede303ee5c3387f20525547822bb3e24e59c1ae3e0f7c69fa181ae2f7",
"e9f6d6c1b30482c475072cea34a0b2f3520a33fec25b17e1fc2304d2182549de",
"b17903289da472040a58cbc9e2e2ea30b40dccac64f29c381c98fb7a3c551ec0",
"2091c1467a4d45ff95a3d5cf2a2e14df1ec7b965356e905375033c9946b88f0a",
"4584b0e8a2aba058aff80cdb268b5949850... | 1.362558 |
pubchem:743015 | CCC=CC=CCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3 | 25bc238bc48b5ff4bb3dc7b165cc4948e4c0982f81ce350ca52a84ec571fe4c2 | [
"Nc1nc2c(Cl)cccc2s1",
"OCC(F)(F)F",
"O=C(O)CC(O)C(=O)O",
"CC(=O)OC/C=C(\\C)CCC=C(C)C",
"N=C(Nc1ccccc1)Nc1ccccc1",
"CC(C)CC(O)Cc1ccccc1",
"CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1"
] | [
"7ec810bcd8db137c27a6b8d20157e586661031e783ec3bfb7cefb8125b8de338",
"ac0976888542f6eda929bed58760f49158c14a3416943a568c50feee94216cbf",
"fe68aee4fb5a43c833173d8296852d58833d9c35cbb4e25567c64d855a7cb6ee",
"7bb6d3a246e43c5aaca8c9c3efcc62602f00a02f135172827356a9e0a7caa9de",
"d1519fa7f10932f4721e5c54874e3580b9f... | 1.362558 |
pubchem:743015 | COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O | 68a091b59764fab068cdd0b2d504ad4e13b6391437212c3f54f3adf12bb7472b | [
"Nc1nc2c(Cl)cccc2s1",
"OCC(F)(F)F",
"O=C(O)CC(O)C(=O)O",
"CC(=O)OC/C=C(\\C)CCC=C(C)C",
"N=C(Nc1ccccc1)Nc1ccccc1",
"CC(C)CC(O)Cc1ccccc1",
"CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1"
] | [
"7ec810bcd8db137c27a6b8d20157e586661031e783ec3bfb7cefb8125b8de338",
"ac0976888542f6eda929bed58760f49158c14a3416943a568c50feee94216cbf",
"fe68aee4fb5a43c833173d8296852d58833d9c35cbb4e25567c64d855a7cb6ee",
"7bb6d3a246e43c5aaca8c9c3efcc62602f00a02f135172827356a9e0a7caa9de",
"d1519fa7f10932f4721e5c54874e3580b9f... | 1.36093 |
pubchem:743015 | COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O | 68a091b59764fab068cdd0b2d504ad4e13b6391437212c3f54f3adf12bb7472b | [
"CNNC",
"O=[N+]([O-])c1cc[n+]([O-])cc1",
"Brc1nc2ccccc2s1",
"NC(=O)c1cnccn1",
"ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl",
"NC(=O)c1cn(Cc2c(F)cccc2F)nn1",
"Cc1ccc(C(C)(C)C)c(O)c1"
] | [
"ae4027449441e211bdcdc496a5fbab8404be084daedb58e36613a4d1cb755768",
"d968af3b7b182b7e7f46a09c787e01f9df34a58d73563e87ebef597406c9aa31",
"c80b42becb0dcc28772e4b9249f78c752193f5b4b119c4410281a96f70f34aec",
"41bd4f603d4dd14908af11b9e31b2277146b77b3ff2a5b763ddb5181a19a1f3e",
"06a31bfcf704d65efb4e6dc8ae18dfe6004... | 1.36093 |
pubchem:743015 | Oc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2 | 69cdb7a3ab1af640740e8f3285202be33c11f458503b9d53c957050ef5d78de9 | [
"CNNC",
"O=[N+]([O-])c1cc[n+]([O-])cc1",
"Brc1nc2ccccc2s1",
"NC(=O)c1cnccn1",
"ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl",
"NC(=O)c1cn(Cc2c(F)cccc2F)nn1",
"Cc1ccc(C(C)(C)C)c(O)c1"
] | [
"ae4027449441e211bdcdc496a5fbab8404be084daedb58e36613a4d1cb755768",
"d968af3b7b182b7e7f46a09c787e01f9df34a58d73563e87ebef597406c9aa31",
"c80b42becb0dcc28772e4b9249f78c752193f5b4b119c4410281a96f70f34aec",
"41bd4f603d4dd14908af11b9e31b2277146b77b3ff2a5b763ddb5181a19a1f3e",
"06a31bfcf704d65efb4e6dc8ae18dfe6004... | 1.35892 |
pubchem:743015 | Oc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2 | 69cdb7a3ab1af640740e8f3285202be33c11f458503b9d53c957050ef5d78de9 | [
"Cc1ccc2cc(C)ccc2c1",
"N=C(N)S(=O)O",
"CCN(CCC#N)c1ccccc1",
"COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2",
"ClC/C=C\\CCl",
"Cc1ccc(O)cc1C",
"CCOC(=O)CC(C)=O"
] | [
"6600419a8b56c79410104bd29f3aef376fe9587447c21cc58291e096a777cc31",
"aa1d4317fe720270f5ebd62f5c34fe88eb9ffa88dd2e0a512920db1254c46f6a",
"4d3f5eb26882d6c8ceb1a64d21c3a79872ba7f7bdd858ceba1359dbf868d9914",
"2cb1a2227dc901959d56cc416007b77e1722e139eee945f444fdd7b9e96a02f0",
"a11c6472f6e214d9f97e1ceb94ebbeb3cf1... | 1.35892 |
pubchem:743015 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C | 5d0f5a76b18615e2f340bd1abf9ed007add8252b19cea9bc32ede4deef3bc87a | [
"Cc1ccc2cc(C)ccc2c1",
"N=C(N)S(=O)O",
"CCN(CCC#N)c1ccccc1",
"COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2",
"ClC/C=C\\CCl",
"Cc1ccc(O)cc1C",
"CCOC(=O)CC(C)=O"
] | [
"6600419a8b56c79410104bd29f3aef376fe9587447c21cc58291e096a777cc31",
"aa1d4317fe720270f5ebd62f5c34fe88eb9ffa88dd2e0a512920db1254c46f6a",
"4d3f5eb26882d6c8ceb1a64d21c3a79872ba7f7bdd858ceba1359dbf868d9914",
"2cb1a2227dc901959d56cc416007b77e1722e139eee945f444fdd7b9e96a02f0",
"a11c6472f6e214d9f97e1ceb94ebbeb3cf1... | 1.358394 |
pubchem:743015 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C | 5d0f5a76b18615e2f340bd1abf9ed007add8252b19cea9bc32ede4deef3bc87a | [
"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O",
"C[C@@H]([C@H](O)c1ccccc1)N(C)C",
"CCOC(=O)C=C(C)C=CC[C@@H](C)CCCC(C)C",
"Cc1ncc(COP(=O)(O)O)c(C=O)c1O",
"O=C(O)CCCCCCCCCCC(=O)O",
"CC1CN1",
"C=C[Si](OCC)(OCC)OCC"
] | [
"8421ab1bad2f7a992d0a06963aec69e2ef26bc88fff7ff29da2d997fa72fbe54",
"c801f2c5e8739271b663985c8a4ac5e6fb430bd6470414a4d084ca53f42324d9",
"2b387a623928aed456602f99021899d1a7b439b55b1aa098067a691e923be994",
"a5280134dc4adf0aefd96a41428bc5adf0c0149aa18785c6f53c2b742bbe0bf9",
"cf5e910417a820c45b6674508e56bbf4880... | 1.358394 |
pubchem:743015 | COc1cc(C=O)cc2c1C(COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O | 46e67536d0dc0be77f655fbc1eb6d60e05d0a82911155fc7dcab61af06c8e6fc | [
"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O",
"C[C@@H]([C@H](O)c1ccccc1)N(C)C",
"CCOC(=O)C=C(C)C=CC[C@@H](C)CCCC(C)C",
"Cc1ncc(COP(=O)(O)O)c(C=O)c1O",
"O=C(O)CCCCCCCCCCC(=O)O",
"CC1CN1",
"C=C[Si](OCC)(OCC)OCC"
] | [
"8421ab1bad2f7a992d0a06963aec69e2ef26bc88fff7ff29da2d997fa72fbe54",
"c801f2c5e8739271b663985c8a4ac5e6fb430bd6470414a4d084ca53f42324d9",
"2b387a623928aed456602f99021899d1a7b439b55b1aa098067a691e923be994",
"a5280134dc4adf0aefd96a41428bc5adf0c0149aa18785c6f53c2b742bbe0bf9",
"cf5e910417a820c45b6674508e56bbf4880... | 1.355372 |
pubchem:743015 | COc1cc(C=O)cc2c1C(COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O | 46e67536d0dc0be77f655fbc1eb6d60e05d0a82911155fc7dcab61af06c8e6fc | [
"CC(=C\\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O",
"N#CCCOCCOCCC#N",
"CC/C=C\\CCOC(C)OCC",
"Cc1cc(C)cc(N)c1",
"Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1",
"Cc1ccccc1CCO",
"Cn1cnc2c1c(=O)[nH]c(=O)n2C"
] | [
"1b0cfed771e2607e0b92d3ff2d8c0443cf6d39f796c6199458560f742c4de219",
"37df165a45538b58d45f265ad4b14ee8217fba6fe6f973846e6215379937c902",
"3af644800ce7ff204bc395414e60b921e00bf9e1fea50620c50faa6d5a0b0b19",
"1aa621b1d38a32c6c49a3dc4a3394af0a92c9365674a18723f38ccc82eb4b905",
"227b121d3ee598b9bc33002a83d2ce7aa47... | 1.355372 |
pubchem:743015 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 3e82315abfa11772ba639932edd85507a5abbbfe6400481052bf2101f23ea248 | [
"CC(=C\\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O",
"N#CCCOCCOCCC#N",
"CC/C=C\\CCOC(C)OCC",
"Cc1cc(C)cc(N)c1",
"Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1",
"Cc1ccccc1CCO",
"Cn1cnc2c1c(=O)[nH]c(=O)n2C"
] | [
"1b0cfed771e2607e0b92d3ff2d8c0443cf6d39f796c6199458560f742c4de219",
"37df165a45538b58d45f265ad4b14ee8217fba6fe6f973846e6215379937c902",
"3af644800ce7ff204bc395414e60b921e00bf9e1fea50620c50faa6d5a0b0b19",
"1aa621b1d38a32c6c49a3dc4a3394af0a92c9365674a18723f38ccc82eb4b905",
"227b121d3ee598b9bc33002a83d2ce7aa47... | 1.353784 |
pubchem:743015 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 3e82315abfa11772ba639932edd85507a5abbbfe6400481052bf2101f23ea248 | [
"Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O",
"CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C",
"O=C(C(O)CO)C(O)C(O)CO",
"CNCCS(=O)(=O)O",
"C[C@@H](CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1",
"O=C(O)c1ccccc1[N+](=O)[O-]",
"C=CCOc1c(Br)cc(Br)cc1Br"
] | [
"6b0124e863f4c6a10d855c64ed8ba62f2599aace53a10e462a0042412ca3cc2d",
"d69d826ffdb84d0e860bfa710566f6b0b56270968c184d3271f7ec46617fe09b",
"aee64da0da1f6b4d47d4bccfd34444317683583a95b082decaefe02fcf77251c",
"3f61cbc8999796df333df1224b505ac18fe1b1756cb904ff4c5668f8558f138e",
"777d0d4eecdb35be2658faca4f427b41043... | 1.353784 |
pubchem:743015 | COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 | f401d6242488c5ccb186b1b6c3098762bc2d8f15f1c17237783ff7f61553425f | [
"Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O",
"CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C",
"O=C(C(O)CO)C(O)C(O)CO",
"CNCCS(=O)(=O)O",
"C[C@@H](CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1",
"O=C(O)c1ccccc1[N+](=O)[O-]",
"C=CCOc1c(Br)cc(Br)cc1Br"
] | [
"6b0124e863f4c6a10d855c64ed8ba62f2599aace53a10e462a0042412ca3cc2d",
"d69d826ffdb84d0e860bfa710566f6b0b56270968c184d3271f7ec46617fe09b",
"aee64da0da1f6b4d47d4bccfd34444317683583a95b082decaefe02fcf77251c",
"3f61cbc8999796df333df1224b505ac18fe1b1756cb904ff4c5668f8558f138e",
"777d0d4eecdb35be2658faca4f427b41043... | 1.352524 |
pubchem:743015 | COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 | f401d6242488c5ccb186b1b6c3098762bc2d8f15f1c17237783ff7f61553425f | [
"Cc1cccc(C)c1Nc1ncccc1C(=O)O",
"CCCC[N+]1(C)CCCC1",
"CN(N=O)c1ccc([N+](=O)[O-])cc1",
"N=C(N)NCCN1CCCCCCC1",
"CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O",
"N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O",
"CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"
] | [
"7700d3409c2132674c9fb253f1eef70560e331dc085ce20d1564443a8e683f09",
"b7b148aa396126393ed813e2edf443f557b5b64ba75c711334529421afee2ead",
"274b26f42f877c8b6b0ebf7b975b4ef0824d8354ef5b0ad5457f29b14d002765",
"d7c479b38bcd8e11cc1d052ef4102ef8d52b5f6c75a5223910986b38b1cc31fd",
"c0196cb784b1ae728a4df1c140d80a221cd... | 1.352524 |
pubchem:743015 | C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4C2C3=O)O1 | d68770ba6902c7101e43aa47538818159be40c0d3cbe67347857b03fc8967f1c | [
"Cc1cccc(C)c1Nc1ncccc1C(=O)O",
"CCCC[N+]1(C)CCCC1",
"CN(N=O)c1ccc([N+](=O)[O-])cc1",
"N=C(N)NCCN1CCCCCCC1",
"CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O",
"N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O",
"CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"
] | [
"7700d3409c2132674c9fb253f1eef70560e331dc085ce20d1564443a8e683f09",
"b7b148aa396126393ed813e2edf443f557b5b64ba75c711334529421afee2ead",
"274b26f42f877c8b6b0ebf7b975b4ef0824d8354ef5b0ad5457f29b14d002765",
"d7c479b38bcd8e11cc1d052ef4102ef8d52b5f6c75a5223910986b38b1cc31fd",
"c0196cb784b1ae728a4df1c140d80a221cd... | 1.352183 |
pubchem:743015 | C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4C2C3=O)O1 | d68770ba6902c7101e43aa47538818159be40c0d3cbe67347857b03fc8967f1c | [
"C=CCN1CCc2nc(N)sc2CC1",
"O=C(O)COc1cc(Cl)c(Cl)cc1Cl",
"CCCCCC(O)/C=C/C=O",
"CCO[Si](CCCS)(OCC)OCC",
"C=CCCCCCCCCC(=O)OCCCC",
"COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl",
"CCCCCCCCCC(=O)OCC"
] | [
"96378a1aeef7852889e387a9639863db43d0372ed0ac1e4f4eadbeea404c694b",
"aa2bd330a7496c470f022fcd74990974420658dec4032c01983574419da1e94d",
"d75b77dd2cf3c390d85ed3baa4bd64f74b57dfc2df9d75052312eb8d6739b694",
"7a6cefa2368de2a7feabd7447c5fb07becdf20147f3a6ba91d9f0cb4858862c9",
"f4d39e5ddbbc16109d7959e8986ff5306b8... | 1.352183 |
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