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:743202 | CC1=C(C)S(=O)(=O)CCS1(=O)=O | 55fea472d5725b5f34f8fb092901d1302d11e61288c9b81977b0b95679358cee | [
"OCCCc1ccccc1",
"CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I",
"CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\\C)CCC=C(C)C",
"Cc1ccc(C)c(C)c1",
"CC(=O)CC(=O)N(C)C",
"CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1",
"CCCOC(=O)C(C)O"
] | [
"22bf303dafd6834620595d06f830beada17171a3c2c449ee1c06cf42b41cc172",
"9b966b43664a57b3f1120e6c03f5956f0fd9a84dd6b4cec8724645a341f806d6",
"216eeb1ce0bf339aa5be5babde49c5339e773c25fb4d64ca41373ff2f294ce68",
"17434cef31bf25798e0c4a201f776e4db21667562b08dc3bab21eb7fe71c44c8",
"bb87cd06f88bf4cd11450b6e231f7e48b8f... | 1.282124 |
pubchem:743202 | CC1=C(C)S(=O)(=O)CCS1(=O)=O | 55fea472d5725b5f34f8fb092901d1302d11e61288c9b81977b0b95679358cee | [
"CC1OC(=O)C(C)OC1=O",
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2",
"Nc1cc(C(F)(F)F)ccc1S",
"CC(C)(O)CCc1ccccc1",
"O=C(O)COc1nn(Cc2ccccc2)c2ccccc12",
"CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1",
"CN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2"
] | [
"1e1caaf18ed55dbf6b842ed1c7bea4164213bed88c8e06efb406fef174a91c6c",
"3357f63d7045857d5c462cf3c121c5bd22d82c7ee070c6b1f2ba7eacce91ee7b",
"76daf553645176bdea51b797e808cb352d0c5525d7f2a0669e35ba4625ef17dd",
"24e0e8deb961d899f7ca82758030f577050db09f30fbc200566e5749ad8f96d9",
"d73f38ac3ee399a03760097b94f72a27d65... | 1.282124 |
pubchem:743202 | CCCC[Sn](Cl)(Cl)Cl | 92f746ec2fe6c529182774277601c29893fe6589c421819af6d8da2c28e2894f | [
"CC1OC(=O)C(C)OC1=O",
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2",
"Nc1cc(C(F)(F)F)ccc1S",
"CC(C)(O)CCc1ccccc1",
"O=C(O)COc1nn(Cc2ccccc2)c2ccccc12",
"CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1",
"CN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2"
] | [
"1e1caaf18ed55dbf6b842ed1c7bea4164213bed88c8e06efb406fef174a91c6c",
"3357f63d7045857d5c462cf3c121c5bd22d82c7ee070c6b1f2ba7eacce91ee7b",
"76daf553645176bdea51b797e808cb352d0c5525d7f2a0669e35ba4625ef17dd",
"24e0e8deb961d899f7ca82758030f577050db09f30fbc200566e5749ad8f96d9",
"d73f38ac3ee399a03760097b94f72a27d65... | 1.281891 |
pubchem:743202 | CCCC[Sn](Cl)(Cl)Cl | 92f746ec2fe6c529182774277601c29893fe6589c421819af6d8da2c28e2894f | [
"CNC(C)=O",
"Clc1cc(Cl)c(Cl)cc1Cl",
"CCCC(C)C(=O)OCC",
"CCCCCCCCCCCCCCCCCBr",
"CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1",
"COc1cccc(C=O)c1",
"Clc1cccc(N2CCNCC2)c1"
] | [
"f3943e36607a2a09b7cd010fb68e00cffa30ddbe6ca2dc56f9120355d1ca246d",
"d72ee934d45647f2bd189bb7003e303671767dfa299b1ce27a597d6b333a8452",
"c67059c1d062dac89f31be6d6cd54a5191fc8656c741d143972103af4515c065",
"3b535a9ddb3ee133155138fa9454d7b8824f9d99dff9f63f8dc6320046799592",
"eb431ba3a2ed6f505928527a6328e3189ed... | 1.281891 |
pubchem:743202 | CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21 | c0a954f208f72797470e2ff09ba61ed75341aa9eb19d569f35decf62b59ddcb6 | [
"CNC(C)=O",
"Clc1cc(Cl)c(Cl)cc1Cl",
"CCCC(C)C(=O)OCC",
"CCCCCCCCCCCCCCCCCBr",
"CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1",
"COc1cccc(C=O)c1",
"Clc1cccc(N2CCNCC2)c1"
] | [
"f3943e36607a2a09b7cd010fb68e00cffa30ddbe6ca2dc56f9120355d1ca246d",
"d72ee934d45647f2bd189bb7003e303671767dfa299b1ce27a597d6b333a8452",
"c67059c1d062dac89f31be6d6cd54a5191fc8656c741d143972103af4515c065",
"3b535a9ddb3ee133155138fa9454d7b8824f9d99dff9f63f8dc6320046799592",
"eb431ba3a2ed6f505928527a6328e3189ed... | 1.281211 |
pubchem:743202 | CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21 | c0a954f208f72797470e2ff09ba61ed75341aa9eb19d569f35decf62b59ddcb6 | [
"CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1",
"O=[N+]([O-])C(Cl)(Cl)Cl",
"CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1",
"O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
"Cc1cc(C)cc([N+](=O)[O-])c1",
"N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O",
"CC(C)(C)OC=O"
] | [
"b46eb44668868ce26b55f36756d3e8a3a1975f3eb50c9a41cbae8d4941ceb1e0",
"75995bc6a699744992214e07f4ef91c19f25fcdeffb1f74f2f200fa57831bdd0",
"3191b0bdd4155a44558badfd430aa7ec55b6b719473608390858b966e3ab5e0e",
"5f96600328b8ed088d047199b709d051f18e6b7ae5abfd00c615d637c37ed2ae",
"3cd60f2c4734bcf7a67d0168f29c22ec8f5... | 1.281211 |
pubchem:743202 | Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 | 7dc99db37766ce4c3304a06a42d3cf34fe8844c7fc7e466229a520c825b9143f | [
"CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1",
"O=[N+]([O-])C(Cl)(Cl)Cl",
"CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1",
"O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
"Cc1cc(C)cc([N+](=O)[O-])c1",
"N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O",
"CC(C)(C)OC=O"
] | [
"b46eb44668868ce26b55f36756d3e8a3a1975f3eb50c9a41cbae8d4941ceb1e0",
"75995bc6a699744992214e07f4ef91c19f25fcdeffb1f74f2f200fa57831bdd0",
"3191b0bdd4155a44558badfd430aa7ec55b6b719473608390858b966e3ab5e0e",
"5f96600328b8ed088d047199b709d051f18e6b7ae5abfd00c615d637c37ed2ae",
"3cd60f2c4734bcf7a67d0168f29c22ec8f5... | 1.280429 |
pubchem:743202 | Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 | 7dc99db37766ce4c3304a06a42d3cf34fe8844c7fc7e466229a520c825b9143f | [
"CC(=O)Nc1ccccc1C",
"CCCCCCCOC(=O)c1ccc(O)cc1",
"C=C1c2cccc(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]12",
"O=C(Oc1ccccc1)c1ccc(O)cc1",
"CNCc1ccccc1",
"c1ccc(COCc2ccccc2)cc1",
"c1ccc(CC2=NCCN2)cc1"
] | [
"52fb4af5820b64164f2db54008befac4aef73ecc4da240b1c14e71151f42eb2d",
"160e8cb11e31193ab5700040fce79d48d53dbbfb4e13808afcebe48bfdddb67b",
"341bc225e472cd546a4ce75c87dd80ae38186b79918c3f417e0e7eef6bbebcd8",
"598bea8d964b574d88b4609ffe3155881cbda993c61de7fd19dd9090c0c7ef01",
"6c26fecda00a68a028e24912a3d29c5afe4... | 1.280429 |
pubchem:743202 | c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13 | a0acd8db25d8dc74f3cc1dd897d9fd19766e01bb92e338746cb1d5c17aa80054 | [
"CC(=O)Nc1ccccc1C",
"CCCCCCCOC(=O)c1ccc(O)cc1",
"C=C1c2cccc(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]12",
"O=C(Oc1ccccc1)c1ccc(O)cc1",
"CNCc1ccccc1",
"c1ccc(COCc2ccccc2)cc1",
"c1ccc(CC2=NCCN2)cc1"
] | [
"52fb4af5820b64164f2db54008befac4aef73ecc4da240b1c14e71151f42eb2d",
"160e8cb11e31193ab5700040fce79d48d53dbbfb4e13808afcebe48bfdddb67b",
"341bc225e472cd546a4ce75c87dd80ae38186b79918c3f417e0e7eef6bbebcd8",
"598bea8d964b574d88b4609ffe3155881cbda993c61de7fd19dd9090c0c7ef01",
"6c26fecda00a68a028e24912a3d29c5afe4... | 1.279133 |
pubchem:743202 | c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13 | a0acd8db25d8dc74f3cc1dd897d9fd19766e01bb92e338746cb1d5c17aa80054 | [
"CCCCOC(O)CC",
"CC(=O)Nc1ccc(C)c(Cl)c1",
"O=CNc1ccccc1",
"CCCCCCCCCCCCCCCCI",
"CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C",
"CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32",
"CCCCCOC(C)=O"
] | [
"da6ba91bab4346e85eba960d560a7d7da308a282d624f77af0bc2e7f693cc9c1",
"c471b9239f6b0b4c86f4a9beaca5833908c245cfa440f6952df4ed9ee387dedc",
"1e900045c537de8c79037336673793f69c0b7ba3f5438f7a87e6e639dbabc414",
"0975b6b8c1f114212c4a78d8a6b9e3413f00444dacd1267bb60c4dd52daaebd9",
"282d236909f4a0ddef4b5f6d3e9e69e1649... | 1.279133 |
pubchem:743202 | Cc1cccc2sc3nncn3c12 | b567103dc04a3bc947d8120b5dae493b518ff69a10f918cc75cf48d9a8d91717 | [
"CCCCOC(O)CC",
"CC(=O)Nc1ccc(C)c(Cl)c1",
"O=CNc1ccccc1",
"CCCCCCCCCCCCCCCCI",
"CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C",
"CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32",
"CCCCCOC(C)=O"
] | [
"da6ba91bab4346e85eba960d560a7d7da308a282d624f77af0bc2e7f693cc9c1",
"c471b9239f6b0b4c86f4a9beaca5833908c245cfa440f6952df4ed9ee387dedc",
"1e900045c537de8c79037336673793f69c0b7ba3f5438f7a87e6e639dbabc414",
"0975b6b8c1f114212c4a78d8a6b9e3413f00444dacd1267bb60c4dd52daaebd9",
"282d236909f4a0ddef4b5f6d3e9e69e1649... | 1.278792 |
pubchem:743202 | Cc1cccc2sc3nncn3c12 | b567103dc04a3bc947d8120b5dae493b518ff69a10f918cc75cf48d9a8d91717 | [
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"CC(C)(C)CC(C)(C)N",
"Cc1cccc([N+](=O)[O-])c1",
"CCOc1ccc(NC(=O)CC(C)O)cc1",
"Cl[C@H]1OCCO[C@@H]1Cl",
"CC1=CCC(O)(C(C)C)CC1",
"CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1"
] | [
"2f39aebbdaac795d3333bd26ad5c7544520c435e507ae7dbc4f897713317edec",
"da0e6c4f46ea7903a9ccead95515e06fad37e0e52b61b7c7475bd5bb55f68055",
"197da78cb4c4e1634eb950cd82bff50e2132575a1ece916f0399e765726e5d04",
"15737ded6bb706ac51e2c4022629a870b4ed7cc3c09cb50726b837eee9356a2f",
"331863eff025e9999e19bb07d61f5a85b5a... | 1.278792 |
pubchem:743202 | Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl | f5cefedd2c9a3a36313bb5662c8deaaf80367d73569530eb3c1da65b767bbc02 | [
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"CC(C)(C)CC(C)(C)N",
"Cc1cccc([N+](=O)[O-])c1",
"CCOc1ccc(NC(=O)CC(C)O)cc1",
"Cl[C@H]1OCCO[C@@H]1Cl",
"CC1=CCC(O)(C(C)C)CC1",
"CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1"
] | [
"2f39aebbdaac795d3333bd26ad5c7544520c435e507ae7dbc4f897713317edec",
"da0e6c4f46ea7903a9ccead95515e06fad37e0e52b61b7c7475bd5bb55f68055",
"197da78cb4c4e1634eb950cd82bff50e2132575a1ece916f0399e765726e5d04",
"15737ded6bb706ac51e2c4022629a870b4ed7cc3c09cb50726b837eee9356a2f",
"331863eff025e9999e19bb07d61f5a85b5a... | 1.278718 |
pubchem:743202 | Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl | f5cefedd2c9a3a36313bb5662c8deaaf80367d73569530eb3c1da65b767bbc02 | [
"O=C(O)CCl",
"O=[P+](Oc1ccccc1)Oc1ccccc1",
"CCCCOC(=O)C(C)CC",
"C1=CCC=C1",
"O=[N+]([O-])O",
"CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2",
"CCOC(C)=O"
] | [
"204c83ac13c463169eeccbfaff0f4dea6d513b5b081c917a7cd3ea724956f13e",
"c68a591eea3d7e075d00713995ec92738bcc233aa9d09974e57991cf76a104f2",
"f62c66309fccad2d133daaa79b4f01c11f07dc8b0cfde4f372ea2666cdc463bc",
"0d89d26eb184a993d0663d61a6a87abc83898a7d93a8958196ec1870ed9ed14d",
"746223a38410ccb722f9d000e7997c45efb... | 1.278718 |
pubchem:743202 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"O=C(O)CCl",
"O=[P+](Oc1ccccc1)Oc1ccccc1",
"CCCCOC(=O)C(C)CC",
"C1=CCC=C1",
"O=[N+]([O-])O",
"CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2",
"CCOC(C)=O"
] | [
"204c83ac13c463169eeccbfaff0f4dea6d513b5b081c917a7cd3ea724956f13e",
"c68a591eea3d7e075d00713995ec92738bcc233aa9d09974e57991cf76a104f2",
"f62c66309fccad2d133daaa79b4f01c11f07dc8b0cfde4f372ea2666cdc463bc",
"0d89d26eb184a993d0663d61a6a87abc83898a7d93a8958196ec1870ed9ed14d",
"746223a38410ccb722f9d000e7997c45efb... | 1.277593 |
pubchem:743202 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"CC1NC(=O)C(N)CNC(=O)C([C@H]2CCNC(N)=N2)NC(=O)C(C=NC(N)=O)NC(=O)C(CNC(=O)C[C@@H](N)CCCN)NC1=O",
"O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O",
"CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1",
"COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12",
"Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C",
"CCNc1nc(NC(C)C)nc(OC)n1",
... | [
"73d506b879a3ae2c4e4abacda13eb00a03609bbb25c3a264cac38562e1a651df",
"5f1aa545f4b1c25f142e6b70e8570b563a2e4149da52f7df425b293554f4628f",
"29d48ef1d635799d0d8d08eda5cc6355a72d0e17d8f5bc41accf3fd472637058",
"6b10a0f0a94f5767b8018cd6eb3fa5a929313b5c132f3890c7ce7d3baa614b2e",
"7dbb27c7bd4d70b4c1e2adb2509cb944d9b... | 1.277593 |
pubchem:743202 | Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | 3d6e36b1fe7705fccc497ee4489e9fec3d7208007193901cebfc429cc8f6cf95 | [
"CC1NC(=O)C(N)CNC(=O)C([C@H]2CCNC(N)=N2)NC(=O)C(C=NC(N)=O)NC(=O)C(CNC(=O)C[C@@H](N)CCCN)NC1=O",
"O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O",
"CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1",
"COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12",
"Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C",
"CCNc1nc(NC(C)C)nc(OC)n1",
... | [
"73d506b879a3ae2c4e4abacda13eb00a03609bbb25c3a264cac38562e1a651df",
"5f1aa545f4b1c25f142e6b70e8570b563a2e4149da52f7df425b293554f4628f",
"29d48ef1d635799d0d8d08eda5cc6355a72d0e17d8f5bc41accf3fd472637058",
"6b10a0f0a94f5767b8018cd6eb3fa5a929313b5c132f3890c7ce7d3baa614b2e",
"7dbb27c7bd4d70b4c1e2adb2509cb944d9b... | 1.277125 |
pubchem:743202 | Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | 3d6e36b1fe7705fccc497ee4489e9fec3d7208007193901cebfc429cc8f6cf95 | [
"C=CC(=O)OC",
"CCCCOP(=O)(O)OCCCC",
"CCC[N+]1(C)CCCC1",
"OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1",
"Cc1cc(C)cc(C)c1",
"C=C(C)[C@@H]1C=CC(C)C(=O)C1",
"O=Cc1ccccc1S(=O)(=O)O"
] | [
"7eef9856e5d090f08a9653a9e2a7e84e712302799ef5b58c552caf9661c56dd7",
"1214e47c791bd152821ddc4125319902e294d02975b1cd01e30f767840cf887c",
"5ca1c4481b3db7d479507811009e193f6b901e2b7ddd2c314e73f71bf32cccc1",
"080c6087191d496bda11aba55034ada14a25e2061edcc10dac1d05e9e88faf50",
"56db7ee1ad267dc79d19b3e5204365f9967... | 1.277125 |
pubchem:743202 | O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O | 68777253c90201db4ccddba0f7d8e2d804ee0186c0bde08b1b2e27a8b9a1747c | [
"C=CC(=O)OC",
"CCCCOP(=O)(O)OCCCC",
"CCC[N+]1(C)CCCC1",
"OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1",
"Cc1cc(C)cc(C)c1",
"C=C(C)[C@@H]1C=CC(C)C(=O)C1",
"O=Cc1ccccc1S(=O)(=O)O"
] | [
"7eef9856e5d090f08a9653a9e2a7e84e712302799ef5b58c552caf9661c56dd7",
"1214e47c791bd152821ddc4125319902e294d02975b1cd01e30f767840cf887c",
"5ca1c4481b3db7d479507811009e193f6b901e2b7ddd2c314e73f71bf32cccc1",
"080c6087191d496bda11aba55034ada14a25e2061edcc10dac1d05e9e88faf50",
"56db7ee1ad267dc79d19b3e5204365f9967... | 1.277125 |
pubchem:743202 | O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O | 68777253c90201db4ccddba0f7d8e2d804ee0186c0bde08b1b2e27a8b9a1747c | [
"CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O",
"CC1(C)S[C@@H]2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O",
"CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1",
"Cc1ccc2c(c1)C1CN(C)CCC1N2",
"CC(C)(Oc1ccc(Cl)cc1)C(=O)O",
"CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c... | [
"24c5909c9d987a85455b69befdb5c97eba674dbefb358942c3da4d5cd8828dc8",
"2abc08b7ae182f739e0698ace8c6f608da4c59b7e635f16155855a0c62482e28",
"127ddf427a7a15f07b787a01b976690f2f8064a43afcdf193ab6eb5b5914f671",
"0a9feee63901d43e7b767c5f0f8e6d609222f9c44e5d5c1dce54d5afd094f5f4",
"ea9344c147c312f4e8be7b36992c67247c8... | 1.277125 |
pubchem:743202 | CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1 | 2a7890d297520dcee84154611b6da79a26d82eac071d39f195a554da2660884a | [
"CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O",
"CC1(C)S[C@@H]2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O",
"CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1",
"Cc1ccc2c(c1)C1CN(C)CCC1N2",
"CC(C)(Oc1ccc(Cl)cc1)C(=O)O",
"CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c... | [
"24c5909c9d987a85455b69befdb5c97eba674dbefb358942c3da4d5cd8828dc8",
"2abc08b7ae182f739e0698ace8c6f608da4c59b7e635f16155855a0c62482e28",
"127ddf427a7a15f07b787a01b976690f2f8064a43afcdf193ab6eb5b5914f671",
"0a9feee63901d43e7b767c5f0f8e6d609222f9c44e5d5c1dce54d5afd094f5f4",
"ea9344c147c312f4e8be7b36992c67247c8... | 1.276904 |
pubchem:743202 | CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1 | 2a7890d297520dcee84154611b6da79a26d82eac071d39f195a554da2660884a | [
"CCC(C)N",
"CCc1ccccc1CC",
"CC(C)(C)[C@@H](O)[C@@H](Cc1ccc(Cl)cc1)n1cncn1",
"O=C1CCC(C(=O)N2CCCCC2)N1",
"O=C(O)c1cc(Cl)ccc1Cl",
"C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1",
"CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC"
] | [
"add8c558013de474c9c2a96404e51f17f87e3fe841daeffe8d0936ff48d11e37",
"0a4fc0cff905e92fad2c6d5027ac8d75f1258aa7c7b9e5b0a65117bc4af846b9",
"f9634e823cff93f1dc9f43b1a13b0b9f07feb2d2a61a5f44074f4b7c04df76ac",
"f9984170c9b9c938d4031820bfdd74c81011ae262d6de63d5e75eec504ca79df",
"8597ddc437d436dda646a6da9cd4768768e... | 1.276904 |
pubchem:743202 | CCCCCCCCCc1ccc(OCCOCCO)cc1 | ec1d190c5db25f63f729304d8bb5ec9f9260ab8c7c4697836c4270974ceaeb1b | [
"CCC(C)N",
"CCc1ccccc1CC",
"CC(C)(C)[C@@H](O)[C@@H](Cc1ccc(Cl)cc1)n1cncn1",
"O=C1CCC(C(=O)N2CCCCC2)N1",
"O=C(O)c1cc(Cl)ccc1Cl",
"C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1",
"CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC"
] | [
"add8c558013de474c9c2a96404e51f17f87e3fe841daeffe8d0936ff48d11e37",
"0a4fc0cff905e92fad2c6d5027ac8d75f1258aa7c7b9e5b0a65117bc4af846b9",
"f9634e823cff93f1dc9f43b1a13b0b9f07feb2d2a61a5f44074f4b7c04df76ac",
"f9984170c9b9c938d4031820bfdd74c81011ae262d6de63d5e75eec504ca79df",
"8597ddc437d436dda646a6da9cd4768768e... | 1.276379 |
pubchem:743202 | CCCCCCCCCc1ccc(OCCOCCO)cc1 | ec1d190c5db25f63f729304d8bb5ec9f9260ab8c7c4697836c4270974ceaeb1b | [
"CCCCCCOC(C)=O",
"COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C",
"CCCCCCCCCCCl",
"NC(N)=S",
"O=C1NCCN1CCO",
"ClCC(Cl)(Cl)Cl",
"CN(C)CC/C=C1\\c2ccccc2COc2ccccc21"
] | [
"10b091be48f37ff5712269661080fb526ca6839dd724b1f6744957933df7cbb8",
"22b5ff9859ebde25bc7397cf130220f7c34db6d580effc50e11f5aa8408ab34b",
"bca1aa12d025f4beca43be6bc3baefd5f7b1196d0762a7b95fe8905502db9b07",
"61c97a0e5bf59b60bddaf5b3298c5077c93cca4733a11c81533e5084deb2cad4",
"07e79fbad5ffe1853711bcbbab8d290cba4... | 1.276379 |
pubchem:743202 | Clc1ccccc1-c1nc(-c2ccncc2)no1 | 5ce4e7eeb85f84b8e9660ed4fe83ddb9bde5c4f085e71643b7a0c84c934d1397 | [
"CCCCCCOC(C)=O",
"COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C",
"CCCCCCCCCCCl",
"NC(N)=S",
"O=C1NCCN1CCO",
"ClCC(Cl)(Cl)Cl",
"CN(C)CC/C=C1\\c2ccccc2COc2ccccc21"
] | [
"10b091be48f37ff5712269661080fb526ca6839dd724b1f6744957933df7cbb8",
"22b5ff9859ebde25bc7397cf130220f7c34db6d580effc50e11f5aa8408ab34b",
"bca1aa12d025f4beca43be6bc3baefd5f7b1196d0762a7b95fe8905502db9b07",
"61c97a0e5bf59b60bddaf5b3298c5077c93cca4733a11c81533e5084deb2cad4",
"07e79fbad5ffe1853711bcbbab8d290cba4... | 1.275837 |
pubchem:743202 | Clc1ccccc1-c1nc(-c2ccncc2)no1 | 5ce4e7eeb85f84b8e9660ed4fe83ddb9bde5c4f085e71643b7a0c84c934d1397 | [
"COc1nccnc1NS(=O)(=O)c1ccc(N)cc1",
"CCOP(=S)(OCC)SCCl",
"O=C(O)c1ccc(CO)o1",
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1",
"CCCCCCCCCCCCCCC",
"C1N2CN3CN1CN(C2)C3",
"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1"
] | [
"dfd3223c4c1bad14891919b5cfd42df8b343d3b3a23181257bdcbccc78a000a0",
"0e339d6f44300661f004e78af21cce16895110fdfc8cf0928ccaf290e841b68b",
"b44a14a9a92d6e73848ebbced9b629c5c87137ce064c54d8e64e7013d319518c",
"08a34c7c1a294387dcd430167ea4ce6bb73b11bfeddb34c39173cecb600bbcfc",
"7faca991130a61f28ec238b4ec40e30c5cb... | 1.275837 |
pubchem:743202 | O=CC(Br)(Br)Br | de5c78199ad20616264b0f7f05eac9989b076c9d2db4f6bc6d49495f69e449e4 | [
"COc1nccnc1NS(=O)(=O)c1ccc(N)cc1",
"CCOP(=S)(OCC)SCCl",
"O=C(O)c1ccc(CO)o1",
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1",
"CCCCCCCCCCCCCCC",
"C1N2CN3CN1CN(C2)C3",
"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1"
] | [
"dfd3223c4c1bad14891919b5cfd42df8b343d3b3a23181257bdcbccc78a000a0",
"0e339d6f44300661f004e78af21cce16895110fdfc8cf0928ccaf290e841b68b",
"b44a14a9a92d6e73848ebbced9b629c5c87137ce064c54d8e64e7013d319518c",
"08a34c7c1a294387dcd430167ea4ce6bb73b11bfeddb34c39173cecb600bbcfc",
"7faca991130a61f28ec238b4ec40e30c5cb... | 1.275503 |
pubchem:743202 | O=CC(Br)(Br)Br | de5c78199ad20616264b0f7f05eac9989b076c9d2db4f6bc6d49495f69e449e4 | [
"CCOP(=S)(OCC)SCSC(C)(C)C",
"C=CC(C)(O)CCC=C(C)C",
"CCC(=O)c1ccccc1",
"CC1(c2ccccc2)OC(C(=O)O)=CC1=O",
"N#Cc1ccncc1",
"COc1nc(N)nc2[nH]cnc12",
"Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
] | [
"6f5b326ed7fb53bbb7bb62ea7031e8d51f25b68d78880de4229c52a6165d024f",
"2db8df98067d2cff246f086453cb266a3d47daea7044cb50473d03bddf789433",
"3de1d2193c174e42502a1357258923f6c31b75b0125e82b847b2e4a960bb6a82",
"ed213fb78b2c22f1b83026621af21c4771495144b9e12651b4c039939507da83",
"d069fb988e2e86529176295998fd1cfc801... | 1.275503 |
pubchem:743202 | O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O | 2838cd31129061a22d93a64fd3a549a29325b6962580eddc29e7252adc2a7652 | [
"CCOP(=S)(OCC)SCSC(C)(C)C",
"C=CC(C)(O)CCC=C(C)C",
"CCC(=O)c1ccccc1",
"CC1(c2ccccc2)OC(C(=O)O)=CC1=O",
"N#Cc1ccncc1",
"COc1nc(N)nc2[nH]cnc12",
"Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
] | [
"6f5b326ed7fb53bbb7bb62ea7031e8d51f25b68d78880de4229c52a6165d024f",
"2db8df98067d2cff246f086453cb266a3d47daea7044cb50473d03bddf789433",
"3de1d2193c174e42502a1357258923f6c31b75b0125e82b847b2e4a960bb6a82",
"ed213fb78b2c22f1b83026621af21c4771495144b9e12651b4c039939507da83",
"d069fb988e2e86529176295998fd1cfc801... | 1.275458 |
pubchem:743202 | O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O | 2838cd31129061a22d93a64fd3a549a29325b6962580eddc29e7252adc2a7652 | [
"Clc1cc(Cl)c(Cl)nc1Cl",
"Brc1ccc(Br)c(Br)c1",
"CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2",
"CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O",
"CCCC(=O)Nc1ccc(O)c(C(C)=O)c1",
"O=c1[nH]c(=O)n([C@H]2CCCO2)cc1F",
"OC[C@@H](O)[C@@H](O)CO"
] | [
"29254cfc7cf1ce494922cb78c8f49cfb93f5b5d5794b921d02ecad1013a66cbd",
"39a605f9be7951c9d142ba5eeefce9a018c6e67555e447e52368c4a5aefd8682",
"2d442f1e82371ba89488a86e060703cb0f6d397196a2d2f8ac97b1b4677e9e84",
"90e0f78f0e5f42c90a07720e04835ca5bbf2932dbfe1ce588a9363f89827e56b",
"487f1cd5c264b5c0405c1d2fafdbdb9a84a... | 1.275458 |
pubchem:743202 | CC(C)=CCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O | 8072a7799688f2938e56f75f9712016f18d71efb15fc5114fd990e7d0dc67201 | [
"Clc1cc(Cl)c(Cl)nc1Cl",
"Brc1ccc(Br)c(Br)c1",
"CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2",
"CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O",
"CCCC(=O)Nc1ccc(O)c(C(C)=O)c1",
"O=c1[nH]c(=O)n([C@H]2CCCO2)cc1F",
"OC[C@@H](O)[C@@H](O)CO"
] | [
"29254cfc7cf1ce494922cb78c8f49cfb93f5b5d5794b921d02ecad1013a66cbd",
"39a605f9be7951c9d142ba5eeefce9a018c6e67555e447e52368c4a5aefd8682",
"2d442f1e82371ba89488a86e060703cb0f6d397196a2d2f8ac97b1b4677e9e84",
"90e0f78f0e5f42c90a07720e04835ca5bbf2932dbfe1ce588a9363f89827e56b",
"487f1cd5c264b5c0405c1d2fafdbdb9a84a... | 1.27417 |
pubchem:743202 | CC(C)=CCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O | 8072a7799688f2938e56f75f9712016f18d71efb15fc5114fd990e7d0dc67201 | [
"CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C",
"CCC(=O)OCc1ccccc1",
"NNC(N)=O",
"COc1ccc2cc(C(C)C(=O)O)ccc2c1",
"N=C(N)[Se]",
"C=COC(C)=O",
"CC[C@H](N)c1ccccc1"
] | [
"89ac61b908a552385aa5f16d86b49f471fb1bd285fe0ba1aaae2f792359af225",
"e9caeaaf77bb9e33c29065145ce01c874700fd1006dacc00aa6190d479ded8fa",
"2643958d2c17d7afdd111ccd9b96931dceb5cf1b0b3154afa2655793ca1ed313",
"e25f5eabae8262c2e43d49dc94e59851038e4906cf0b94ed9827a11835640dca",
"8d60c8dec563911523525f62cc701060f36... | 1.27417 |
pubchem:743202 | CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1 | 5123a3d900b1ac1a83ae00f283595cf12cf2b7fcd17f20789c4d8138d10a7216 | [
"CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C",
"CCC(=O)OCc1ccccc1",
"NNC(N)=O",
"COc1ccc2cc(C(C)C(=O)O)ccc2c1",
"N=C(N)[Se]",
"C=COC(C)=O",
"CC[C@H](N)c1ccccc1"
] | [
"89ac61b908a552385aa5f16d86b49f471fb1bd285fe0ba1aaae2f792359af225",
"e9caeaaf77bb9e33c29065145ce01c874700fd1006dacc00aa6190d479ded8fa",
"2643958d2c17d7afdd111ccd9b96931dceb5cf1b0b3154afa2655793ca1ed313",
"e25f5eabae8262c2e43d49dc94e59851038e4906cf0b94ed9827a11835640dca",
"8d60c8dec563911523525f62cc701060f36... | 1.273806 |
pubchem:743202 | CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1 | 5123a3d900b1ac1a83ae00f283595cf12cf2b7fcd17f20789c4d8138d10a7216 | [
"C=CCOC(=O)c1ccccc1C(=O)OCC=C",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C",
"CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1",
"CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC",
"ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl",
"Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C"
] | [
"0419eee655c0be9c41cf6dd874bcb20e82c1d73b3da06bc59153b2ebd384af11",
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"71efc942c725dacf9005464abebd006684da05efcc5513c05469759e1937e844",
"4f373e06b2930e62513ab282ce1bc55990c4a5fa6536d0d6926f715f2fcc48a5",
"118d7d01ddaa6cdb930a8053a61179b8a8d... | 1.273806 |
pubchem:743202 | CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1 | 4be7cb5df73e397f1e8f136f7fff1111a96369760f82cba0e971d9b25a2f4b55 | [
"C=CCOC(=O)c1ccccc1C(=O)OCC=C",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C",
"CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1",
"CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC",
"ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl",
"Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C"
] | [
"0419eee655c0be9c41cf6dd874bcb20e82c1d73b3da06bc59153b2ebd384af11",
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"71efc942c725dacf9005464abebd006684da05efcc5513c05469759e1937e844",
"4f373e06b2930e62513ab282ce1bc55990c4a5fa6536d0d6926f715f2fcc48a5",
"118d7d01ddaa6cdb930a8053a61179b8a8d... | 1.273792 |
pubchem:743202 | CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1 | 4be7cb5df73e397f1e8f136f7fff1111a96369760f82cba0e971d9b25a2f4b55 | [
"Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1",
"CCCCO[P+](=O)OCCCC",
"CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1",
"CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21",
"O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21",
"C1COC1",
"Cc1cc([N+](=O)[O-])ccc1N"
] | [
"df4c8fc534a2c028385bc58521e264b2a25a5ec9f2d8a43e5651610d78417939",
"7687a01a4b1a722dbf7dc2ad60c8a757ef315e0378bc1dfd1849d44e0fd9bb30",
"c45830a1b1d926ac1b6df7aee7aae900709e6f546f60b5a8725b9f72824f261c",
"47222452dbb01d5d62eb96f57d115149df7c3ee719ed0ac9fff6040f41400b3e",
"5afb4cee45f92f9db54859b474e8de0de45... | 1.273792 |
pubchem:743202 | c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1 | 9575ad146d85dda7312fae397c09cbc029820f567e348a78b50a6fbae77de362 | [
"Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1",
"CCCCO[P+](=O)OCCCC",
"CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1",
"CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21",
"O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21",
"C1COC1",
"Cc1cc([N+](=O)[O-])ccc1N"
] | [
"df4c8fc534a2c028385bc58521e264b2a25a5ec9f2d8a43e5651610d78417939",
"7687a01a4b1a722dbf7dc2ad60c8a757ef315e0378bc1dfd1849d44e0fd9bb30",
"c45830a1b1d926ac1b6df7aee7aae900709e6f546f60b5a8725b9f72824f261c",
"47222452dbb01d5d62eb96f57d115149df7c3ee719ed0ac9fff6040f41400b3e",
"5afb4cee45f92f9db54859b474e8de0de45... | 1.273732 |
pubchem:743202 | c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1 | 9575ad146d85dda7312fae397c09cbc029820f567e348a78b50a6fbae77de362 | [
"CC(C)(C1CCC(O)CC1)C1CCC(O)CC1",
"CC(=O)C1CCCCC1=O",
"CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C",
"CCCCN(CCCC)C(=S)S",
"CCn1cc[n+](C)c1",
"CCCCCC1=CCCC1=O",
"OCCc1ccccn1"
] | [
"0a30ac57645c9bb02ad5c361072b3325d7b3b6e8b356af3c5f46d655cb4487fc",
"250c05e9e8385a8ea419bb4589527b533b0bf63c3595a7ab62ae2f72f9d909d3",
"49a14b562dbd5a157f5dc7361208f586bfa77df72083c318a5dddf80881a4e05",
"5dab96db4da166ae65618b2c5cc3c88382138126d006ad611f05952fba3209d0",
"cab4c838e652d9a17056b591a5d98757450... | 1.273732 |
pubchem:743202 | CCCCCCCCCCCC(=O)O | 19a08fb93a79c267e9b73a507ebf1b0e083c219d511bb3f9d7cad67893fd2e8b | [
"CC(C)(C1CCC(O)CC1)C1CCC(O)CC1",
"CC(=O)C1CCCCC1=O",
"CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C",
"CCCCN(CCCC)C(=S)S",
"CCn1cc[n+](C)c1",
"CCCCCC1=CCCC1=O",
"OCCc1ccccn1"
] | [
"0a30ac57645c9bb02ad5c361072b3325d7b3b6e8b356af3c5f46d655cb4487fc",
"250c05e9e8385a8ea419bb4589527b533b0bf63c3595a7ab62ae2f72f9d909d3",
"49a14b562dbd5a157f5dc7361208f586bfa77df72083c318a5dddf80881a4e05",
"5dab96db4da166ae65618b2c5cc3c88382138126d006ad611f05952fba3209d0",
"cab4c838e652d9a17056b591a5d98757450... | 1.272503 |
pubchem:743202 | CCCCCCCCCCCC(=O)O | 19a08fb93a79c267e9b73a507ebf1b0e083c219d511bb3f9d7cad67893fd2e8b | [
"CC/C=C/CCCCCCCCCCOC(C)=O",
"CCCCCC(=O)O",
"C=CCO",
"O=C(C[S+]([O-])Cc1ccco1)NC/C=C\\COc1cc(CN2CCCCC2)ccn1",
"CCC(C)COC(C)=O",
"C=C(C)C1CC=C(C)C(O)C1",
"O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\\Br"
] | [
"9ec23a4097d11725a5886058e365160951fc9b0086e66b299ca65e96774e4134",
"c0d22b5f44c4ee10006de3b7b916c74f314aaa41abec5d6a6a7cb49811ff0f01",
"aa5130f1b438b19cb8fffaf90a6645407ac68a3a83b3f113f53f06d93f09913a",
"12bafbeb76e392c212ca9b2aefea1c05423580de0e3e332c785df236d5457ea7",
"d620ba0283a96660a732af61672a43ca18c... | 1.272503 |
pubchem:743202 | CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C | 80a50bca94b7bbb10939d3e498af6e8ca2a96d2c73631e0cd6bd1fd670d1e358 | [
"CC/C=C/CCCCCCCCCCOC(C)=O",
"CCCCCC(=O)O",
"C=CCO",
"O=C(C[S+]([O-])Cc1ccco1)NC/C=C\\COc1cc(CN2CCCCC2)ccn1",
"CCC(C)COC(C)=O",
"C=C(C)C1CC=C(C)C(O)C1",
"O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\\Br"
] | [
"9ec23a4097d11725a5886058e365160951fc9b0086e66b299ca65e96774e4134",
"c0d22b5f44c4ee10006de3b7b916c74f314aaa41abec5d6a6a7cb49811ff0f01",
"aa5130f1b438b19cb8fffaf90a6645407ac68a3a83b3f113f53f06d93f09913a",
"12bafbeb76e392c212ca9b2aefea1c05423580de0e3e332c785df236d5457ea7",
"d620ba0283a96660a732af61672a43ca18c... | 1.272503 |
pubchem:743202 | CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C | 80a50bca94b7bbb10939d3e498af6e8ca2a96d2c73631e0cd6bd1fd670d1e358 | [
"c1ccc2c(c1)Oc1ccccc1O2",
"O=C1CCCCCCCCCCCCCCO1",
"CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1",
"CCCCOC(=O)CC",
"Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
"CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C",
"COc1ccc(C=O)cc1"
] | [
"d0478c173535bbc3cfe4d8ae719c6200ec1d29ae9c61ae4887f8ae747e053c05",
"82f254225ba4a615bf20f0546dc0d7af7ff54615537d7569679b7084b777c1b4",
"04b997df6c8deff2b3d7617360ff514c7493167cf2d04e7821adada957d2b72b",
"2d1badcd4d0b9b5b344da9791779f938010d884a2c3405f670fa2cccee464503",
"45b4e3fb71aa28b3da4cc5a6559f66dfa26... | 1.272503 |
pubchem:743202 | Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N | bb59f00f5fa4208253b90b3dd2d53c2deee6ee385d88088121d4378745c8b74e | [
"c1ccc2c(c1)Oc1ccccc1O2",
"O=C1CCCCCCCCCCCCCCO1",
"CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1",
"CCCCOC(=O)CC",
"Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
"CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C",
"COc1ccc(C=O)cc1"
] | [
"d0478c173535bbc3cfe4d8ae719c6200ec1d29ae9c61ae4887f8ae747e053c05",
"82f254225ba4a615bf20f0546dc0d7af7ff54615537d7569679b7084b777c1b4",
"04b997df6c8deff2b3d7617360ff514c7493167cf2d04e7821adada957d2b72b",
"2d1badcd4d0b9b5b344da9791779f938010d884a2c3405f670fa2cccee464503",
"45b4e3fb71aa28b3da4cc5a6559f66dfa26... | 1.272503 |
pubchem:743202 | Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N | bb59f00f5fa4208253b90b3dd2d53c2deee6ee385d88088121d4378745c8b74e | [
"CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC",
"C=C(C)C1C=CC(C)C(=O)C1",
"COC(=O)c1ccccc1O",
"CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1",
"CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21",
"CCC(=O)c1cccc(Cl)c1",
"CCCCCCCCCCl"
] | [
"7b6338dbe547e4a1e5f8630b26550a289e76204e49ff51345b44f5bef09a228d",
"b6448bb14fdfaf1ea26d19971c9ead6fbcb5dce521129bc8905bb2485f3af3fa",
"ba32f470de57593d6beb558663bd415dac1a4723fba5fbfbeace92606d8bd3fa",
"bf16993efbde65688d4ff13e3b768e490c1f960c65dc60bc7b817b7a144a7223",
"7989eefeecfeb2756523784ac5f2b150c87... | 1.272503 |
pubchem:743202 | CC(C)(C)C1CCC(=Cc2c(O)c(O)c3ccccc3c2O)CC1 | c2e9d97529f8f190d149ffaa69254518fbef6d7c69f8e2f50a3f6538711c2dca | [
"CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC",
"C=C(C)C1C=CC(C)C(=O)C1",
"COC(=O)c1ccccc1O",
"CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1",
"CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21",
"CCC(=O)c1cccc(Cl)c1",
"CCCCCCCCCCl"
] | [
"7b6338dbe547e4a1e5f8630b26550a289e76204e49ff51345b44f5bef09a228d",
"b6448bb14fdfaf1ea26d19971c9ead6fbcb5dce521129bc8905bb2485f3af3fa",
"ba32f470de57593d6beb558663bd415dac1a4723fba5fbfbeace92606d8bd3fa",
"bf16993efbde65688d4ff13e3b768e490c1f960c65dc60bc7b817b7a144a7223",
"7989eefeecfeb2756523784ac5f2b150c87... | 1.272503 |
pubchem:743202 | CC(C)(C)C1CCC(=Cc2c(O)c(O)c3ccccc3c2O)CC1 | c2e9d97529f8f190d149ffaa69254518fbef6d7c69f8e2f50a3f6538711c2dca | [
"CC(=O)NNC(C)=O",
"O=C(Cl)c1ccccc1F",
"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",
"CC1CN1",
"NC(CCC(=O)O)C(=O)O",
"O=S(=O)(O)NC1CCCCC1",
"Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C"
] | [
"f1a7ec7f05d36a268bdd34963a70cef76eeef258f985ad090c125b2346aeea46",
"0d71fdf5b277ad84e7d8c1a9c8c214de5be849586de9557443dcf24375e4237d",
"6226b25bcd12d99bcfd18b93ddcfabb31a575b7256c15e2817af6a3fec5a02b9",
"9a7c15ad40f12eb3a7979f041e6564f8e4100366a58338803bb8cb304af270fa",
"145337c1b569bacc37a7c0366d8ab7ef81e... | 1.272503 |
pubchem:743202 | CCCCCCCCCCn1cc[n+](C)c1 | a9dc248f97ce6a2e15e297854ea1060efe313cdb47ec6af78197d69cd6bb2163 | [
"CC(=O)NNC(C)=O",
"O=C(Cl)c1ccccc1F",
"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",
"CC1CN1",
"NC(CCC(=O)O)C(=O)O",
"O=S(=O)(O)NC1CCCCC1",
"Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C"
] | [
"f1a7ec7f05d36a268bdd34963a70cef76eeef258f985ad090c125b2346aeea46",
"0d71fdf5b277ad84e7d8c1a9c8c214de5be849586de9557443dcf24375e4237d",
"6226b25bcd12d99bcfd18b93ddcfabb31a575b7256c15e2817af6a3fec5a02b9",
"9a7c15ad40f12eb3a7979f041e6564f8e4100366a58338803bb8cb304af270fa",
"145337c1b569bacc37a7c0366d8ab7ef81e... | 1.272154 |
pubchem:743202 | CCCCCCCCCCn1cc[n+](C)c1 | a9dc248f97ce6a2e15e297854ea1060efe313cdb47ec6af78197d69cd6bb2163 | [
"CC(C)=CCC/C(C)=C\\CO",
"CCCCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O",
"On1nnc2ccccc21",
"CCc1cccc(C)c1",
"Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br",
"CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O",
"Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1"
] | [
"9b851d7a31198eed3460c5e106a5b7d5c77eda024e409669b601bcdce6023a21",
"caea7ef14817527ba440927a1106800a5e18bc601a766f37756e65929b5e3915",
"c9957317b1444b673dd776a2450637fb8b8cd8197b21bc4b3f6b73fbe4d82b23",
"ed43a68816a398d0d2ac455dbb14578b734434380360c0868c3d89aa1151dcf5",
"522b223039d733fce68326b69bfa280e084... | 1.272154 |
pubchem:743202 | O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2 | 784b9e303f61f4be481fd05a57ad14afab7fb1925eb412d8e11a037243f32315 | [
"CC(C)=CCC/C(C)=C\\CO",
"CCCCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O",
"On1nnc2ccccc21",
"CCc1cccc(C)c1",
"Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br",
"CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O",
"Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1"
] | [
"9b851d7a31198eed3460c5e106a5b7d5c77eda024e409669b601bcdce6023a21",
"caea7ef14817527ba440927a1106800a5e18bc601a766f37756e65929b5e3915",
"c9957317b1444b673dd776a2450637fb8b8cd8197b21bc4b3f6b73fbe4d82b23",
"ed43a68816a398d0d2ac455dbb14578b734434380360c0868c3d89aa1151dcf5",
"522b223039d733fce68326b69bfa280e084... | 1.270837 |
pubchem:743202 | O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2 | 784b9e303f61f4be481fd05a57ad14afab7fb1925eb412d8e11a037243f32315 | [
"O=C(O)Cc1cccc2ccccc12",
"CCCCCCCN",
"OCCCCCCO",
"CC(=O)Nc1ccc(C)cc1C",
"N#CCCCC(C#N)CCC#N",
"COc1ccc(N)c(OC)c1",
"Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2"
] | [
"83204d7da64e16fdcef2c7923488761edd4ace13433ade1faa51eb997df10fd1",
"43b5eb6d32c2d785d20f684be70db3e3a9eb08d9fe5d7d91f5ff1352ceded53f",
"27202c8d3f1cb2829e61dcde21c6f901486470abb2abd58ccad36ceb9a7b4e5a",
"ddace9cc97a30ce4607024ebb6edb700c4a88cc495d1382cfe5bc88981d9fea2",
"bb10d8bed0c8c8da308f0b340dd806ffb04... | 1.270837 |
pubchem:743202 | Nc1ccc(N=Nc2ccc(N)cc2)cc1 | 97b6c48f2869cc2403592e4a2e948e7bfad0ca6dce32f654437ac6c38f9c1144 | [
"O=C(O)Cc1cccc2ccccc12",
"CCCCCCCN",
"OCCCCCCO",
"CC(=O)Nc1ccc(C)cc1C",
"N#CCCCC(C#N)CCC#N",
"COc1ccc(N)c(OC)c1",
"Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2"
] | [
"83204d7da64e16fdcef2c7923488761edd4ace13433ade1faa51eb997df10fd1",
"43b5eb6d32c2d785d20f684be70db3e3a9eb08d9fe5d7d91f5ff1352ceded53f",
"27202c8d3f1cb2829e61dcde21c6f901486470abb2abd58ccad36ceb9a7b4e5a",
"ddace9cc97a30ce4607024ebb6edb700c4a88cc495d1382cfe5bc88981d9fea2",
"bb10d8bed0c8c8da308f0b340dd806ffb04... | 1.270468 |
pubchem:743202 | Nc1ccc(N=Nc2ccc(N)cc2)cc1 | 97b6c48f2869cc2403592e4a2e948e7bfad0ca6dce32f654437ac6c38f9c1144 | [
"O=[N+]([O-])c1ccccc1O",
"CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1",
"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",
"CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1",
"CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC",
"O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O",
"... | [
"1ea98b6395e7bfaab0a22c7acf9a57c4f99c11e18a1cf0d2e28039797677498f",
"e5c1345123d7bf03aff92bbf98725fa3170cbae6b7175e681814fded64a218c0",
"244d0a5ca4b1077ec36e9945c2c3a91467d9c50a2f4129fb67879e341e89ef58",
"69806f649e38321f9da7253cadd68619824b7fdac2c451f5f57f97d176188689",
"a27c34e7ee8f03e3a170f6eb03e5b6b6bb8... | 1.270468 |
pubchem:743202 | COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 | e8216e9af4fcda58a3e2996fb2434337488be8a201e96528a9bae84e7aa8028d | [
"O=[N+]([O-])c1ccccc1O",
"CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1",
"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",
"CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1",
"CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC",
"O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O",
"... | [
"1ea98b6395e7bfaab0a22c7acf9a57c4f99c11e18a1cf0d2e28039797677498f",
"e5c1345123d7bf03aff92bbf98725fa3170cbae6b7175e681814fded64a218c0",
"244d0a5ca4b1077ec36e9945c2c3a91467d9c50a2f4129fb67879e341e89ef58",
"69806f649e38321f9da7253cadd68619824b7fdac2c451f5f57f97d176188689",
"a27c34e7ee8f03e3a170f6eb03e5b6b6bb8... | 1.270355 |
pubchem:743202 | COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 | e8216e9af4fcda58a3e2996fb2434337488be8a201e96528a9bae84e7aa8028d | [
"CCCCOCCOCCO",
"CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1",
"C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21",
"OCCCc1ccccc1",
"CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I",
"CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\\C)CCC=C(C)C",
"Cc1ccc(C)c(C)c1"
] | [
"c895c4c4f979f5b675d40b0c978c092d14229079d2796d2c9925a2f9d4dce4a8",
"68ad96e4152b33925dbbf298b7b747d410ab2725b375dc375e0c39be31062390",
"833666a8c400b7ad46f00444de9fe00551d68d79131e06155d9b0fd6e7d7bfa4",
"22bf303dafd6834620595d06f830beada17171a3c2c449ee1c06cf42b41cc172",
"9b966b43664a57b3f1120e6c03f5956f0fd... | 1.270355 |
pubchem:743202 | C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 644a9d193decffc2be14551ca1ddbd74d20f64307697c8d92bd0ac2f01bb1857 | [
"CCCCOCCOCCO",
"CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1",
"C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21",
"OCCCc1ccccc1",
"CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I",
"CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\\C)CCC=C(C)C",
"Cc1ccc(C)c(C)c1"
] | [
"c895c4c4f979f5b675d40b0c978c092d14229079d2796d2c9925a2f9d4dce4a8",
"68ad96e4152b33925dbbf298b7b747d410ab2725b375dc375e0c39be31062390",
"833666a8c400b7ad46f00444de9fe00551d68d79131e06155d9b0fd6e7d7bfa4",
"22bf303dafd6834620595d06f830beada17171a3c2c449ee1c06cf42b41cc172",
"9b966b43664a57b3f1120e6c03f5956f0fd... | 1.26917 |
pubchem:743202 | C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 644a9d193decffc2be14551ca1ddbd74d20f64307697c8d92bd0ac2f01bb1857 | [
"CC(=O)CC(=O)N(C)C",
"CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1",
"CCCOC(=O)C(C)O",
"CC1OC(=O)C(C)OC1=O",
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2",
"Nc1cc(C(F)(F)F)ccc1S",
"CC(C)(O)CCc1ccccc1"
] | [
"bb87cd06f88bf4cd11450b6e231f7e48b8f02daffbaf5b3b8406a5183dad5042",
"e8b4167c990e7eb6414c1aefd31907715a32d5d1e37f5dff4fa81da6af4902d8",
"84f15f28406838e8f9a8fd090f32f3e8e1d228e6d22b6ffb9cf8cf54984a7cfe",
"1e1caaf18ed55dbf6b842ed1c7bea4164213bed88c8e06efb406fef174a91c6c",
"3357f63d7045857d5c462cf3c121c5bd22d... | 1.26917 |
pubchem:743217 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4 | [
"CCCOC(=O)NCCCN(C)C",
"CCCCCC/C=C/C(=O)OC",
"Cc1cc(C)cc([N+](=O)[O-])c1",
"C=COCC1CCC(CO)CC1",
"Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1",
"CCN(CC)CCc1nc(-c2ccccc2)no1",
"CCOC(=O)c1ccccc1O"
] | [
"ce13bab3154fe258641654423f217dabe029eddef0b13b7a8b05d556cf13ac2e",
"4b511b626f635b95faf95302951f1b31a6411b18b15d5459c3f03a758f1e68c8",
"3cd60f2c4734bcf7a67d0168f29c22ec8f56e0f8a050213a2115abf2aae17181",
"6827e655616e3e7028e997d212269dd758906be848447eb60b1a24ff3c7a10b0",
"48ab42af003bae4b4588602a290cce30a67... | 1.297501 |
pubchem:743217 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4 | [
"CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C",
"O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1",
"OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1",
"CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21",
"O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1",
"Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2",
"O=C(O)Cc1ccc(Cl)cc1Cl"
] | [
"e19468d4ac140aa3ce503fc1add8f4406df6e16c894fb85d22066420ec98f64f",
"cf8bb123433d161c5dedcfcb08656aff4d61f675256500304dbd93a57c966837",
"15c073a3fa73364c72cf71d5cdb87c81c54aac5a791eeedb5b25a4e1d035a998",
"c9451141b652ca79692888c683347e443ee02e42080560a2c3d528f32b4513a8",
"14b9bbd032adfcfca010c62456e9d6b71f0... | 1.297501 |
pubchem:743217 | C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4C2C3=O)O1 | d68770ba6902c7101e43aa47538818159be40c0d3cbe67347857b03fc8967f1c | [
"CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C",
"O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1",
"OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1",
"CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21",
"O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1",
"Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2",
"O=C(O)Cc1ccc(Cl)cc1Cl"
] | [
"e19468d4ac140aa3ce503fc1add8f4406df6e16c894fb85d22066420ec98f64f",
"cf8bb123433d161c5dedcfcb08656aff4d61f675256500304dbd93a57c966837",
"15c073a3fa73364c72cf71d5cdb87c81c54aac5a791eeedb5b25a4e1d035a998",
"c9451141b652ca79692888c683347e443ee02e42080560a2c3d528f32b4513a8",
"14b9bbd032adfcfca010c62456e9d6b71f0... | 1.287504 |
pubchem:743217 | C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4C2C3=O)O1 | d68770ba6902c7101e43aa47538818159be40c0d3cbe67347857b03fc8967f1c | [
"Cc1occ(O)c1O",
"NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1",
"Nc1nccs1",
"C1CCC2OC2C1",
"OCCSCSCCO",
"CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1",
"CC(C)c1ccccc1C(C)C"
] | [
"6b38e1eb3536786382404b725b53d3544315479060750965dc3fd85c0f6cf7cb",
"9ddbb6ff651bae7f04498ba6b11d0ba29957d2b9a3b0f23596850d9e71a6a86e",
"d2625ba76859535078a84eea521f1c675ea80a50f9df1ce630bfb5dcb2dac711",
"78d4812342a7f88534719c2c2b467b0e7b72f0ecfbe8e31818f971d57d8d8a2b",
"31da88b744cfdd7585524642f889a83bd83... | 1.287504 |
pubchem:743217 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"Cc1occ(O)c1O",
"NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1",
"Nc1nccs1",
"C1CCC2OC2C1",
"OCCSCSCCO",
"CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1",
"CC(C)c1ccccc1C(C)C"
] | [
"6b38e1eb3536786382404b725b53d3544315479060750965dc3fd85c0f6cf7cb",
"9ddbb6ff651bae7f04498ba6b11d0ba29957d2b9a3b0f23596850d9e71a6a86e",
"d2625ba76859535078a84eea521f1c675ea80a50f9df1ce630bfb5dcb2dac711",
"78d4812342a7f88534719c2c2b467b0e7b72f0ecfbe8e31818f971d57d8d8a2b",
"31da88b744cfdd7585524642f889a83bd83... | 1.287003 |
pubchem:743217 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"CC1=C(C(=O)Nc2ccccc2)SCCO1",
"Oc1ccc(Cc2ccccc2)cc1",
"CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O",
"Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12",
"O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1",
"Clc1cccc(SC2CCNCC2)n1",
"CCOC(C)(C)C"
] | [
"6efeaf3e8d41c30378037ca7cc763ddbc2e51af89e09a65bdc1f01a3af4010b2",
"65698dbdfcd8e491389a03cd4eba5b529d818437cd366852d5c436af9db680f1",
"bc86bc8ee5ffbb621d4452873fbb48c7cad077327ca73e284fa6332bb0ac2453",
"af1f490573fb90a44d8c071a553df8f3fb4bee34b58a75b43afe3aedb8f05fa0",
"db0f1a12fcbc34e700cd1092117dd989378... | 1.287003 |
pubchem:743217 | COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 | 2c7b1e859df3557308ad4db2dda569c26e93e0e738f8eac22afdff0edd97fe4a | [
"CC1=C(C(=O)Nc2ccccc2)SCCO1",
"Oc1ccc(Cc2ccccc2)cc1",
"CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O",
"Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12",
"O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1",
"Clc1cccc(SC2CCNCC2)n1",
"CCOC(C)(C)C"
] | [
"6efeaf3e8d41c30378037ca7cc763ddbc2e51af89e09a65bdc1f01a3af4010b2",
"65698dbdfcd8e491389a03cd4eba5b529d818437cd366852d5c436af9db680f1",
"bc86bc8ee5ffbb621d4452873fbb48c7cad077327ca73e284fa6332bb0ac2453",
"af1f490573fb90a44d8c071a553df8f3fb4bee34b58a75b43afe3aedb8f05fa0",
"db0f1a12fcbc34e700cd1092117dd989378... | 1.282503 |
pubchem:743217 | COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 | 2c7b1e859df3557308ad4db2dda569c26e93e0e738f8eac22afdff0edd97fe4a | [
"COCC(O)CO",
"NC(=O)NS(=O)(=O)c1ccc(N)cc1",
"CN(N=O)C(N)=O",
"CCC(=O)OC1(c2ccccc2)CCN(C)CC1",
"CC(C=Cc1c(C)c(O)c2ccccc2c1O)=CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
"O=c1c2ccccc2nnn1CCl",
"CC(=O)CCc1ccc(O)cc1"
] | [
"481de006022ac85a04a02ac45d48ee1dbe3d9e50ad38cc4b5a14d6582e85fb17",
"71af86f02ec2936ab7c0b7cf22dca266d9d9b1aba4f2f4436232ab8a6d448847",
"49e9e5ab9032974c01a8a1b1d2f66bfb51f681474c79e185e7b01343279be086",
"95adc300202115f583affda02fcc8c64888bdb15bfc7f0844d1b1e04b00ed483",
"fd70fe8072055d7bb2113c11ff65c8648fb... | 1.282503 |
pubchem:743217 | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2 | b3e07b9153f553828514678ceee9a74a5f21aed02468527240ca6267ccf6ffa0 | [
"COCC(O)CO",
"NC(=O)NS(=O)(=O)c1ccc(N)cc1",
"CN(N=O)C(N)=O",
"CCC(=O)OC1(c2ccccc2)CCN(C)CC1",
"CC(C=Cc1c(C)c(O)c2ccccc2c1O)=CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
"O=c1c2ccccc2nnn1CCl",
"CC(=O)CCc1ccc(O)cc1"
] | [
"481de006022ac85a04a02ac45d48ee1dbe3d9e50ad38cc4b5a14d6582e85fb17",
"71af86f02ec2936ab7c0b7cf22dca266d9d9b1aba4f2f4436232ab8a6d448847",
"49e9e5ab9032974c01a8a1b1d2f66bfb51f681474c79e185e7b01343279be086",
"95adc300202115f583affda02fcc8c64888bdb15bfc7f0844d1b1e04b00ed483",
"fd70fe8072055d7bb2113c11ff65c8648fb... | 1.277503 |
pubchem:743217 | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2 | b3e07b9153f553828514678ceee9a74a5f21aed02468527240ca6267ccf6ffa0 | [
"Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
"Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"CC/C=C\\CCCCCCCCCCOC(C)=O",
"CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21",
"CCn1cc[n+](C)c1",
"CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
"C[C@]12CCC(=O)C=C1C=CC1[C@@H]2CC[C@@]2(C)[C@... | [
"45b4e3fb71aa28b3da4cc5a6559f66dfa26a62b27046cf7524c23735e242c413",
"49815a0f992a277c4fa0fb1c544fbeea838996e1696b5634505ac3f3741e4cf0",
"3f94504990041c8e00266024be576a2a047dd55604113c4929e4e478ec20bb31",
"c5583fa18895c84d0c5445df4046d8c4ea91245c033e15f7110c003504758ad9",
"cab4c838e652d9a17056b591a5d98757450... | 1.277503 |
pubchem:743217 | 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(-c2ccccc2)nnc1NCCN1CCOCC1",
"Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"CC/C=C\\CCCCCCCCCCOC(C)=O",
"CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21",
"CCn1cc[n+](C)c1",
"CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
"C[C@]12CCC(=O)C=C1C=CC1[C@@H]2CC[C@@]2(C)[C@... | [
"45b4e3fb71aa28b3da4cc5a6559f66dfa26a62b27046cf7524c23735e242c413",
"49815a0f992a277c4fa0fb1c544fbeea838996e1696b5634505ac3f3741e4cf0",
"3f94504990041c8e00266024be576a2a047dd55604113c4929e4e478ec20bb31",
"c5583fa18895c84d0c5445df4046d8c4ea91245c033e15f7110c003504758ad9",
"cab4c838e652d9a17056b591a5d98757450... | 1.265837 |
pubchem:743217 | 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 | [
"Cc1ccc(N)cc1N",
"CCCCN1C(=O)C([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2",
"Oc1oc(O)c2c1CC=CC2",
"CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]",
"Oc1ccccc1-c1ccccc1",
"Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1",
"O=C(NC(Cc1ccccc1)C(O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1"
] | [
"d9976def946c882eb2de18fa92cda3821d05b881ba60bf67c79465f0a77a36fc",
"c93a4deb0472a9dd2ed4c6a3872c5d82e45a5763d9dbf7010e7ec6f64ee6088e",
"d50f62accfe5d679a326b74833072fc17b73807e28caceef4cec30bee4734c81",
"022cca14327e002d3a60f39d0031ce99f885987b214378acd8cbdcdceac5f58e",
"7b37e59d2eb1b43f6850dea1491c866d055... | 1.265837 |
pubchem:743217 | CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 | 990ec687284f7c7df22bd943d79752f52df6c4bf00f2342f4c54b911a8825676 | [
"Cc1ccc(N)cc1N",
"CCCCN1C(=O)C([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2",
"Oc1oc(O)c2c1CC=CC2",
"CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]",
"Oc1ccccc1-c1ccccc1",
"Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1",
"O=C(NC(Cc1ccccc1)C(O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1"
] | [
"d9976def946c882eb2de18fa92cda3821d05b881ba60bf67c79465f0a77a36fc",
"c93a4deb0472a9dd2ed4c6a3872c5d82e45a5763d9dbf7010e7ec6f64ee6088e",
"d50f62accfe5d679a326b74833072fc17b73807e28caceef4cec30bee4734c81",
"022cca14327e002d3a60f39d0031ce99f885987b214378acd8cbdcdceac5f58e",
"7b37e59d2eb1b43f6850dea1491c866d055... | 1.26367 |
pubchem:743217 | CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 | 990ec687284f7c7df22bd943d79752f52df6c4bf00f2342f4c54b911a8825676 | [
"O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"NC(Cc1c[nH]c2ccccc12)C(=O)O",
"Nc1nc(N)nc(NC2CC2)n1",
"Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12",
"CC(=O)c1ccc2c(c1)CCCC2",
"CC(=O)CC(C)(C)C1CCCCC1"
] | [
"24fd1469e50c9b58042acfd018dc5672f8a5007002250192b4994266474d7ef4",
"a0fed1dee1cc886b4e2787ec14cee849b8d6ba80c752aa281f53702d3ee69092",
"640e1867764f94cafe2d991b23e1b000681c8619e07309c47eb26888b7938b6e",
"50c46df7dd427a73d3a32fd52580ea909968ec4fa0bcb6328b8393a279477745",
"d7356a3ab834a4f8dc47f172120a84bd56d... | 1.26367 |
pubchem:743217 | CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 | 99938a0fd94f4d976fd4ab1eb16869a275bf3e3110ea8fda8a1ba15b40afca3e | [
"O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"NC(Cc1c[nH]c2ccccc12)C(=O)O",
"Nc1nc(N)nc(NC2CC2)n1",
"Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12",
"CC(=O)c1ccc2c(c1)CCCC2",
"CC(=O)CC(C)(C)C1CCCCC1"
] | [
"24fd1469e50c9b58042acfd018dc5672f8a5007002250192b4994266474d7ef4",
"a0fed1dee1cc886b4e2787ec14cee849b8d6ba80c752aa281f53702d3ee69092",
"640e1867764f94cafe2d991b23e1b000681c8619e07309c47eb26888b7938b6e",
"50c46df7dd427a73d3a32fd52580ea909968ec4fa0bcb6328b8393a279477745",
"d7356a3ab834a4f8dc47f172120a84bd56d... | 1.25917 |
pubchem:743217 | CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 | 99938a0fd94f4d976fd4ab1eb16869a275bf3e3110ea8fda8a1ba15b40afca3e | [
"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I",
"CCC(C)(CCC(C)C)C(=O)O",
"CCCCCCCCCCCCCOS(=O)(=O)O",
"C=CC(=O)O",
"ClCC(Cl)Cl",
"CCC(=O)O[C@]1(C(=O)SCF)[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",
"CCC[N+]1(C)CCCC1"
] | [
"67a765a243dbfff14caf9556b7222ffdd1025cdf9446d8b3ffed427b5f120646",
"75668644f21f01b67ab7aa310e6cbf4f862349f28675d93f8cf691519bd67af7",
"01a36363021b5fbaf58d0372cb4a4909dbfeee4e5341d2d8058e331f583d1c2c",
"59665130c5d6cb3b96b15f88fc4c2f006a7e111c9c53ca874090e976a7fa296e",
"7de06586755516d024d75240318fe7b20ce... | 1.25917 |
pubchem:743217 | 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 | [
"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I",
"CCC(C)(CCC(C)C)C(=O)O",
"CCCCCCCCCCCCCOS(=O)(=O)O",
"C=CC(=O)O",
"ClCC(Cl)Cl",
"CCC(=O)O[C@]1(C(=O)SCF)[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",
"CCC[N+]1(C)CCCC1"
] | [
"67a765a243dbfff14caf9556b7222ffdd1025cdf9446d8b3ffed427b5f120646",
"75668644f21f01b67ab7aa310e6cbf4f862349f28675d93f8cf691519bd67af7",
"01a36363021b5fbaf58d0372cb4a4909dbfeee4e5341d2d8058e331f583d1c2c",
"59665130c5d6cb3b96b15f88fc4c2f006a7e111c9c53ca874090e976a7fa296e",
"7de06586755516d024d75240318fe7b20ce... | 1.257503 |
pubchem:743217 | 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 | [
"CC(Cc1ccccc1)NCCCCl",
"Cc1nnc(-c2ccccc2)c(=O)n1N",
"CN(C)c1ccc(N=Nc2ccccc2)cc1",
"CCN(CC)CCOC(=O)c1ccc(N)cc1",
"O=C(O)CCCCCCCCCCC(=O)O",
"COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC",
"CC(=O)OC1C2(C)CCC(C2)C1(C)C"
] | [
"055d09e0d9912f269d4c32f2635e8f7313aeede21104cc702ae47e053b0bf449",
"d1804144c49488f4c526a7fd5ce6a9ccadc2d6c92437ee6a621765e48fe581e1",
"e3efa2f9b0a97763da98317b5581b160dd8b51f615a55aa352256bbfcb524bfb",
"8409afb5dfb2fc706dc3fc4fabcab7194356a4ed2203e460070ec7f7365ba356",
"cf5e910417a820c45b6674508e56bbf4880... | 1.257503 |
pubchem:743217 | CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 | 038af1e376e4d8ba5b950a9895707ee74afede794f58bba8f079cee71e653fcf | [
"CC(Cc1ccccc1)NCCCCl",
"Cc1nnc(-c2ccccc2)c(=O)n1N",
"CN(C)c1ccc(N=Nc2ccccc2)cc1",
"CCN(CC)CCOC(=O)c1ccc(N)cc1",
"O=C(O)CCCCCCCCCCC(=O)O",
"COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC",
"CC(=O)OC1C2(C)CCC(C2)C1(C)C"
] | [
"055d09e0d9912f269d4c32f2635e8f7313aeede21104cc702ae47e053b0bf449",
"d1804144c49488f4c526a7fd5ce6a9ccadc2d6c92437ee6a621765e48fe581e1",
"e3efa2f9b0a97763da98317b5581b160dd8b51f615a55aa352256bbfcb524bfb",
"8409afb5dfb2fc706dc3fc4fabcab7194356a4ed2203e460070ec7f7365ba356",
"cf5e910417a820c45b6674508e56bbf4880... | 1.252581 |
pubchem:743217 | CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 | 038af1e376e4d8ba5b950a9895707ee74afede794f58bba8f079cee71e653fcf | [
"CC(=O)NC1CCSC1=O",
"CC(=O)Nc1cc([As](=O)(O)O)ccc1O",
"O=C(O)Cc1c[nH]c2ccccc12",
"N=C(N)N=C(N)N1CCOCC1",
"CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1",
"Cc1ccncc1",
"c1ccc2cc3ccccc3cc2c1"
] | [
"c2e3f498c009ea5690049a8a8b65841fba01672ce7762a5bb82348cf6806cd42",
"b3236f3e3235be5dde6addbfcfb8d92acc2e7c997fbbc0711581144b7b87b425",
"c60a7e4a016ee82a449f1c5891d57702461796fc3eeb1cef9950b0e641f8cf8c",
"ec0b3d6d94acda8589f98dca2c47d7edb5ea757c965df09a2d73a1761071b883",
"6677521222479d853493c879a6afdec5864... | 1.252581 |
pubchem:743217 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O | d4eb99670fc258ab5b6971b24ad0cac104b53b934feee5822e39953e502f4499 | [
"CC(=O)NC1CCSC1=O",
"CC(=O)Nc1cc([As](=O)(O)O)ccc1O",
"O=C(O)Cc1c[nH]c2ccccc12",
"N=C(N)N=C(N)N1CCOCC1",
"CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1",
"Cc1ccncc1",
"c1ccc2cc3ccccc3cc2c1"
] | [
"c2e3f498c009ea5690049a8a8b65841fba01672ce7762a5bb82348cf6806cd42",
"b3236f3e3235be5dde6addbfcfb8d92acc2e7c997fbbc0711581144b7b87b425",
"c60a7e4a016ee82a449f1c5891d57702461796fc3eeb1cef9950b0e641f8cf8c",
"ec0b3d6d94acda8589f98dca2c47d7edb5ea757c965df09a2d73a1761071b883",
"6677521222479d853493c879a6afdec5864... | 1.252503 |
pubchem:743217 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O | d4eb99670fc258ab5b6971b24ad0cac104b53b934feee5822e39953e502f4499 | [
"c1ccc(CCCc2ccccn2)cc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OC",
"CC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C",
"O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21",
"CCCc1ccc(OC)cc1",
"CCCCCCCCCCOS(=O)(=O)O",
"O=S(=O)(O)CC(O)CCl"
] | [
"bec32e66440b585f93abc03229b43094502810418f73ac7ea5d76c38a47d5cdf",
"067506e3e503020d0f169b9a20c1006349124a0dca46c78fc0be1a631cc75468",
"7db110e38fbcf767b7c7210972e8754888fca0cebbfcc2d682f2dd12ccd64808",
"efbf2a0765f356e56e5872d9fec2c906a04f350d10674d5a25cf709c33086dd6",
"4a290c861aa7f7ef88454c898cbad6d47ed... | 1.252503 |
pubchem:743217 | O=c1ccc(=[N+]([O-])O)c2c(=O)c3c(=[N+]([O-])O)ccc(=O)c3c(=O)c12 | 703864ed5a7500bbd8fe309a3420db1e52bf605ca60cb708465ffa5b7b56b59f | [
"c1ccc(CCCc2ccccn2)cc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OC",
"CC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C",
"O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21",
"CCCc1ccc(OC)cc1",
"CCCCCCCCCCOS(=O)(=O)O",
"O=S(=O)(O)CC(O)CCl"
] | [
"bec32e66440b585f93abc03229b43094502810418f73ac7ea5d76c38a47d5cdf",
"067506e3e503020d0f169b9a20c1006349124a0dca46c78fc0be1a631cc75468",
"7db110e38fbcf767b7c7210972e8754888fca0cebbfcc2d682f2dd12ccd64808",
"efbf2a0765f356e56e5872d9fec2c906a04f350d10674d5a25cf709c33086dd6",
"4a290c861aa7f7ef88454c898cbad6d47ed... | 1.25047 |
pubchem:743217 | O=c1ccc(=[N+]([O-])O)c2c(=O)c3c(=[N+]([O-])O)ccc(=O)c3c(=O)c12 | 703864ed5a7500bbd8fe309a3420db1e52bf605ca60cb708465ffa5b7b56b59f | [
"O=C1CC(c2ccc(Cl)cc2)CC(=O)N1",
"CCCCC(CC)COC(=O)c1ccccc1",
"OCC(CO)(CO)CO",
"CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl",
"CCN(CC)CCOc1ccc(/C(=C(\\Cl)c2ccccc2)c2ccccc2)cc1",
"CC(S)C(C)S",
"COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1"
] | [
"ff2f74440474d41556a6fe6d010a2fc4f4aabc58b9faf3e1b46da46ead7636f0",
"333cd06a7f8e6d63e6e7abd8ba92c0178d97ab972e9dd3faa50cfbacf19f3d1b",
"8d188af261cfcbeb148d6a14728d3345c312ff78391003c0952ee31e3aed814b",
"86db8bc4ce27e1b5cc386f98334c02042b9aa4158e16b016b1bc9d33da95b058",
"1a7db0335a0a341accd73e6efd6b4bedc7a... | 1.25047 |
pubchem:743217 | COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1 | e81cff6ac0110db90e2fdbccccf1b12b6e372e09f1dcae538a8825ad943c752a | [
"O=C1CC(c2ccc(Cl)cc2)CC(=O)N1",
"CCCCC(CC)COC(=O)c1ccccc1",
"OCC(CO)(CO)CO",
"CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl",
"CCN(CC)CCOc1ccc(/C(=C(\\Cl)c2ccccc2)c2ccccc2)cc1",
"CC(S)C(C)S",
"COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1"
] | [
"ff2f74440474d41556a6fe6d010a2fc4f4aabc58b9faf3e1b46da46ead7636f0",
"333cd06a7f8e6d63e6e7abd8ba92c0178d97ab972e9dd3faa50cfbacf19f3d1b",
"8d188af261cfcbeb148d6a14728d3345c312ff78391003c0952ee31e3aed814b",
"86db8bc4ce27e1b5cc386f98334c02042b9aa4158e16b016b1bc9d33da95b058",
"1a7db0335a0a341accd73e6efd6b4bedc7a... | 1.25 |
pubchem:743217 | COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1 | e81cff6ac0110db90e2fdbccccf1b12b6e372e09f1dcae538a8825ad943c752a | [
"C1=Cc2ccccc2C1",
"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1",
"O=C(O)c1ccc(OCCN2CCCCC2)cc1",
"NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1",
"Cc1cc(C)c(N)cc1C",
"O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I",
"O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O"
] | [
"710d49df8b519111a81788f7bbdfd86f012a6b800b51298e469e6140d7a3a679",
"36e9f102affc019cf920c549f587e6e8f2645890acf12edf7334c7a505b26cf4",
"16a476df99497bd1783749302477948d6c298f1f18dfb386b053cf07a77c77da",
"398efe0a3dd554fd75211da645dfa9ecb41933f67502354edd4fcc15bd8a4c58",
"fa0f086c063b22fcd21fdfb8682375f21aa... | 1.25 |
pubchem:743217 | CCCC[n+]1ccc(C)cc1 | bec7a43624727a0b342d75e6b1b6b5b030b29b604bab92def7b967adc2e28877 | [
"C1=Cc2ccccc2C1",
"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1",
"O=C(O)c1ccc(OCCN2CCCCC2)cc1",
"NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1",
"Cc1cc(C)c(N)cc1C",
"O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I",
"O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O"
] | [
"710d49df8b519111a81788f7bbdfd86f012a6b800b51298e469e6140d7a3a679",
"36e9f102affc019cf920c549f587e6e8f2645890acf12edf7334c7a505b26cf4",
"16a476df99497bd1783749302477948d6c298f1f18dfb386b053cf07a77c77da",
"398efe0a3dd554fd75211da645dfa9ecb41933f67502354edd4fcc15bd8a4c58",
"fa0f086c063b22fcd21fdfb8682375f21aa... | 1.25 |
pubchem:743217 | CCCC[n+]1ccc(C)cc1 | bec7a43624727a0b342d75e6b1b6b5b030b29b604bab92def7b967adc2e28877 | [
"CC(C)(C)c1n[nH]c(=S)n(N)c1=O",
"CCOC(=O)c1c(C)n(C)c2ccc(O)cc12",
"C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N",
"CCCCC",
"Oc1ccc(Oc2ccccc2)cc1",
"CCOC(=O)C1OC1(C)c1ccccc1",
"CCCCOC(=O)C(C)OC(=O)CCC"
] | [
"98195c408e569e2cb4e3eef1cc13cd64bc89d6eba7e47198fed1a57784e84072",
"15a52ab23f9d035005aaea5563beeb4a40327e019a93ffc8b43b922c48ae3111",
"cc3de63ea0592d60c39a094268ca119ec582a322ca5c1bfc56d2f455223dbf04",
"17b80bc751e1f35c75d6ada07267a5fd9981b7b3655cffcaf94a636e93eb27ba",
"0d37fad7c14f4836e7046018b7482a82bee... | 1.25 |
pubchem:743217 | Fc1ccccc1[C@@H](F)COC1CCC(Nc2ncnc3[nH]ncc23)CC1 | a7706c8481e5c324583a2c68913be1f626120f5edcf58111e823aca3e460d328 | [
"CC(C)(C)c1n[nH]c(=S)n(N)c1=O",
"CCOC(=O)c1c(C)n(C)c2ccc(O)cc12",
"C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N",
"CCCCC",
"Oc1ccc(Oc2ccccc2)cc1",
"CCOC(=O)C1OC1(C)c1ccccc1",
"CCCCOC(=O)C(C)OC(=O)CCC"
] | [
"98195c408e569e2cb4e3eef1cc13cd64bc89d6eba7e47198fed1a57784e84072",
"15a52ab23f9d035005aaea5563beeb4a40327e019a93ffc8b43b922c48ae3111",
"cc3de63ea0592d60c39a094268ca119ec582a322ca5c1bfc56d2f455223dbf04",
"17b80bc751e1f35c75d6ada07267a5fd9981b7b3655cffcaf94a636e93eb27ba",
"0d37fad7c14f4836e7046018b7482a82bee... | 1.25 |
pubchem:743217 | Fc1ccccc1[C@@H](F)COC1CCC(Nc2ncnc3[nH]ncc23)CC1 | a7706c8481e5c324583a2c68913be1f626120f5edcf58111e823aca3e460d328 | [
"C#CC(O)(/C=C/Cl)CC",
"Oc1ccc2ccccc2c1",
"Cc1ccccc1C(=O)O",
"CC(CO)(CO)[N+](=O)[O-]",
"Cc1ccccc1C(N)=O",
"NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O",
"Cc1ccnc(N)c1"
] | [
"d31096dbdc320121a84777d206cc284d9541e59d4502bcfad66e3be0374cac51",
"45a524c6b7883abbf847fd5aa2b147ae314e59fe450d2accb1a7fa708b608724",
"748fe0e541dee12872302d8bfc6074fa9225e95c4597f2a38d75b499097dac02",
"d059c6d522c74ede8428148ce59cae19949b1c164fab0f03c87fe77ca3256e9c",
"80a3a09243e379736ea0b8826235b64b3b0... | 1.25 |
pubchem:743217 | C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 644a9d193decffc2be14551ca1ddbd74d20f64307697c8d92bd0ac2f01bb1857 | [
"C#CC(O)(/C=C/Cl)CC",
"Oc1ccc2ccccc2c1",
"Cc1ccccc1C(=O)O",
"CC(CO)(CO)[N+](=O)[O-]",
"Cc1ccccc1C(N)=O",
"NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O",
"Cc1ccnc(N)c1"
] | [
"d31096dbdc320121a84777d206cc284d9541e59d4502bcfad66e3be0374cac51",
"45a524c6b7883abbf847fd5aa2b147ae314e59fe450d2accb1a7fa708b608724",
"748fe0e541dee12872302d8bfc6074fa9225e95c4597f2a38d75b499097dac02",
"d059c6d522c74ede8428148ce59cae19949b1c164fab0f03c87fe77ca3256e9c",
"80a3a09243e379736ea0b8826235b64b3b0... | 1.25 |
pubchem:743217 | C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 644a9d193decffc2be14551ca1ddbd74d20f64307697c8d92bd0ac2f01bb1857 | [
"CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2",
"O=C(O)Cc1cccc2ccccc12",
"CCO[Si](CC(C)C)(OCC)OCC",
"CCc1cccc(C)c1N(C(=O)CCl)C(C)COC",
"NC(C(=O)O)C(O)c1ccc(O)c(O)c1",
"CC(C)Cn1cnc2c(N)nc3ccccc3c21",
"CC(C)C(=O)c1ccccc1"
] | [
"8d385535892e513af41d9d80a86397c7f4ab56b21dc7c3edf689deff6d30d728",
"83204d7da64e16fdcef2c7923488761edd4ace13433ade1faa51eb997df10fd1",
"997a2aee9687aa7a7ce995a33e8bfc3b6ccea9208a50f2bb7cc9c615421c6525",
"fafe3c57380cbc5489706628767638f1f5806762407e7b035469589ac1972f18",
"e8153eae6768b65e5da46c65cd257d2de7f... | 1.25 |
pubchem:743217 | Cn1c(=O)cc(Oc2ccc(F)cc2F)c2cnc(NCC(C)(C)O)nc21 | 83e39ea2167a2d803a3c94eecb6e78237eb954d973dfb7bc64fcfa575969eb41 | [
"CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2",
"O=C(O)Cc1cccc2ccccc12",
"CCO[Si](CC(C)C)(OCC)OCC",
"CCc1cccc(C)c1N(C(=O)CCl)C(C)COC",
"NC(C(=O)O)C(O)c1ccc(O)c(O)c1",
"CC(C)Cn1cnc2c(N)nc3ccccc3c21",
"CC(C)C(=O)c1ccccc1"
] | [
"8d385535892e513af41d9d80a86397c7f4ab56b21dc7c3edf689deff6d30d728",
"83204d7da64e16fdcef2c7923488761edd4ace13433ade1faa51eb997df10fd1",
"997a2aee9687aa7a7ce995a33e8bfc3b6ccea9208a50f2bb7cc9c615421c6525",
"fafe3c57380cbc5489706628767638f1f5806762407e7b035469589ac1972f18",
"e8153eae6768b65e5da46c65cd257d2de7f... | 1.25 |
pubchem:743217 | Cn1c(=O)cc(Oc2ccc(F)cc2F)c2cnc(NCC(C)(C)O)nc21 | 83e39ea2167a2d803a3c94eecb6e78237eb954d973dfb7bc64fcfa575969eb41 | [
"Cc1cccc(Br)c1",
"NNC(=O)c1cccnc1",
"CCC(=O)CC",
"Cc1ccccc1C=O",
"CCCCC(=O)Cl",
"CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O",
"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"
] | [
"8ad60727aecdbfeb1afad3575e00f68b222122d009dac2a1b1d8d78d5d832c9d",
"6e079bc2bddc3c9b547d9412528b2c70c16ba26b4a842fadd05bbf30d19cfd4c",
"5c60918aba5fe74636e9e1e9a64cdf0dce48c0f0fe9f520f2fb5062300125f69",
"55a2d6ea5f21bc47e930c237108081f309a549d45a58dd8c88076bf6539680d0",
"50ea4fa508fd27b1e621d4c43eac4906b1a... | 1.25 |
pubchem:743217 | NNc1nncc2ccccc12 | ff7f2fde5e014e2757b4363e9e43994aa7180d34ab2bd3b818c602cdaa117251 | [
"Cc1cccc(Br)c1",
"NNC(=O)c1cccnc1",
"CCC(=O)CC",
"Cc1ccccc1C=O",
"CCCCC(=O)Cl",
"CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O",
"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"
] | [
"8ad60727aecdbfeb1afad3575e00f68b222122d009dac2a1b1d8d78d5d832c9d",
"6e079bc2bddc3c9b547d9412528b2c70c16ba26b4a842fadd05bbf30d19cfd4c",
"5c60918aba5fe74636e9e1e9a64cdf0dce48c0f0fe9f520f2fb5062300125f69",
"55a2d6ea5f21bc47e930c237108081f309a549d45a58dd8c88076bf6539680d0",
"50ea4fa508fd27b1e621d4c43eac4906b1a... | 1.25 |
pubchem:743217 | NNc1nncc2ccccc12 | ff7f2fde5e014e2757b4363e9e43994aa7180d34ab2bd3b818c602cdaa117251 | [
"O=C(Cc1ccccc1)OCc1ccccc1",
"Cc1ccc(S(=O)(=O)NCl)cc1",
"CCN(CC)CC(=O)Nc1c(C)cccc1C",
"CC(=O)OC/C=C(\\C)CCC=C(C)C",
"C=CC(=O)N1CCOCC1",
"O=S(=O)(O)CCO",
"C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O"
] | [
"c2fc6037d360eb6d3964db33a2b4ebd4b2cf43bffb0e8c31b05630603f3bab06",
"b6d796e29271921ceab82831848464c41175069cf9be86b78bf0e5c6a7ed2c27",
"0ce23c92eaec715bb9f063c6230b1c3dd0f95b55dee8d36d5d6d62d6c7239cb2",
"7bb6d3a246e43c5aaca8c9c3efcc62602f00a02f135172827356a9e0a7caa9de",
"8d64dd27a4ae730e975921bad33cb9b7697... | 1.25 |
pubchem:743217 | CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | 7ef9f809774db472db13360440c3486bad149f4416cac12ce985bdc1e2552654 | [
"O=C(Cc1ccccc1)OCc1ccccc1",
"Cc1ccc(S(=O)(=O)NCl)cc1",
"CCN(CC)CC(=O)Nc1c(C)cccc1C",
"CC(=O)OC/C=C(\\C)CCC=C(C)C",
"C=CC(=O)N1CCOCC1",
"O=S(=O)(O)CCO",
"C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O"
] | [
"c2fc6037d360eb6d3964db33a2b4ebd4b2cf43bffb0e8c31b05630603f3bab06",
"b6d796e29271921ceab82831848464c41175069cf9be86b78bf0e5c6a7ed2c27",
"0ce23c92eaec715bb9f063c6230b1c3dd0f95b55dee8d36d5d6d62d6c7239cb2",
"7bb6d3a246e43c5aaca8c9c3efcc62602f00a02f135172827356a9e0a7caa9de",
"8d64dd27a4ae730e975921bad33cb9b7697... | 1.25 |
pubchem:743217 | CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | 7ef9f809774db472db13360440c3486bad149f4416cac12ce985bdc1e2552654 | [
"O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1",
"C=CCN(CC=C)CC=C",
"CCC(=O)O[C@]1(C(=O)CCl)[C... | [
"98636b9160454e1c04a3be43a3684351902d2b8dec784721b99e1696e08d737a",
"a3a4ba10d4bdfdfd262ef400eab3aba944d89c2c3916d29bae268cf5cb633137",
"acf065071cf1b627e7dd25749c265ac2bef324b9eed4dd826aa3eb913418c115",
"4415d6ae6cfb96323491554f426f2394dff1ea35866761480ecc8e88bbbf7c7c",
"f5e51bd849f222e5b460f65e6a456acb0af... | 1.25 |
pubchem:743217 | COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21 | 4e389151510fe0b1ff170fbc1b85ac188b1024e83cac318b959c8c91c491a354 | [
"O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1",
"C=CCN(CC=C)CC=C",
"CCC(=O)O[C@]1(C(=O)CCl)[C... | [
"98636b9160454e1c04a3be43a3684351902d2b8dec784721b99e1696e08d737a",
"a3a4ba10d4bdfdfd262ef400eab3aba944d89c2c3916d29bae268cf5cb633137",
"acf065071cf1b627e7dd25749c265ac2bef324b9eed4dd826aa3eb913418c115",
"4415d6ae6cfb96323491554f426f2394dff1ea35866761480ecc8e88bbbf7c7c",
"f5e51bd849f222e5b460f65e6a456acb0af... | 1.25 |
pubchem:743217 | COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21 | 4e389151510fe0b1ff170fbc1b85ac188b1024e83cac318b959c8c91c491a354 | [
"CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21",
"CCCCCCCC#N",
"O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1",
"O=C(Cl)c1cccc(C(=O)Cl)c1",
"C[Sn](Cl)(Cl)Cl",
"Cc1cc(N)c(S(=O)(=O)O)cc1Cl",
"CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C"
] | [
"6cdd660bd6bbb79e6f4aad3d6e75bb957dfcb029e8d572c4bd9b71a86c10a51f",
"7d5bc0e5e1e2a5b462f761094c5fbecbe14cd8b5dde3308b0559435edbc3b930",
"e54b7e5800a854b8ffaa0904aa4e21b2c46b1407cbc4e8398e7255dd93f5b611",
"cd35089bdaa373571ac21087b639d5309395b9548a7b691bc6931ef7655d52e4",
"ef645d0503405fdcdb551bf922191bee6a7... | 1.25 |
pubchem:743217 | CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC | 815daa653f5eebf3e79d92cdf972906df484e960551be7bca07d27554f6718d0 | [
"CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21",
"CCCCCCCC#N",
"O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1",
"O=C(Cl)c1cccc(C(=O)Cl)c1",
"C[Sn](Cl)(Cl)Cl",
"Cc1cc(N)c(S(=O)(=O)O)cc1Cl",
"CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C"
] | [
"6cdd660bd6bbb79e6f4aad3d6e75bb957dfcb029e8d572c4bd9b71a86c10a51f",
"7d5bc0e5e1e2a5b462f761094c5fbecbe14cd8b5dde3308b0559435edbc3b930",
"e54b7e5800a854b8ffaa0904aa4e21b2c46b1407cbc4e8398e7255dd93f5b611",
"cd35089bdaa373571ac21087b639d5309395b9548a7b691bc6931ef7655d52e4",
"ef645d0503405fdcdb551bf922191bee6a7... | 1.25 |
pubchem:743217 | CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC | 815daa653f5eebf3e79d92cdf972906df484e960551be7bca07d27554f6718d0 | [
"O=C1CCN(c2ccccc2)N1",
"CC(C)(C)C(=O)C(Cl)Cl",
"CCN(C=O)CC",
"O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"CCCCC=CC=CCC=O",
"COc1cc(-c2ccc(N)c(OC)c2)ccc1N",
"Nc1cc([N+](=O)[O-])ccc1O"
] | [
"53a8199aaee4e126e651b8dba63d9b6da593e27c3b37a0a6a82a984b671123e1",
"1c83d4e4f6f97f48bc74ecf19c7a1a9c48e92fe8a816f71a27bf8ea9968ac570",
"caacbdebc63ac3f3d0efafc520edf01bdf7ff16fe4709507253e7cba26764602",
"d156c7f61581a866704b47b085929bb6d3b505ebc49798f3339e71b0c101ade2",
"7974966fe61bf3c73a274c036c8e1bf4b4d... | 1.25 |
pubchem:743217 | CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 | 99f2d45059f24332ea7f522116ec2580cd6822c718ab19c2f793d88314ff97ff | [
"O=C1CCN(c2ccccc2)N1",
"CC(C)(C)C(=O)C(Cl)Cl",
"CCN(C=O)CC",
"O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"CCCCC=CC=CCC=O",
"COc1cc(-c2ccc(N)c(OC)c2)ccc1N",
"Nc1cc([N+](=O)[O-])ccc1O"
] | [
"53a8199aaee4e126e651b8dba63d9b6da593e27c3b37a0a6a82a984b671123e1",
"1c83d4e4f6f97f48bc74ecf19c7a1a9c48e92fe8a816f71a27bf8ea9968ac570",
"caacbdebc63ac3f3d0efafc520edf01bdf7ff16fe4709507253e7cba26764602",
"d156c7f61581a866704b47b085929bb6d3b505ebc49798f3339e71b0c101ade2",
"7974966fe61bf3c73a274c036c8e1bf4b4d... | 1.25 |
pubchem:743217 | CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 | 99f2d45059f24332ea7f522116ec2580cd6822c718ab19c2f793d88314ff97ff | [
"Nc1nc(N)nc(-c2ccccc2)n1",
"C[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12",
"CC1CC(=O)O1",
"CC(C)(C)OOC(C)(C)C",
"Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]",
"C=C(C)c1cccc(C(=C)C)c1",
"CC(C)CCCCCCc1ccc(OCCOCCO)cc1"
] | [
"b8224aef3e6e9ee25a1ba28074532e042fa013b2f984dee31e208da452ae2654",
"7e39365784b9eb34bc64aaae606752298eca11cb1010a41d1d74e837a222f8a6",
"ae64ef76dffd48a0f455cb9e22c54e8b1a2a89de7feff2f9504845e9c0a4ed70",
"4e2a5ac8cf39409984448bcabb2a97ebc154bb1daa0354188dd06453f82eebb1",
"caa492e9bb0fc37ef78f5ca250405bf7348... | 1.25 |
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