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:960 | c1cc(OCC2CO2)cc(OCC2CO2)c1 | 2defa62b0afefe371baf7f117aa6ab7c676bc7a7e936a66e93ded82ed185a65f | [
"CCOP(=S)(OCC)SCSC(C)(C)C",
"CN(C)c1ccc(N(C)C)cc1",
"O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1",
"CCOC(=O)C1OC1(C)c1ccccc1",
"CCC(O)C(C)(C)C",
"Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1",
"Oc1ccc(Cl)cc1Cc1ccccc1"
] | [
"6f5b326ed7fb53bbb7bb62ea7031e8d51f25b68d78880de4229c52a6165d024f",
"2cde61c59927282789b6a80e4058689e8cd54782359e893c6e4ed543f95c1455",
"aaf3025934d6694a94f3f2fec014a21d5ef2ab5a1176eef5f443bd4f5bd2748a",
"3d5232120da40e5ba6a02b7f082b37815386f8f9936dad281733122410a4e8c8",
"3f0740493ae314ea8505e72d174271b88a1... | 1.25 |
pubchem:960 | c1cc(OCC2CO2)cc(OCC2CO2)c1 | 2defa62b0afefe371baf7f117aa6ab7c676bc7a7e936a66e93ded82ed185a65f | [
"N#CC(=N)C(N)C#N",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1",
"O=[N+]([O-])/C=C/c1ccccc1",
"CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O",
"C=CC(=O)CC",
"Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1",
"Nc1ccc(O)c(C(=O)O)c1"
] | [
"52dc15d59092aec911b7f55f508707f1f4b717b41ec1860b21d20d2f2eee3a42",
"5525a7a1a3901089c83027fa95d262034fa6cda440159397e30e7b93464b4234",
"0e66a5dc933041806b7daa23f5d10b95307f843f757292b69ccd5d843c4bc20b",
"cacc96e825b1e46542ef77101366f26a4feaee86fded3fa19412ed41764af720",
"7154099b643037c3bce6044e292e70cbc47... | 1.25 |
pubchem:960 | Oc1c(I)cc(Cl)c2cccnc12 | afb9184c6875164d53a68f15610b2d315e031e51a7c0afb614eb5238bc2814c2 | [
"N#CC(=N)C(N)C#N",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1",
"O=[N+]([O-])/C=C/c1ccccc1",
"CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O",
"C=CC(=O)CC",
"Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1",
"Nc1ccc(O)c(C(=O)O)c1"
] | [
"52dc15d59092aec911b7f55f508707f1f4b717b41ec1860b21d20d2f2eee3a42",
"5525a7a1a3901089c83027fa95d262034fa6cda440159397e30e7b93464b4234",
"0e66a5dc933041806b7daa23f5d10b95307f843f757292b69ccd5d843c4bc20b",
"cacc96e825b1e46542ef77101366f26a4feaee86fded3fa19412ed41764af720",
"7154099b643037c3bce6044e292e70cbc47... | 1.25 |
pubchem:960 | Oc1c(I)cc(Cl)c2cccnc12 | afb9184c6875164d53a68f15610b2d315e031e51a7c0afb614eb5238bc2814c2 | [
"COc1c2ccoc2cc2oc(=O)ccc12",
"CCC(=O)C=CC1=C(C)CCCC1(C)C",
"Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
"O=C(Cl)c1c(Cl)cccc1Cl",
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"Cc1ccc2cccnc2c1",
"CN(C)N=Nc1[nH]cnc1C(N)=O"
] | [
"8668dff2dd77aa2f15fd17acadff4e49e2ef8a197f17b9f9b199951e608f1c44",
"1423c24623b5372b9702452d10cf919cfbf13bc7fd2f69a61adf0f3ab32b389a",
"6a36e26c4a35e628fd21f0e591d86230149c85d6159e02e8b85eae5a9e5a0251",
"65754c3f9abea802cccfdc91f1e9010df5306b5d86f9621977af99cd3b03eba3",
"032856a2a8e6c7cfb1f428d143a83edc4e1... | 1.25 |
pubchem:960 | CC=C1C(=O)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 4d34f96a808cf33e11405983e3e886adfb2583bf86f65aacdbf10888211e2cb7 | [
"COc1c2ccoc2cc2oc(=O)ccc12",
"CCC(=O)C=CC1=C(C)CCCC1(C)C",
"Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
"O=C(Cl)c1c(Cl)cccc1Cl",
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"Cc1ccc2cccnc2c1",
"CN(C)N=Nc1[nH]cnc1C(N)=O"
] | [
"8668dff2dd77aa2f15fd17acadff4e49e2ef8a197f17b9f9b199951e608f1c44",
"1423c24623b5372b9702452d10cf919cfbf13bc7fd2f69a61adf0f3ab32b389a",
"6a36e26c4a35e628fd21f0e591d86230149c85d6159e02e8b85eae5a9e5a0251",
"65754c3f9abea802cccfdc91f1e9010df5306b5d86f9621977af99cd3b03eba3",
"032856a2a8e6c7cfb1f428d143a83edc4e1... | 1.25 |
pubchem:960 | CC=C1C(=O)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 4d34f96a808cf33e11405983e3e886adfb2583bf86f65aacdbf10888211e2cb7 | [
"O=[N+]([O-])c1ccc(Cl)cc1",
"CNC(=O)Oc1cccc2ccccc12",
"O=NN(CCO)CCO",
"CC(CCl)OC(C)CCl",
"Nc1ccc(Sc2ccc(N)cc2)cc1",
"C1CCOC1",
"S=C(S)NCCNC(=S)S"
] | [
"a42924c1516909a064774d11d60d8da32a479833c26533a13f8d5082864bddc2",
"812ead353fb2ed3ea2a326ddd801fc6177ffa04b95911454381cf11b1ffc7ed3",
"e95d4293f7d53ed14a57cd3ff29bc1cf137bde78c6ebf2b90aa51eec4e46b9b6",
"d57fa3e8a552681ca39af1cd90d10c512b7d983a604b5273af8a87993c5a7938",
"1660e70ae7ad86f00ba96fdf72e1a7ebafc... | 1.25 |
pubchem:960 | CCCCCCCCCc1ccc(O)cc1 | 3d332ddbbb030561216493c02349e3e10772b920c0097d9ff93987db47822d92 | [
"O=[N+]([O-])c1ccc(Cl)cc1",
"CNC(=O)Oc1cccc2ccccc12",
"O=NN(CCO)CCO",
"CC(CCl)OC(C)CCl",
"Nc1ccc(Sc2ccc(N)cc2)cc1",
"C1CCOC1",
"S=C(S)NCCNC(=S)S"
] | [
"a42924c1516909a064774d11d60d8da32a479833c26533a13f8d5082864bddc2",
"812ead353fb2ed3ea2a326ddd801fc6177ffa04b95911454381cf11b1ffc7ed3",
"e95d4293f7d53ed14a57cd3ff29bc1cf137bde78c6ebf2b90aa51eec4e46b9b6",
"d57fa3e8a552681ca39af1cd90d10c512b7d983a604b5273af8a87993c5a7938",
"1660e70ae7ad86f00ba96fdf72e1a7ebafc... | 1.25 |
pubchem:960 | CCCCCCCCCc1ccc(O)cc1 | 3d332ddbbb030561216493c02349e3e10772b920c0097d9ff93987db47822d92 | [
"O=P(O)(OCc1ccccc1)OCc1ccccc1",
"Nc1ccc(-c2ccc(N)c(O)c2)cc1O",
"NCCNc1cccc2ccccc12",
"Cc1ccc(N)cc1O",
"CSSC",
"C=CCc1ccc(OC)c(OC)c1",
"COc1ccc(C)cc1N"
] | [
"ce88fec6f579e2a6b0f1be554608047d9a85f3a72d32250545f5454b9a0054aa",
"491fa968573c38505b8df06bf5419f64fffe3414295977b29f298ef0ac6f2938",
"ef7964f3ce042b4a7bee14e229cd19cb361be1d3ced6fe0a5a99cf1a8d5563f5",
"4502710bb9722f14ec418a50d8b4fa3d6d0db3fc2c466b93bdea6e839dd30545",
"7d8cb779f81792cb3346284bdc36d3e715c... | 1.25 |
pubchem:960 | CC(=O)Nc1ccc(C(=O)CCl)cc1 | 57d4eca68335e7fe2aec710c87bc7f1f0e9c32bbae91ad3d1e28ba01249644da | [
"O=P(O)(OCc1ccccc1)OCc1ccccc1",
"Nc1ccc(-c2ccc(N)c(O)c2)cc1O",
"NCCNc1cccc2ccccc12",
"Cc1ccc(N)cc1O",
"CSSC",
"C=CCc1ccc(OC)c(OC)c1",
"COc1ccc(C)cc1N"
] | [
"ce88fec6f579e2a6b0f1be554608047d9a85f3a72d32250545f5454b9a0054aa",
"491fa968573c38505b8df06bf5419f64fffe3414295977b29f298ef0ac6f2938",
"ef7964f3ce042b4a7bee14e229cd19cb361be1d3ced6fe0a5a99cf1a8d5563f5",
"4502710bb9722f14ec418a50d8b4fa3d6d0db3fc2c466b93bdea6e839dd30545",
"7d8cb779f81792cb3346284bdc36d3e715c... | 1.25 |
pubchem:960 | CC(=O)Nc1ccc(C(=O)CCl)cc1 | 57d4eca68335e7fe2aec710c87bc7f1f0e9c32bbae91ad3d1e28ba01249644da | [
"CNC(=O)c1ccccc1",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1",
"C=CC(N)=O",
"CC1=CC(C)(C)Nc2ccccc21",
"C=C(C)C(=O)OCC(C)C",
"O=C(O)c1ccc(Cl)cc1Cl"
] | [
"1a3338eedd6bb9d870e7be7909c8f79485c496589870fca7ffb734685bc03541",
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"6692c3b64d343f3b6a96cd02cbf121fe334cdce79c262fa48bfd0ae8c0f192e0",
"70c3bf5054d2b2b9c8504d387a132eaddad384ba115171950f723021eaca5729",
"cf08e032282ef83b28e0f920096c375841d... | 1.25 |
pubchem:960 | ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl | a3edc1672f8bc116c93f3c7604f39620cfbf58f0088f760dc85dd24945a6a89b | [
"CNC(=O)c1ccccc1",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1",
"C=CC(N)=O",
"CC1=CC(C)(C)Nc2ccccc21",
"C=C(C)C(=O)OCC(C)C",
"O=C(O)c1ccc(Cl)cc1Cl"
] | [
"1a3338eedd6bb9d870e7be7909c8f79485c496589870fca7ffb734685bc03541",
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"6692c3b64d343f3b6a96cd02cbf121fe334cdce79c262fa48bfd0ae8c0f192e0",
"70c3bf5054d2b2b9c8504d387a132eaddad384ba115171950f723021eaca5729",
"cf08e032282ef83b28e0f920096c375841d... | 1.25 |
pubchem:960 | ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl | a3edc1672f8bc116c93f3c7604f39620cfbf58f0088f760dc85dd24945a6a89b | [
"CC(C)=O",
"FC(F)(F)c1ccc(Cl)cc1",
"Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1",
"Cc1ccc(C(=O)O)cc1[N+](=O)[O-]",
"CCOP(=O)(CC)OCC",
"BrC/C=C/CBr",
"O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1"
] | [
"de84a3a5e7d86fb53fe767b079b6e324b7f486e3ee690b86b06fd5d7231fb01c",
"4a3c3a973750279ac23c6a6f803a11f2c8a2c332441c11016c45a31ef9c83d82",
"b851dba1c19f570b0a34418cccc12b7556e10a6aac66521140b7ecdd6a8bd558",
"87722bfe2ccb0dece5446cd5318fa1c5025f4bafd41fe4e8a2e01088716debb0",
"1f2b3f16a170853d5f19214a029d436d1b9... | 1.25 |
pubchem:960 | O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | 0f23f54d08d17636bfd2b5108142a11cdcf14996fa959b81898b2f6db500f3c2 | [
"CC(C)=O",
"FC(F)(F)c1ccc(Cl)cc1",
"Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1",
"Cc1ccc(C(=O)O)cc1[N+](=O)[O-]",
"CCOP(=O)(CC)OCC",
"BrC/C=C/CBr",
"O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1"
] | [
"de84a3a5e7d86fb53fe767b079b6e324b7f486e3ee690b86b06fd5d7231fb01c",
"4a3c3a973750279ac23c6a6f803a11f2c8a2c332441c11016c45a31ef9c83d82",
"b851dba1c19f570b0a34418cccc12b7556e10a6aac66521140b7ecdd6a8bd558",
"87722bfe2ccb0dece5446cd5318fa1c5025f4bafd41fe4e8a2e01088716debb0",
"1f2b3f16a170853d5f19214a029d436d1b9... | 1.25 |
pubchem:960 | O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | 0f23f54d08d17636bfd2b5108142a11cdcf14996fa959b81898b2f6db500f3c2 | [
"Cc1ccc(C)c([N+](=O)[O-])c1",
"C1=CC2C3C=CC(C3)C2C1",
"CCCCCCCCC",
"CC(C)(C)OOC(C)(C)C",
"NC(N)=S",
"ClCC(Cl)CCl",
"O=Cc1ccco1"
] | [
"4c7f6cfc7beff06e581030b5c0bcdad6703200bcf0ad232e0e4f50594823a8fc",
"f17354c378e47218766a48a6814b0a2ac5acb5bbed0ae552aa1103a6e168382d",
"108f43e75351066861462228fb14ac7dd04e7c9b2b3b459ed82e2e393a65c284",
"4e2a5ac8cf39409984448bcabb2a97ebc154bb1daa0354188dd06453f82eebb1",
"61c97a0e5bf59b60bddaf5b3298c5077c93... | 1.25 |
pubchem:960 | CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 | 568d8466aaefbe99b131ad915e3ce7f0b929f233b0ce6cd700e38b176cfc3109 | [
"Cc1ccc(C)c([N+](=O)[O-])c1",
"C1=CC2C3C=CC(C3)C2C1",
"CCCCCCCCC",
"CC(C)(C)OOC(C)(C)C",
"NC(N)=S",
"ClCC(Cl)CCl",
"O=Cc1ccco1"
] | [
"4c7f6cfc7beff06e581030b5c0bcdad6703200bcf0ad232e0e4f50594823a8fc",
"f17354c378e47218766a48a6814b0a2ac5acb5bbed0ae552aa1103a6e168382d",
"108f43e75351066861462228fb14ac7dd04e7c9b2b3b459ed82e2e393a65c284",
"4e2a5ac8cf39409984448bcabb2a97ebc154bb1daa0354188dd06453f82eebb1",
"61c97a0e5bf59b60bddaf5b3298c5077c93... | 1.25 |
pubchem:960 | CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 | 568d8466aaefbe99b131ad915e3ce7f0b929f233b0ce6cd700e38b176cfc3109 | [
"C=CC(=O)NCNC(=O)C=C",
"Oc1ccccc1",
"CC(C)OC(=O)Cc1ccccc1",
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"O=C(O)C(Br)CBr",
"c1ccc(CSCc2ccccc2)cc1",
"O=c1cc(-c2ccccc2)oc2ccccc12"
] | [
"67a34385622c0c261bf903f59c9bd9c38a1e5e72cb8a4da8a16461bdd9d251dd",
"82b0491cd46906e019a1b589ed783ef4e293fc4e9c0626cf5afd843d80b26c9c",
"6d3a2d0def78b8a06268736ea9e6756e4cc2765e316df9453a53f3d8368e63ec",
"410ccfc76f20b2dc47f078ed4e1dbe95b894527f8941c4a86836d81c4b86a855",
"2091c1467a4d45ff95a3d5cf2a2e14df1ec... | 1.25 |
pubchem:960 | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | 5f30b9c5cf4c88f6e8549cf540e62a5f8c8a2848962e402dcf312a323bf4feab | [
"C=CC(=O)NCNC(=O)C=C",
"Oc1ccccc1",
"CC(C)OC(=O)Cc1ccccc1",
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"O=C(O)C(Br)CBr",
"c1ccc(CSCc2ccccc2)cc1",
"O=c1cc(-c2ccccc2)oc2ccccc12"
] | [
"67a34385622c0c261bf903f59c9bd9c38a1e5e72cb8a4da8a16461bdd9d251dd",
"82b0491cd46906e019a1b589ed783ef4e293fc4e9c0626cf5afd843d80b26c9c",
"6d3a2d0def78b8a06268736ea9e6756e4cc2765e316df9453a53f3d8368e63ec",
"410ccfc76f20b2dc47f078ed4e1dbe95b894527f8941c4a86836d81c4b86a855",
"2091c1467a4d45ff95a3d5cf2a2e14df1ec... | 1.25 |
pubchem:960 | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | 5f30b9c5cf4c88f6e8549cf540e62a5f8c8a2848962e402dcf312a323bf4feab | [
"Clc1ccc(Cl)c(Cl)c1",
"C=CCCCCCC",
"NS(=O)(=O)O",
"CC(COc1ccccc1)N(CCCl)Cc1ccccc1",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(C(=O)CO)CC[C@@H]12",
"Cc1cccc(C)c1",
"NC(=O)c1ccc([N+](=O)[O-])cc1"
] | [
"4fe0beb218e76d24b2c449cfac845b11001c946b37b522c60742fa0daf3adb64",
"db30093b3abc53507e90aeb7a0ae37dfd4d3e09ddc9ec13a3dbcd85346d32614",
"485b2e12cf32724f89f5d8f8ddfc99301f7f85768eb97e28b97689ede8ef8351",
"dee14dabba28e3d7550297365ad13c39bb0d615a7a96821e0755551123994fb9",
"779ff1fb5ce4265afc8b7db2f1216484883... | 1.25 |
pubchem:960 | CCCCCCCCCCCCCCCC[n+]1ccccc1 | 332ba43ba85357f5f1d3d31dff0f5f9c3e379e18160e96d37f787ea54e7c5d75 | [
"Clc1ccc(Cl)c(Cl)c1",
"C=CCCCCCC",
"NS(=O)(=O)O",
"CC(COc1ccccc1)N(CCCl)Cc1ccccc1",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(C(=O)CO)CC[C@@H]12",
"Cc1cccc(C)c1",
"NC(=O)c1ccc([N+](=O)[O-])cc1"
] | [
"4fe0beb218e76d24b2c449cfac845b11001c946b37b522c60742fa0daf3adb64",
"db30093b3abc53507e90aeb7a0ae37dfd4d3e09ddc9ec13a3dbcd85346d32614",
"485b2e12cf32724f89f5d8f8ddfc99301f7f85768eb97e28b97689ede8ef8351",
"dee14dabba28e3d7550297365ad13c39bb0d615a7a96821e0755551123994fb9",
"779ff1fb5ce4265afc8b7db2f1216484883... | 1.25 |
pubchem:960 | CCCCCCCCCCCCCCCC[n+]1ccccc1 | 332ba43ba85357f5f1d3d31dff0f5f9c3e379e18160e96d37f787ea54e7c5d75 | [
"COc1cc(OC)c(OC)cc1C=O",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1",
"C=CC(C)(O)CCC=C(C)C",
"Cc1ccc(S(N)(=O)=O)cc1",
"C=CCc1ccc2c(c1)OCO2",
"C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O",
"ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl"
] | [
"30329acf5d1e81e8c552ba9a87f14822f2f65e7ccab4e730623fddb1c4192bf7",
"7019b8aff516070a670baa75fb155c38bf522965982e77e8d67409149e264f7a",
"2db8df98067d2cff246f086453cb266a3d47daea7044cb50473d03bddf789433",
"9f0a71cfda349a9cb2364e8dfc172f38772fc3486da906e901c7e8e759cc41a9",
"7915962328b8077048dd2d37498359e16f5... | 1.25 |
pubchem:960 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | fd7d50d3e19d51b102d39ea295c2d3d30e2bb0641e5e754d3d4b7008df0c8240 | [
"COc1cc(OC)c(OC)cc1C=O",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1",
"C=CC(C)(O)CCC=C(C)C",
"Cc1ccc(S(N)(=O)=O)cc1",
"C=CCc1ccc2c(c1)OCO2",
"C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O",
"ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl"
] | [
"30329acf5d1e81e8c552ba9a87f14822f2f65e7ccab4e730623fddb1c4192bf7",
"7019b8aff516070a670baa75fb155c38bf522965982e77e8d67409149e264f7a",
"2db8df98067d2cff246f086453cb266a3d47daea7044cb50473d03bddf789433",
"9f0a71cfda349a9cb2364e8dfc172f38772fc3486da906e901c7e8e759cc41a9",
"7915962328b8077048dd2d37498359e16f5... | 1.25 |
pubchem:960 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | fd7d50d3e19d51b102d39ea295c2d3d30e2bb0641e5e754d3d4b7008df0c8240 | [
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO",
"BrC(Br)C(Br)Br",
... | [
"22584443d9512992310760c9871e3e6bdb3edc92006f3ef1ec94f44373907eb1",
"22e085c4bdf769976d3e105f4684be401240e67c8da1fd35590ae00de5a6f928",
"db290bca77593690fc9e0bbbe92b5e250677b5a9e144f27cde368713ea8d8591",
"216b0d80103d76ee38bfa25ef6c285d23cfc20073315b145001e1231119525b8",
"cb9cc56561229a8c2b47022b62190d1a54b... | 1.25 |
pubchem:960 | Nc1ccc(O)cc1 | 88661e68b4a234cdaa132a0709de878bdcc0588e5862e5f99557e9922b7d7459 | [
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO",
"BrC(Br)C(Br)Br",
... | [
"22584443d9512992310760c9871e3e6bdb3edc92006f3ef1ec94f44373907eb1",
"22e085c4bdf769976d3e105f4684be401240e67c8da1fd35590ae00de5a6f928",
"db290bca77593690fc9e0bbbe92b5e250677b5a9e144f27cde368713ea8d8591",
"216b0d80103d76ee38bfa25ef6c285d23cfc20073315b145001e1231119525b8",
"cb9cc56561229a8c2b47022b62190d1a54b... | 1.25 |
pubchem:960 | Nc1ccc(O)cc1 | 88661e68b4a234cdaa132a0709de878bdcc0588e5862e5f99557e9922b7d7459 | [
"C=CC(C)=O",
"NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1",
"O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",
"O=C1c2cccc(O)c2C(=O)c2c(O)cccc21",
"COP(=S)(OC)SCn1nnc2ccccc2c1=O",
"Cc1cc(=O)n(-c2ccccc2)[nH]1",
"CN=C=O"
] | [
"90879436de220b5329bff00dc7c7e39da90a2e4be820be54d2a1e97f47fd1718",
"c6119165a4544d84ca9004b8ab6c0f587e49b9eb228d4de1ad1f8db8ec510686",
"88130b5dd5558182e9f42cc930a216c66978a5a4085cb758ecd4f57d209d3d72",
"c0c3b108dfa28247e67f5e22df88f4100fbbfd01e990bcb74036f688226b3841",
"e365421f0376b6a222c7c676a8489cff0d5... | 1.25 |
pubchem:960 | Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1 | 8ae76caa938a94c827c3e7e59d358e2114c00794944759bffae8affa295af2f0 | [
"C=CC(C)=O",
"NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1",
"O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",
"O=C1c2cccc(O)c2C(=O)c2c(O)cccc21",
"COP(=S)(OC)SCn1nnc2ccccc2c1=O",
"Cc1cc(=O)n(-c2ccccc2)[nH]1",
"CN=C=O"
] | [
"90879436de220b5329bff00dc7c7e39da90a2e4be820be54d2a1e97f47fd1718",
"c6119165a4544d84ca9004b8ab6c0f587e49b9eb228d4de1ad1f8db8ec510686",
"88130b5dd5558182e9f42cc930a216c66978a5a4085cb758ecd4f57d209d3d72",
"c0c3b108dfa28247e67f5e22df88f4100fbbfd01e990bcb74036f688226b3841",
"e365421f0376b6a222c7c676a8489cff0d5... | 1.25 |
pubchem:960 | Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1 | 8ae76caa938a94c827c3e7e59d358e2114c00794944759bffae8affa295af2f0 | [
"CCCCCCCCC1CO1",
"NNC(N)=S",
"O=[N+]([O-])c1cccc(I)c1",
"COc1cc(/C=C/c2ccccc2)oc(=O)c1",
"Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",
"CCOCCO"
] | [
"a11b051183134dc8add34e317684f96a7d6cee903eb1accaabcd742f52b3e519",
"a99406e8be01bf7cd63c451d95c68ca9fa9572d6db0be9c5d1a43e3dea4555f2",
"d002f7fbe74ce2df5442d69747032c83a21815903ea0a8344ab30861e8337f34",
"f923cbb4879c8b50225dc0d8a3ccb758bf139a03d1379a824d3af25858a47032",
"cecc746ec1917270b56a4e813b79eae12ff... | 1.25 |
pubchem:960 | Oc1ccccc1O | d6044096af0493cf06b8b5fdaa8c090bb98ba46af75026c46d7fe4acef4715bb | [
"CCCCCCCCC1CO1",
"NNC(N)=S",
"O=[N+]([O-])c1cccc(I)c1",
"COc1cc(/C=C/c2ccccc2)oc(=O)c1",
"Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",
"CCOCCO"
] | [
"a11b051183134dc8add34e317684f96a7d6cee903eb1accaabcd742f52b3e519",
"a99406e8be01bf7cd63c451d95c68ca9fa9572d6db0be9c5d1a43e3dea4555f2",
"d002f7fbe74ce2df5442d69747032c83a21815903ea0a8344ab30861e8337f34",
"f923cbb4879c8b50225dc0d8a3ccb758bf139a03d1379a824d3af25858a47032",
"cecc746ec1917270b56a4e813b79eae12ff... | 1.25 |
pubchem:960 | Oc1ccccc1O | d6044096af0493cf06b8b5fdaa8c090bb98ba46af75026c46d7fe4acef4715bb | [
"O=NO",
"CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O",
"C=C(C#N)C(=O)OCC",
"CC(C=O)Cc1ccc(C(C)(C)C)cc1",
"C=COC(C)=O",
"Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1",
"ClC/C=C/CCl"
] | [
"b16587e1d1f0cec1fa2c993397ad8361170a7cb5984ca9cce684a7a849d1c311",
"afbec095b745034d43fd8062dc0ef2319cd16c99e97581170729ac58de162301",
"26d8f95529372a09d52d91481a4be53d68ede708a34d8f996aa66dde1729aa1b",
"b79643ec58c04266ad05571f11f1f5cbc1ff1dd5146ce819fe7e90c32f1099aa",
"0f1111070b0fb3cc02059a3d12fef1f54f1... | 1.25 |
pubchem:960 | C=CC(=O)OCCCCCCOC(=O)C=C | 7b5643914abfaab0406ed4321e470b0ef896330e1ef2cac28dd4093283026fcc | [
"O=NO",
"CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O",
"C=C(C#N)C(=O)OCC",
"CC(C=O)Cc1ccc(C(C)(C)C)cc1",
"C=COC(C)=O",
"Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1",
"ClC/C=C/CCl"
] | [
"b16587e1d1f0cec1fa2c993397ad8361170a7cb5984ca9cce684a7a849d1c311",
"afbec095b745034d43fd8062dc0ef2319cd16c99e97581170729ac58de162301",
"26d8f95529372a09d52d91481a4be53d68ede708a34d8f996aa66dde1729aa1b",
"b79643ec58c04266ad05571f11f1f5cbc1ff1dd5146ce819fe7e90c32f1099aa",
"0f1111070b0fb3cc02059a3d12fef1f54f1... | 1.25 |
pubchem:960 | C=CC(=O)OCCCCCCOC(=O)C=C | 7b5643914abfaab0406ed4321e470b0ef896330e1ef2cac28dd4093283026fcc | [
"C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
"Cc1cccc(C(=O)O)c1",
"CCNCC",
"Nc1cccc2c(=O)[nH][nH]c(=O)c12",
"C=Cc1cccc(C)c1",
"Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl",
"Nc1ccc(Br)cc1"
] | [
"f0dca690b4353ac2627991b96cbc6614bdffc9ce83c946253132905b109784e8",
"12ff41f3abe227d44477edcf718a06a32247620319a674d467ba6ff6af2190cc",
"070d85ddd27b46d448b44225863a389bf68ab8f21a13b54a3c936dac6ac7eb45",
"6970ea7757ae5ecdf7dab78fbea1f95dd3d64753465095dbf76a944eeaeaaf64",
"02dfbeb0570c184de677e0ff834c1e0ecd0... | 1.25 |
pubchem:960 | O=C1OC(O)C(C(Cl)Cl)=C1Cl | 9452f16d32fc221ccb3b736db823ad18c9f818ae8f76a6110a6cd16f04d60a2d | [
"C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
"Cc1cccc(C(=O)O)c1",
"CCNCC",
"Nc1cccc2c(=O)[nH][nH]c(=O)c12",
"C=Cc1cccc(C)c1",
"Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl",
"Nc1ccc(Br)cc1"
] | [
"f0dca690b4353ac2627991b96cbc6614bdffc9ce83c946253132905b109784e8",
"12ff41f3abe227d44477edcf718a06a32247620319a674d467ba6ff6af2190cc",
"070d85ddd27b46d448b44225863a389bf68ab8f21a13b54a3c936dac6ac7eb45",
"6970ea7757ae5ecdf7dab78fbea1f95dd3d64753465095dbf76a944eeaeaaf64",
"02dfbeb0570c184de677e0ff834c1e0ecd0... | 1.25 |
pubchem:960 | O=C1OC(O)C(C(Cl)Cl)=C1Cl | 9452f16d32fc221ccb3b736db823ad18c9f818ae8f76a6110a6cd16f04d60a2d | [
"C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1",
"NC(=O)c1ccccc1O",
"Cc1ccc2ccccc2c1C",
"O=CC=O",
"Cc1cccc(C#N)c1",
"CC(=O)OCc1ccc2c(c1)OCO2",
"c1ccc2c(c1)ccc1ccccc12"
] | [
"40ce1c714fe3c3445069cd2cefccb6c311ae330bee143ad2e15494d7091b3c55",
"db8edb5710f55d5cfe10059191697b9ee8cb9fafa4752039b3134b9821a18ee8",
"336c600868144f95af7fd34e6fa1ca1f0e4a9f535e388a37c380982e2c0e5aa0",
"f5db50d62d95586cd22cfebc112df759297043a435ccc7119cdefd3528c0bfb6",
"bd37287ed1561ae61f0137c9ac42aa4ca8e... | 1.25 |
pubchem:975 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"O=NN(c1ccccc1)c1ccccc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)O",
"CC(=O)Nc1ccc(O)cc1",
"CN(C)c1ccc(N(C)C)cc1",
"Cl/C=C\\Cl",
"CNC(=O)O/N=C/C(C)(C)SC",
"O=C(Cl)OCc1ccccc1"
] | [
"993366bce4e17d09b9aaca2df9fdc30cf777cae46e4f9ad38af2600ac5962783",
"81e6f63820a20d457f822d24fd392aa5bb55ac957de7149381d65cdc0c020792",
"2908012d4d1af71b20b6ce8aa15ec902a6ec288a21be1855d631a6045052fe25",
"2cde61c59927282789b6a80e4058689e8cd54782359e893c6e4ed543f95c1455",
"a992e5e56a458743b929069465e6e623dca... | 1.300001 |
pubchem:975 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"Clc1cc(Cl)c(Cl)cc1Cl",
"Nc1ccc([N+](=O)[O-])cc1O",
"CC(C)(C)c1cc(O)ccc1O",
"CCCCCc1cc(O)cc(O)c1",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CN(C)N=Nc1[nH]cnc1C(N)=O",
"O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12"
] | [
"d72ee934d45647f2bd189bb7003e303671767dfa299b1ce27a597d6b333a8452",
"9d8f7b1b8c37c199a96b4ea34b446ac5d5ee701e006c2dd840daf1dab514b00f",
"98bfb5eee720655584c2e8b8d4a897702defde13cc22b43b598e4d3554f89d3c",
"744bcc8c4ef7c11d3813dc598700a281fcd251318885a076b95a58a1206ed3f2",
"802572c28f3f218941a80eb9bfe80165be4... | 1.300001 |
pubchem:975 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"Clc1cc(Cl)c(Cl)cc1Cl",
"Nc1ccc([N+](=O)[O-])cc1O",
"CC(C)(C)c1cc(O)ccc1O",
"CCCCCc1cc(O)cc(O)c1",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CN(C)N=Nc1[nH]cnc1C(N)=O",
"O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12"
] | [
"d72ee934d45647f2bd189bb7003e303671767dfa299b1ce27a597d6b333a8452",
"9d8f7b1b8c37c199a96b4ea34b446ac5d5ee701e006c2dd840daf1dab514b00f",
"98bfb5eee720655584c2e8b8d4a897702defde13cc22b43b598e4d3554f89d3c",
"744bcc8c4ef7c11d3813dc598700a281fcd251318885a076b95a58a1206ed3f2",
"802572c28f3f218941a80eb9bfe80165be4... | 1.296667 |
pubchem:975 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"O=C(O)c1ccc([N+](=O)[O-])cc1",
"N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1",
"N#CCCCl",
"O=C(O)CCCCC1CCSS1",
"NO",
"Oc1ccccc1O",
"c1ccc(Nc2ccc3ccccc3c2)cc1"
] | [
"9b9267a13d90e3e74dad11262999353b0869f97ad3cc57b8a7b9e6a047d38076",
"d60270e23b94e1c032c1fe71419e21284fadd57d9d351ee68066c9337fce0b60",
"aeb19f450bee80fb1096a02b1eeb89faeef785338075b0e6a26c7bae55df3c97",
"344daf2877fb2af7b00663de92c1c4bed87b9b15c6d79611526f0a26dacc8d1f",
"23794d91c53ae875c8e247d72561e35d9d0... | 1.296667 |
pubchem:975 | 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 | [
"O=C(O)c1ccc([N+](=O)[O-])cc1",
"N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1",
"N#CCCCl",
"O=C(O)CCCCC1CCSS1",
"NO",
"Oc1ccccc1O",
"c1ccc(Nc2ccc3ccccc3c2)cc1"
] | [
"9b9267a13d90e3e74dad11262999353b0869f97ad3cc57b8a7b9e6a047d38076",
"d60270e23b94e1c032c1fe71419e21284fadd57d9d351ee68066c9337fce0b60",
"aeb19f450bee80fb1096a02b1eeb89faeef785338075b0e6a26c7bae55df3c97",
"344daf2877fb2af7b00663de92c1c4bed87b9b15c6d79611526f0a26dacc8d1f",
"23794d91c53ae875c8e247d72561e35d9d0... | 1.296667 |
pubchem:975 | 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 | [
"CCOC(C)OCC",
"O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl",
"CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
"CCOc1ccc(NC(C)=O)cc1N",
"CC(C)(c1ccccc1)c1ccc(O)cc1",
"CC(N)CN",
"Nc1cccc(C(F)(F)F)c1"
] | [
"15ffdbfbcd1a9970ecedd0d0e9ac4bc2d715a3395f1f164645b57d81ea44512f",
"9c0d4dcb66afee9fc67021976c56fe111260d5c229e9f14ae5cb7fd11807d631",
"54b0ffdfef540d7f7d7213e522318932512a401f01c9e01b72da0001fab42e28",
"0fe7958be29e487c06f9b59ea5da98edf052e4a59ad9fbc57b67ab344774db43",
"64deb0c55399c8b9a033afc0b60b8be99dd... | 1.296667 |
pubchem:975 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"CCOC(C)OCC",
"O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl",
"CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
"CCOc1ccc(NC(C)=O)cc1N",
"CC(C)(c1ccccc1)c1ccc(O)cc1",
"CC(N)CN",
"Nc1cccc(C(F)(F)F)c1"
] | [
"15ffdbfbcd1a9970ecedd0d0e9ac4bc2d715a3395f1f164645b57d81ea44512f",
"9c0d4dcb66afee9fc67021976c56fe111260d5c229e9f14ae5cb7fd11807d631",
"54b0ffdfef540d7f7d7213e522318932512a401f01c9e01b72da0001fab42e28",
"0fe7958be29e487c06f9b59ea5da98edf052e4a59ad9fbc57b67ab344774db43",
"64deb0c55399c8b9a033afc0b60b8be99dd... | 1.293333 |
pubchem:975 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"C1OCOCO1",
"CCOC(C)(C)C",
"C=CCc1ccc2c(c1)OCO2",
"N#CCc1ccccc1",
"Nc1ccc(-c2ccc(N)c(O)c2)cc1O",
"Nc1ccc(Cc2ccc(N)cc2)cc1",
"CCCCCC(N)=O"
] | [
"e794bb73456d53e424db401357804683b7a995f5d1f7c055b278f51ff855f2ce",
"198f9e8e79cd92d703bef42baad10343b9415b13a9c1d993a40c211c235f586f",
"7915962328b8077048dd2d37498359e16f5decce1f3d2f03481ac688ae180ed4",
"335aadd732e14bee82373c0a267490b0e37e4bee25086c96b56484e0d7466c8d",
"491fa968573c38505b8df06bf5419f64fff... | 1.293333 |
pubchem:975 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"C1OCOCO1",
"CCOC(C)(C)C",
"C=CCc1ccc2c(c1)OCO2",
"N#CCc1ccccc1",
"Nc1ccc(-c2ccc(N)c(O)c2)cc1O",
"Nc1ccc(Cc2ccc(N)cc2)cc1",
"CCCCCC(N)=O"
] | [
"e794bb73456d53e424db401357804683b7a995f5d1f7c055b278f51ff855f2ce",
"198f9e8e79cd92d703bef42baad10343b9415b13a9c1d993a40c211c235f586f",
"7915962328b8077048dd2d37498359e16f5decce1f3d2f03481ac688ae180ed4",
"335aadd732e14bee82373c0a267490b0e37e4bee25086c96b56484e0d7466c8d",
"491fa968573c38505b8df06bf5419f64fff... | 1.28 |
pubchem:975 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"CC#N",
"CCCCC(C=O)CC",
"COC(=O)c1ccccc1",
"OCCCBr",
"CS(=O)(=O)OCCCCOS(C)(=O)=O",
"Nc1nc2ccccc2[nH]1",
"OC/C(Br)=C(\\Br)CO"
] | [
"fdd689a8c9458d0c74f4e8e0d335dcfc7416c1b04df6625b21f2d2ee202b808a",
"da751c8ddc98390287ca8decb03448ac01e16f063eb956b5c07126a35ca3254b",
"7af636d52dc384391ce149cfbd29e1e4752f12117e5b0c9e9a61c302b59ef539",
"da6baac14f5df51fc882ff64ca541fa8f80e3c7cb53a25714869d077516d0164",
"b5e5f50ee10450907f30335f03ba303eb1c... | 1.28 |
pubchem:975 | CN(C)c1ccc(N=O)cc1 | 9b872a79fad4eab7c78f4535051fe00a3c5832e19bcf0e810523b3ce35b5380d | [
"CC#N",
"CCCCC(C=O)CC",
"COC(=O)c1ccccc1",
"OCCCBr",
"CS(=O)(=O)OCCCCOS(C)(=O)=O",
"Nc1nc2ccccc2[nH]1",
"OC/C(Br)=C(\\Br)CO"
] | [
"fdd689a8c9458d0c74f4e8e0d335dcfc7416c1b04df6625b21f2d2ee202b808a",
"da751c8ddc98390287ca8decb03448ac01e16f063eb956b5c07126a35ca3254b",
"7af636d52dc384391ce149cfbd29e1e4752f12117e5b0c9e9a61c302b59ef539",
"da6baac14f5df51fc882ff64ca541fa8f80e3c7cb53a25714869d077516d0164",
"b5e5f50ee10450907f30335f03ba303eb1c... | 1.28 |
pubchem:975 | CN(C)c1ccc(N=O)cc1 | 9b872a79fad4eab7c78f4535051fe00a3c5832e19bcf0e810523b3ce35b5380d | [
"CC(C)OS(C)(=O)=O",
"C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O",
"CC=Cc1ccc(O)c(OC)c1",
"ON=C1CCCCC1",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)N(CCO)CCO",
"O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1"
] | [
"37e6db50b7846aab5f99f3eba7fb6126d3135a9254d5290aa854315089693f0c",
"cd43e60b007952d63d824e78db8fd09740a1f3fc22f1d76e5b04961359e4de18",
"b8b08b7c22f8d40a43994df224086f62d08384c485b4d96ee61e0db8b25c5c83",
"7a919f83e41e0223bbb308e90f987d63733c81f6e1f8190f6c827c8194f45ce1",
"43037b739b5cfa37ef41576c532ab39a634... | 1.28 |
pubchem:975 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"CC(C)OS(C)(=O)=O",
"C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O",
"CC=Cc1ccc(O)c(OC)c1",
"ON=C1CCCCC1",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)N(CCO)CCO",
"O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1"
] | [
"37e6db50b7846aab5f99f3eba7fb6126d3135a9254d5290aa854315089693f0c",
"cd43e60b007952d63d824e78db8fd09740a1f3fc22f1d76e5b04961359e4de18",
"b8b08b7c22f8d40a43994df224086f62d08384c485b4d96ee61e0db8b25c5c83",
"7a919f83e41e0223bbb308e90f987d63733c81f6e1f8190f6c827c8194f45ce1",
"43037b739b5cfa37ef41576c532ab39a634... | 1.266667 |
pubchem:975 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2C3C(=O)O",
"O=Cc1ccco1",
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO... | [
"d61d8581e62f0a0932634ccf4806359ef4339333a7ddae0cb7e8eda538d9551a",
"4a5b4eb27d2e840289b00ae070745c0a016befde9ca4ee3b6516779e8db52fc2",
"9cb41f926a4386d7c0e23599753e6edc60802be1dcf577db9b32cbb20691db1d",
"78d4812342a7f88534719c2c2b467b0e7b72f0ecfbe8e31818f971d57d8d8a2b",
"7154099b643037c3bce6044e292e70cbc47... | 1.266667 |
pubchem:975 | CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 | 038af1e376e4d8ba5b950a9895707ee74afede794f58bba8f079cee71e653fcf | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2C3C(=O)O",
"O=Cc1ccco1",
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO... | [
"d61d8581e62f0a0932634ccf4806359ef4339333a7ddae0cb7e8eda538d9551a",
"4a5b4eb27d2e840289b00ae070745c0a016befde9ca4ee3b6516779e8db52fc2",
"9cb41f926a4386d7c0e23599753e6edc60802be1dcf577db9b32cbb20691db1d",
"78d4812342a7f88534719c2c2b467b0e7b72f0ecfbe8e31818f971d57d8d8a2b",
"7154099b643037c3bce6044e292e70cbc47... | 1.263333 |
pubchem:975 | CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 | 038af1e376e4d8ba5b950a9895707ee74afede794f58bba8f079cee71e653fcf | [
"Nc1ccc(O)c(C(=O)O)c1",
"CC(C)=CCl",
"ClC(Cl)C(Cl)Cl",
"Cc1ccc(N)c([N+](=O)[O-])c1",
"CCCC=NO",
"c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1",
"CCCCCCC=O"
] | [
"27088ee5952f8a12073b80a3f77865c18bd6c52f9e2afe7a563f8e7cd86e855a",
"852ffcc96719959db5ad3fcb9764196372efb16c3eb1e83945f07fef0646a0c1",
"818410ccd337062fa44b7e8c9dafd1a846b0203877a774305f0214e4105e2435",
"01f4860b66e6fe03df18cc73e4d0a32837fb55965602ac294be59c8ba89cfe40",
"c14b2f336ad439bb043b44a87ed3768b78f... | 1.263333 |
pubchem:975 | Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2 | 45488c918a9af7e4ccd0b856ba99150026ebf3c826f0e88e2754eb9d21ad564d | [
"Nc1ccc(O)c(C(=O)O)c1",
"CC(C)=CCl",
"ClC(Cl)C(Cl)Cl",
"Cc1ccc(N)c([N+](=O)[O-])c1",
"CCCC=NO",
"c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1",
"CCCCCCC=O"
] | [
"27088ee5952f8a12073b80a3f77865c18bd6c52f9e2afe7a563f8e7cd86e855a",
"852ffcc96719959db5ad3fcb9764196372efb16c3eb1e83945f07fef0646a0c1",
"818410ccd337062fa44b7e8c9dafd1a846b0203877a774305f0214e4105e2435",
"01f4860b66e6fe03df18cc73e4d0a32837fb55965602ac294be59c8ba89cfe40",
"c14b2f336ad439bb043b44a87ed3768b78f... | 1.263333 |
pubchem:975 | Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2 | 45488c918a9af7e4ccd0b856ba99150026ebf3c826f0e88e2754eb9d21ad564d | [
"CC(C)CCOC(=O)/C=C/c1ccccc1",
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"CC(=O)Nc1cccc(O)c1",
"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1",
"c1ccc2ccccc2c1",
"Cc1ncc[nH]1",
"N=C(N)N=C(N)NCCc1ccccc1"
] | [
"631b10caae02b5327cb49b8fe99aeb57b7f7d33c7e7df1b4d96a12eeb42074c8",
"410ccfc76f20b2dc47f078ed4e1dbe95b894527f8941c4a86836d81c4b86a855",
"45d0be4a0ec9014e61273905a2c6818210beaf26ec550d86608a3f0c42a3e40e",
"d22f483f6a37edb8ecc594f72428e03b6d56c37dc636a88d2d725d71fec15be3",
"a896d495b04a450b732a5bf6a5896266647... | 1.263333 |
pubchem:975 | ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl | f2be4a948386dd384f772a39f1d44cff7592b846ccdd43db0c847a2bcf1bea97 | [
"CC(C)CCOC(=O)/C=C/c1ccccc1",
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"CC(=O)Nc1cccc(O)c1",
"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1",
"c1ccc2ccccc2c1",
"Cc1ncc[nH]1",
"N=C(N)N=C(N)NCCc1ccccc1"
] | [
"631b10caae02b5327cb49b8fe99aeb57b7f7d33c7e7df1b4d96a12eeb42074c8",
"410ccfc76f20b2dc47f078ed4e1dbe95b894527f8941c4a86836d81c4b86a855",
"45d0be4a0ec9014e61273905a2c6818210beaf26ec550d86608a3f0c42a3e40e",
"d22f483f6a37edb8ecc594f72428e03b6d56c37dc636a88d2d725d71fec15be3",
"a896d495b04a450b732a5bf6a5896266647... | 1.26 |
pubchem:975 | ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl | f2be4a948386dd384f772a39f1d44cff7592b846ccdd43db0c847a2bcf1bea97 | [
"CN1[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12",
"CC=C(c1ccc(O)cc1)C(CC)c1ccc(O)cc1",
"S=C=Nc1cccc2ccccc12",
"CC(=O)Nc1cccc(N)c1",
"O=Cc1ccccc1",
"CCOP(=O)(CC)OCC",
"CCN(Cc1ccccc1)c1ccccc1"
] | [
"3868beb96bf6e1cea4d4088628ea38d047d69e6fb98ae385781f6b5fa73bae28",
"b2a1707fafb1e2431d227f1b1807ccf943174b0c2529aacd7a048dfa52254084",
"19662deba6aba83ee59d26bc188b4f7054b8a53fc903f52478ca7f97d530ea3f",
"6e42e53ddc1222606263962728305a9984a8187f149fbcbde6506a8fa6eaaa61",
"8c15a1ca83578e93ffd1ca3d4bf534d7604... | 1.26 |
pubchem:975 | C[Hg]Cl | b97e715af1205e7384c5761edead78ac42d6330832f3f17056ba9ca4604ab181 | [
"CN1[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12",
"CC=C(c1ccc(O)cc1)C(CC)c1ccc(O)cc1",
"S=C=Nc1cccc2ccccc12",
"CC(=O)Nc1cccc(N)c1",
"O=Cc1ccccc1",
"CCOP(=O)(CC)OCC",
"CCN(Cc1ccccc1)c1ccccc1"
] | [
"3868beb96bf6e1cea4d4088628ea38d047d69e6fb98ae385781f6b5fa73bae28",
"b2a1707fafb1e2431d227f1b1807ccf943174b0c2529aacd7a048dfa52254084",
"19662deba6aba83ee59d26bc188b4f7054b8a53fc903f52478ca7f97d530ea3f",
"6e42e53ddc1222606263962728305a9984a8187f149fbcbde6506a8fa6eaaa61",
"8c15a1ca83578e93ffd1ca3d4bf534d7604... | 1.26 |
pubchem:975 | C[Hg]Cl | b97e715af1205e7384c5761edead78ac42d6330832f3f17056ba9ca4604ab181 | [
"O=[N+]([O-])c1c2ccccc2cc2ccccc12",
"COc1ccc(C(=O)c2ccccc2)c(O)c1",
"COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]",
"Nc1nc(CC(=O)O)cs1",
"CC(=O)Nc1ccccc1",
"C=C(C)c1ccccc1",
"Cc1cccc(C)c1O"
] | [
"a9b2844c49dd32bc1a738f0e2041266cc3efa6b642ce70f06ef6600739c66d3c",
"26864113d8df0754cf42ac3583988f70fd9663d725342c72424991c886428bb6",
"af8adebdd3a08b414870f6f1dd9c4b7f7cc1e4979464946dfc668d1c09065029",
"2a8bc36cbb493a87a3d1eb8e04d889e33cac56f9f94511eef22585c453086679",
"e9d92b28db6a4f52cbe38d1d60054c0c44e... | 1.26 |
pubchem:975 | O=C(CCl)c1ccc(Cl)cc1Cl | a6773e0a63bff945fb02be14ea2d44ec4d2cb89ba7244ead1a2917393441d7d7 | [
"O=[N+]([O-])c1c2ccccc2cc2ccccc12",
"COc1ccc(C(=O)c2ccccc2)c(O)c1",
"COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]",
"Nc1nc(CC(=O)O)cs1",
"CC(=O)Nc1ccccc1",
"C=C(C)c1ccccc1",
"Cc1cccc(C)c1O"
] | [
"a9b2844c49dd32bc1a738f0e2041266cc3efa6b642ce70f06ef6600739c66d3c",
"26864113d8df0754cf42ac3583988f70fd9663d725342c72424991c886428bb6",
"af8adebdd3a08b414870f6f1dd9c4b7f7cc1e4979464946dfc668d1c09065029",
"2a8bc36cbb493a87a3d1eb8e04d889e33cac56f9f94511eef22585c453086679",
"e9d92b28db6a4f52cbe38d1d60054c0c44e... | 1.256667 |
pubchem:975 | O=C(CCl)c1ccc(Cl)cc1Cl | a6773e0a63bff945fb02be14ea2d44ec4d2cb89ba7244ead1a2917393441d7d7 | [
"CCCCNCC",
"C[Si](C)(C)Cl",
"Cc1ccc(N)cc1O",
"COc1ccccc1N",
"Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O",
"COC(=O)CC#N",
"Cc1cc(C(=O)O)ccc1[N+](=O)[O-]"
] | [
"0c6f9d6bc0b8a46f4c07664d2054bae5c0b13f2895f927d55c4db56edfe02166",
"49087d02b9278a49de1464baa9cbd08ec0a978bc784bd715cc47ab587a305e8c",
"4502710bb9722f14ec418a50d8b4fa3d6d0db3fc2c466b93bdea6e839dd30545",
"294c481ac180e7a780773323e11aadc4ae8389ca17cc82e1ad404f813e840491",
"a17e3cf5eb15d75b5da67c96b902e254f20... | 1.256667 |
pubchem:975 | N#CSCSC#N | 39d09e64e0ce65af0947c9f6aca43d6cbd35325a746d423ff8fbee2ab1816338 | [
"CCCCNCC",
"C[Si](C)(C)Cl",
"Cc1ccc(N)cc1O",
"COc1ccccc1N",
"Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O",
"COC(=O)CC#N",
"Cc1cc(C(=O)O)ccc1[N+](=O)[O-]"
] | [
"0c6f9d6bc0b8a46f4c07664d2054bae5c0b13f2895f927d55c4db56edfe02166",
"49087d02b9278a49de1464baa9cbd08ec0a978bc784bd715cc47ab587a305e8c",
"4502710bb9722f14ec418a50d8b4fa3d6d0db3fc2c466b93bdea6e839dd30545",
"294c481ac180e7a780773323e11aadc4ae8389ca17cc82e1ad404f813e840491",
"a17e3cf5eb15d75b5da67c96b902e254f20... | 1.256667 |
pubchem:975 | N#CSCSC#N | 39d09e64e0ce65af0947c9f6aca43d6cbd35325a746d423ff8fbee2ab1816338 | [
"CCNS(=O)(=O)c1ccc(C)cc1",
"CC(C)OC(=O)Cc1ccccc1",
"Cc1ccccc1C=O",
"c1ccc2c(c1)ccc1ncccc12",
"Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1",
"CC(Cl)(Cl)Cl",
"CO"
] | [
"4f2b3f503733b8e9d4973ff356215baa2ef007c5ff47eb9d12bb34ba426173cc",
"6d3a2d0def78b8a06268736ea9e6756e4cc2765e316df9453a53f3d8368e63ec",
"55a2d6ea5f21bc47e930c237108081f309a549d45a58dd8c88076bf6539680d0",
"c6e008c01b99300d2ea2736974fd0f3c79c9b68a784e644480758901600a1c4f",
"4b2ffeaa43dc1d8eeea8f3e40c503c9bcb5... | 1.256667 |
pubchem:975 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"CCNS(=O)(=O)c1ccc(C)cc1",
"CC(C)OC(=O)Cc1ccccc1",
"Cc1ccccc1C=O",
"c1ccc2c(c1)ccc1ncccc12",
"Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1",
"CC(Cl)(Cl)Cl",
"CO"
] | [
"4f2b3f503733b8e9d4973ff356215baa2ef007c5ff47eb9d12bb34ba426173cc",
"6d3a2d0def78b8a06268736ea9e6756e4cc2765e316df9453a53f3d8368e63ec",
"55a2d6ea5f21bc47e930c237108081f309a549d45a58dd8c88076bf6539680d0",
"c6e008c01b99300d2ea2736974fd0f3c79c9b68a784e644480758901600a1c4f",
"4b2ffeaa43dc1d8eeea8f3e40c503c9bcb5... | 1.256667 |
pubchem:975 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C",
"C=C(C)C(=O)OCC1CO1",
"CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1",
"Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O",
"Cc1ccc([N+](=O)[O-])c(N)c1",
"c1ccc2c(c1)CCNC2",
"CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O"
] | [
"73a506a14d04e8d8465758c7adfda778dd08377aa1476c753bd0d04e144a52e0",
"6066219e3067c7a9db33ad0882c897de1b02e02a8fab2040759e2b9c2520e766",
"9c7d62bbf54d6a8ad0f9b52593b6d9a3f8db6c854fb25c2392e8cf1ea83def85",
"4c6163c7aff94eaf44498dc49d0bca849829d7fec9add05a474b9f0fb21add81",
"9b803d2dfc1a60cd24c35bd44bd37afe12d... | 1.256667 |
pubchem:975 | CCC(C)Nc1ccc(NC(C)CC)cc1 | 5fa6d750d3b17f2a0e53e5d260b9c3640aec07fdb11ea3c99876e34d63b30814 | [
"Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C",
"C=C(C)C(=O)OCC1CO1",
"CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1",
"Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O",
"Cc1ccc([N+](=O)[O-])c(N)c1",
"c1ccc2c(c1)CCNC2",
"CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O"
] | [
"73a506a14d04e8d8465758c7adfda778dd08377aa1476c753bd0d04e144a52e0",
"6066219e3067c7a9db33ad0882c897de1b02e02a8fab2040759e2b9c2520e766",
"9c7d62bbf54d6a8ad0f9b52593b6d9a3f8db6c854fb25c2392e8cf1ea83def85",
"4c6163c7aff94eaf44498dc49d0bca849829d7fec9add05a474b9f0fb21add81",
"9b803d2dfc1a60cd24c35bd44bd37afe12d... | 1.256667 |
pubchem:975 | CCC(C)Nc1ccc(NC(C)CC)cc1 | 5fa6d750d3b17f2a0e53e5d260b9c3640aec07fdb11ea3c99876e34d63b30814 | [
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O",
"CNc1ccc([N+](=O)[O-])cc1",
"Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl",
"CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1",
"C1CCCC1",
"CC(C)(C)OOC(C)(C)C"
] | [
"032856a2a8e6c7cfb1f428d143a83edc4e19224472ed550d2c42b4f6f312fd1f",
"cca397c2f357fd5829266f14f29f8ca49cccdbe7f6209ca4654e0f276d507375",
"4381ee0c6073ecac7a59fd98f8eed01c5f5e80beb09f0f95ae5ecc1d49ab6342",
"f6efc1f8e3b49aa5b4518d8277921edf900a33f54d104682a0ecf03b4974f14b",
"fa9e7e448478954ea54ddde85994926deb4... | 1.256667 |
pubchem:975 | O=Nc1ccc(Nc2ccccc2)cc1 | 99a00c6e2fba83ca4c1e1882fb4a51a535c63556bdbd86cac57b33fe583c5f4b | [
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O",
"CNc1ccc([N+](=O)[O-])cc1",
"Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl",
"CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1",
"C1CCCC1",
"CC(C)(C)OOC(C)(C)C"
] | [
"032856a2a8e6c7cfb1f428d143a83edc4e19224472ed550d2c42b4f6f312fd1f",
"cca397c2f357fd5829266f14f29f8ca49cccdbe7f6209ca4654e0f276d507375",
"4381ee0c6073ecac7a59fd98f8eed01c5f5e80beb09f0f95ae5ecc1d49ab6342",
"f6efc1f8e3b49aa5b4518d8277921edf900a33f54d104682a0ecf03b4974f14b",
"fa9e7e448478954ea54ddde85994926deb4... | 1.256667 |
pubchem:975 | O=Nc1ccc(Nc2ccccc2)cc1 | 99a00c6e2fba83ca4c1e1882fb4a51a535c63556bdbd86cac57b33fe583c5f4b | [
"ClCCOCOCCCl",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl",
"Nc1ccccc1S(=O)(=O)O",
"CC(C)(C)OC=O",
"CCC(C)(C)OC",
"CCCCC=O",
"CC(=O)c1cc(C)oc1C"
] | [
"fd24ace8caa87d3d0f875288a1692c8d9cca611b835c2f9eba104c6ff4f7e2a8",
"64cfa426e31da08a51db99b8a8733cbc6d64c0f9fa21bab60c723641fbc439eb",
"bd40313b99a82edd1c0feff0b735b4735f747a1603c058c88df1d9dad780cb9a",
"574bbdd84084c45b6f5f8d4e01d44ec7abc374e913854849662a42b8b2fd12f8",
"630b5f1785376bee629f3d5692ba8c48974... | 1.256667 |
pubchem:975 | C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C | 43bc5da5610b7bc9d6fb3d95827c84adc27ecd8669dfc7de5d1e3a79bea7f757 | [
"ClCCOCOCCCl",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl",
"Nc1ccccc1S(=O)(=O)O",
"CC(C)(C)OC=O",
"CCC(C)(C)OC",
"CCCCC=O",
"CC(=O)c1cc(C)oc1C"
] | [
"fd24ace8caa87d3d0f875288a1692c8d9cca611b835c2f9eba104c6ff4f7e2a8",
"64cfa426e31da08a51db99b8a8733cbc6d64c0f9fa21bab60c723641fbc439eb",
"bd40313b99a82edd1c0feff0b735b4735f747a1603c058c88df1d9dad780cb9a",
"574bbdd84084c45b6f5f8d4e01d44ec7abc374e913854849662a42b8b2fd12f8",
"630b5f1785376bee629f3d5692ba8c48974... | 1.256667 |
pubchem:975 | C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C | 43bc5da5610b7bc9d6fb3d95827c84adc27ecd8669dfc7de5d1e3a79bea7f757 | [
"Nc1ccc(N)c(Cl)c1",
"O=Nc1ccc(NO)cc1",
"O=[N+]([O-])c1cccc2ccccc12",
"ClC(Cl)c1ccccc1",
"CC(=O)c1cccc([N+](=O)[O-])c1",
"ClC(Cl)Br",
"Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1"
] | [
"240777ecb215da24d1ddb08dbf059198ec751a843325df4f0fb6c2bbb54789f1",
"65e9fccc2667a334b41224ed807d208fb792594b74dfab77591549db67315cf6",
"4f5de104cbabf11f3405434f5a8d1b90dab297ca60d9a19bab88467449bdd81e",
"1717cdf2cb3cce6b00d96a938881a423b46df130cf297b5e688f8385b98f9b93",
"228808284280ba55ee09bef47e98da9c4ac... | 1.256667 |
pubchem:975 | CNc1ccc(O)cc1 | 508641f26506c3232faa10f0f8ffd9b1ded51497b61256f7ac382f9c27c92b4f | [
"Nc1ccc(N)c(Cl)c1",
"O=Nc1ccc(NO)cc1",
"O=[N+]([O-])c1cccc2ccccc12",
"ClC(Cl)c1ccccc1",
"CC(=O)c1cccc([N+](=O)[O-])c1",
"ClC(Cl)Br",
"Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1"
] | [
"240777ecb215da24d1ddb08dbf059198ec751a843325df4f0fb6c2bbb54789f1",
"65e9fccc2667a334b41224ed807d208fb792594b74dfab77591549db67315cf6",
"4f5de104cbabf11f3405434f5a8d1b90dab297ca60d9a19bab88467449bdd81e",
"1717cdf2cb3cce6b00d96a938881a423b46df130cf297b5e688f8385b98f9b93",
"228808284280ba55ee09bef47e98da9c4ac... | 1.253333 |
pubchem:975 | CNc1ccc(O)cc1 | 508641f26506c3232faa10f0f8ffd9b1ded51497b61256f7ac382f9c27c92b4f | [
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"CCC1(c2ccccc2)C(=O)NCNC1=O",
"Nc1ccccc1C(=O)OCCc1ccccc1",
"N#Cc1ccccc1",
"O=C(O)c1cccc(Cl)c1",
"Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
"Clc1ccccc1"
] | [
"a0fed1dee1cc886b4e2787ec14cee849b8d6ba80c752aa281f53702d3ee69092",
"6a5af6e5300517aede7f7335867ec96713be430c6dad8dcb0964208450c0510c",
"2ae8eba94271eeac94a86eec0c23723f7be65b86f9cb10c492876f534f5ded09",
"f7baa28500cc392d1d0a189304475395cbedf85a0464b53cf6fb6cee55864a10",
"2974ea48a6fe07ff3065d16ae4ad99421fe... | 1.253333 |
pubchem:975 | CC(=O)Nc1ccc(C(=O)CCl)cc1 | 57d4eca68335e7fe2aec710c87bc7f1f0e9c32bbae91ad3d1e28ba01249644da | [
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"CCC1(c2ccccc2)C(=O)NCNC1=O",
"Nc1ccccc1C(=O)OCCc1ccccc1",
"N#Cc1ccccc1",
"O=C(O)c1cccc(Cl)c1",
"Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
"Clc1ccccc1"
] | [
"a0fed1dee1cc886b4e2787ec14cee849b8d6ba80c752aa281f53702d3ee69092",
"6a5af6e5300517aede7f7335867ec96713be430c6dad8dcb0964208450c0510c",
"2ae8eba94271eeac94a86eec0c23723f7be65b86f9cb10c492876f534f5ded09",
"f7baa28500cc392d1d0a189304475395cbedf85a0464b53cf6fb6cee55864a10",
"2974ea48a6fe07ff3065d16ae4ad99421fe... | 1.253333 |
pubchem:975 | CC(=O)Nc1ccc(C(=O)CCl)cc1 | 57d4eca68335e7fe2aec710c87bc7f1f0e9c32bbae91ad3d1e28ba01249644da | [
"O=C/C=C/c1ccccc1",
"Cc1cccc(C)c1",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1",
"CN=C(NC#N)NCCSCc1[nH]cnc1C",
"Nc1ncc([N+](=O)[O-])s1",
"CCCCC(CC)CO",
"CC(=O)C(C)=O"
] | [
"42e3a54f919a93a621c2937f9f8a2ca697cb92bf07f295e832e28406ae91e880",
"f666b55c117f3166015743b5a43fe2a5a4454f6ff3cd92337839766291e8f8e1",
"4dc74a450466dd038c0d25842d16001702a7be61a038e388cb7566182fe65f62",
"c973887c5ef8bd857f32eb044adeeee6c985fa01c5f5658e57a821f21183a446",
"6f266b2c3f7d35c065d7ae869e5ba8a28d3... | 1.253333 |
pubchem:975 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 286e7f5a3b95a2ac95e9f54e0d72c9fe3b686c40a07fd03bcc8a7a5b0ec18fb7 | [
"O=C/C=C/c1ccccc1",
"Cc1cccc(C)c1",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1",
"CN=C(NC#N)NCCSCc1[nH]cnc1C",
"Nc1ncc([N+](=O)[O-])s1",
"CCCCC(CC)CO",
"CC(=O)C(C)=O"
] | [
"42e3a54f919a93a621c2937f9f8a2ca697cb92bf07f295e832e28406ae91e880",
"f666b55c117f3166015743b5a43fe2a5a4454f6ff3cd92337839766291e8f8e1",
"4dc74a450466dd038c0d25842d16001702a7be61a038e388cb7566182fe65f62",
"c973887c5ef8bd857f32eb044adeeee6c985fa01c5f5658e57a821f21183a446",
"6f266b2c3f7d35c065d7ae869e5ba8a28d3... | 1.253333 |
pubchem:975 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 286e7f5a3b95a2ac95e9f54e0d72c9fe3b686c40a07fd03bcc8a7a5b0ec18fb7 | [
"Cc1cc(N=Nc2ccccc2C)ccc1N",
"COc1ccc(OC)cc1",
"C=CCCC#N",
"NC(=O)c1ccc([N+](=O)[O-])cc1",
"CCc1cc(C(N)=S)ccn1",
"O=C(O)c1ccccc1[N+](=O)[O-]",
"CC(=O)OCC(COC(C)=O)OC(C)=O"
] | [
"3defd6a4c85ce6f2b4f0f67630f8f6d1a0f4aa4b1559efa6f5b1f87084f69762",
"69f42916e639ef2c85bf90049d94f378d9b3c340e5d41c30556c523f2c32259c",
"9eb14b386a23b37d0daf7764fafa99392951c591efcce032a9adef6b0f89a162",
"b301593dc62dba07e8dc1d659de831a4a387739ad25a8a40a52c7115605a03e8",
"c50a026a700eed75b8dcb0d3fa481e42508... | 1.253333 |
pubchem:975 | O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl | 3e3ac2589296aa9fa8591402b69dbbc77d4449e11373e3524aee239b5c6e69f6 | [
"Cc1cc(N=Nc2ccccc2C)ccc1N",
"COc1ccc(OC)cc1",
"C=CCCC#N",
"NC(=O)c1ccc([N+](=O)[O-])cc1",
"CCc1cc(C(N)=S)ccn1",
"O=C(O)c1ccccc1[N+](=O)[O-]",
"CC(=O)OCC(COC(C)=O)OC(C)=O"
] | [
"3defd6a4c85ce6f2b4f0f67630f8f6d1a0f4aa4b1559efa6f5b1f87084f69762",
"69f42916e639ef2c85bf90049d94f378d9b3c340e5d41c30556c523f2c32259c",
"9eb14b386a23b37d0daf7764fafa99392951c591efcce032a9adef6b0f89a162",
"b301593dc62dba07e8dc1d659de831a4a387739ad25a8a40a52c7115605a03e8",
"c50a026a700eed75b8dcb0d3fa481e42508... | 1.25 |
pubchem:975 | O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl | 3e3ac2589296aa9fa8591402b69dbbc77d4449e11373e3524aee239b5c6e69f6 | [
"O=C(Oc1ccccc1)c1ccccc1O",
"C=CCc1cc(OC)c2c(c1)OCO2",
"CSc1ccc(C=O)cc1",
"Cc1cccc(C(=O)O)c1[N+](=O)[O-]",
"COC(=O)CCCC(=O)OC",
"CCOP(=O)(Cl)Cl",
"OC1CCCC1"
] | [
"2af22d07c5286861c934395031c088c67d409af7e20d2f54701ad25453cd4d3f",
"bfd4b7b4ff064cf1546d358a948f2fca8d03504478262432bd0f61a214cb90c9",
"bfa8dc9c1a2fd5b28ccf91119992ad30504b7bbf6cbb316b69a06c502f3bf779",
"40f39f1e0f0ae3058aae7827865c538e43857c67302a509aa76910bbb4cbdb42",
"a4199e3d1264f86ab9ac79e5876c7610d75... | 1.25 |
pubchem:975 | Nc1ccc(O)cc1 | 88661e68b4a234cdaa132a0709de878bdcc0588e5862e5f99557e9922b7d7459 | [
"O=C(Oc1ccccc1)c1ccccc1O",
"C=CCc1cc(OC)c2c(c1)OCO2",
"CSc1ccc(C=O)cc1",
"Cc1cccc(C(=O)O)c1[N+](=O)[O-]",
"COC(=O)CCCC(=O)OC",
"CCOP(=O)(Cl)Cl",
"OC1CCCC1"
] | [
"2af22d07c5286861c934395031c088c67d409af7e20d2f54701ad25453cd4d3f",
"bfd4b7b4ff064cf1546d358a948f2fca8d03504478262432bd0f61a214cb90c9",
"bfa8dc9c1a2fd5b28ccf91119992ad30504b7bbf6cbb316b69a06c502f3bf779",
"40f39f1e0f0ae3058aae7827865c538e43857c67302a509aa76910bbb4cbdb42",
"a4199e3d1264f86ab9ac79e5876c7610d75... | 1.25 |
pubchem:975 | Nc1ccc(O)cc1 | 88661e68b4a234cdaa132a0709de878bdcc0588e5862e5f99557e9922b7d7459 | [
"CCSC(=O)Cl",
"CNC(=O)c1ccccc1",
"C=Cc1ccc(C=C)cc1",
"Cc1ccccc1C(=O)O",
"Cc1cc2nc(N)sc2cc1C",
"ClC(Cl)(Cl)c1ccccc1",
"O=[N+]([O-])c1cccc([N+](=O)[O-])c1"
] | [
"4a7093cd0738964f191f26ed2f47bd382eae3138bfa295e3b28f4291100d5fb4",
"1a3338eedd6bb9d870e7be7909c8f79485c496589870fca7ffb734685bc03541",
"53908ace683f97831c91ed16520f5c8a1c5f5ab246cd69b54319127fb596e9f8",
"748fe0e541dee12872302d8bfc6074fa9225e95c4597f2a38d75b499097dac02",
"c1f6148198cb7fe1a8b0291f2e09152c1b3... | 1.25 |
pubchem:975 | COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O | 8f83e6613a402c27d0af1e5102961e6c7bf8a550c885a5e352a5792a6d3ce110 | [
"CCSC(=O)Cl",
"CNC(=O)c1ccccc1",
"C=Cc1ccc(C=C)cc1",
"Cc1ccccc1C(=O)O",
"Cc1cc2nc(N)sc2cc1C",
"ClC(Cl)(Cl)c1ccccc1",
"O=[N+]([O-])c1cccc([N+](=O)[O-])c1"
] | [
"4a7093cd0738964f191f26ed2f47bd382eae3138bfa295e3b28f4291100d5fb4",
"1a3338eedd6bb9d870e7be7909c8f79485c496589870fca7ffb734685bc03541",
"53908ace683f97831c91ed16520f5c8a1c5f5ab246cd69b54319127fb596e9f8",
"748fe0e541dee12872302d8bfc6074fa9225e95c4597f2a38d75b499097dac02",
"c1f6148198cb7fe1a8b0291f2e09152c1b3... | 1.25 |
pubchem:975 | COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O | 8f83e6613a402c27d0af1e5102961e6c7bf8a550c885a5e352a5792a6d3ce110 | [
"O=[N+]([O-])c1ccc(Cl)cc1",
"C1CCCNCC1",
"c1ccc(-c2ccccc2)cc1",
"Nc1cc(Cl)c([N+](=O)[O-])cc1O",
"ClC(Cl)(Cl)Cl",
"ClCC(Br)CBr",
"Clc1cc(Cl)cc(Cl)c1"
] | [
"a42924c1516909a064774d11d60d8da32a479833c26533a13f8d5082864bddc2",
"ea96a7adece08c483a4cd569d792b91047ba7902c6f5a32a65570e343d9260ee",
"27dacb226b18e24b40e3483c9d0e363c7a15bdec559d81ec8d9e8a3e342ad2f2",
"4fc57077fcdbee2ece2cca7fe6b0d6a2f0938b5545ce0e756369ae185ea916ae",
"e83bb7f7f8a2eb9250cc63929c1f760a677... | 1.25 |
pubchem:975 | C=CC(=O)OCCOCCOC(=O)C=C | c2902c8400002e5e36052e57ddb1df84dd71a5c6316c4a26cf0b00fe4a6f7f39 | [
"O=[N+]([O-])c1ccc(Cl)cc1",
"C1CCCNCC1",
"c1ccc(-c2ccccc2)cc1",
"Nc1cc(Cl)c([N+](=O)[O-])cc1O",
"ClC(Cl)(Cl)Cl",
"ClCC(Br)CBr",
"Clc1cc(Cl)cc(Cl)c1"
] | [
"a42924c1516909a064774d11d60d8da32a479833c26533a13f8d5082864bddc2",
"ea96a7adece08c483a4cd569d792b91047ba7902c6f5a32a65570e343d9260ee",
"27dacb226b18e24b40e3483c9d0e363c7a15bdec559d81ec8d9e8a3e342ad2f2",
"4fc57077fcdbee2ece2cca7fe6b0d6a2f0938b5545ce0e756369ae185ea916ae",
"e83bb7f7f8a2eb9250cc63929c1f760a677... | 1.25 |
pubchem:975 | C=CC(=O)OCCOCCOC(=O)C=C | c2902c8400002e5e36052e57ddb1df84dd71a5c6316c4a26cf0b00fe4a6f7f39 | [
"CCOCCO",
"CCC(=O)C=CC1=C(C)CCCC1(C)C",
"C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C",
"O=C(O)c1cccc(Cl)c1Cl",
"CCCCOCCOCCSC#N",
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2",
"Oc1cccc2cc3cccc(O)c3c(O)c12"
] | [
"6f2723925ee808cdb2408122d7aaee5701ead918612f06fb91d66d91d68f43e1",
"1423c24623b5372b9702452d10cf919cfbf13bc7fd2f69a61adf0f3ab32b389a",
"022e5a54c4853dca6b6d8f2ab0c2036f94c83bf2d4e0c5765112aa9d41646b79",
"d8710fdaade795cc8fb41d7b96f37cda0bba03a1676232d33338ec20e0811583",
"d90051f76ab1947deea1d874917aef45456... | 1.25 |
pubchem:975 | O=[N+]([O-])/C=C/c1ccccc1 | 0e66a5dc933041806b7daa23f5d10b95307f843f757292b69ccd5d843c4bc20b | [
"CCOCCO",
"CCC(=O)C=CC1=C(C)CCCC1(C)C",
"C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C",
"O=C(O)c1cccc(Cl)c1Cl",
"CCCCOCCOCCSC#N",
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2",
"Oc1cccc2cc3cccc(O)c3c(O)c12"
] | [
"6f2723925ee808cdb2408122d7aaee5701ead918612f06fb91d66d91d68f43e1",
"1423c24623b5372b9702452d10cf919cfbf13bc7fd2f69a61adf0f3ab32b389a",
"022e5a54c4853dca6b6d8f2ab0c2036f94c83bf2d4e0c5765112aa9d41646b79",
"d8710fdaade795cc8fb41d7b96f37cda0bba03a1676232d33338ec20e0811583",
"d90051f76ab1947deea1d874917aef45456... | 1.25 |
pubchem:975 | O=[N+]([O-])/C=C/c1ccccc1 | 0e66a5dc933041806b7daa23f5d10b95307f843f757292b69ccd5d843c4bc20b | [
"Nc1ccc([N+](=O)[O-])cc1",
"CC(O)COC(C)(C)C",
"O=C(O)/C=C\\C(=O)O",
"FC(Cl)(Cl)Cl",
"O=C(O)c1cc(=O)[nH]c(=O)[nH]1",
"NCCS(=O)(=O)O",
"Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O"
] | [
"7e9b3047668bd8d4035f4a911e5606ec2e773b6d12cd5a280d12988d98760e2f",
"9e3fb4383c650d3bcb62d505e75f5509fdbddf169abc0f7bcc7f903b77b26c3a",
"0a3b455a98020d50ea2b402180fc75b56ee5f8228996c8558b57c4f99d85ad8b",
"30587323d5cd7a16b42fbf5eba2f8f42c38931f5ce972c20b658cc95150d96a3",
"ee1f7e05e97b687761a12e1c69fe4a0e867... | 1.25 |
pubchem:975 | C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl | c521c0d67302f8db4cfd5252683ed6613ea3ecca1d6b2c6e456261de34c0e4da | [
"Nc1ccc([N+](=O)[O-])cc1",
"CC(O)COC(C)(C)C",
"O=C(O)/C=C\\C(=O)O",
"FC(Cl)(Cl)Cl",
"O=C(O)c1cc(=O)[nH]c(=O)[nH]1",
"NCCS(=O)(=O)O",
"Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O"
] | [
"7e9b3047668bd8d4035f4a911e5606ec2e773b6d12cd5a280d12988d98760e2f",
"9e3fb4383c650d3bcb62d505e75f5509fdbddf169abc0f7bcc7f903b77b26c3a",
"0a3b455a98020d50ea2b402180fc75b56ee5f8228996c8558b57c4f99d85ad8b",
"30587323d5cd7a16b42fbf5eba2f8f42c38931f5ce972c20b658cc95150d96a3",
"ee1f7e05e97b687761a12e1c69fe4a0e867... | 1.25 |
pubchem:975 | C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl | c521c0d67302f8db4cfd5252683ed6613ea3ecca1d6b2c6e456261de34c0e4da | [
"Oc1c(Cl)c(Cl)cc(Cl)c1Cl",
"BrCC(Br)C1CCC(Br)C(Br)C1",
"CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O",
"S=C(NC1CCCCC1)NC1CCCCC1",
"C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
"S=c1[nH]c2ccccc2[nH]1",
"c1ccc2c(c1)ccc1ccccc12"
] | [
"ddd3c826aa8b17b0cb6ae6c6a74ac969f2e4689b125cbfa7dbb442a37614c604",
"4cd8abf8adfe4341c36b6fc85e49d120ccc4e245f1f045e85d8cf7682bca18d3",
"099bb496a2367e42bbb22d30ed64bee0bf9b4068ffcbb008ad005dfff59239a8",
"12652db2e66d8605082af570590ae91db09dceb7682280b6fc7247fb50b18d63",
"f0dca690b4353ac2627991b96cbc6614bdf... | 1.25 |
pubchem:975 | CC(C)Nc1ccc(Nc2ccccc2)cc1 | 6100837e9c5d44d03a01aa6f0e5df093330150da0d49053d4e963d8095a85235 | [
"Oc1c(Cl)c(Cl)cc(Cl)c1Cl",
"BrCC(Br)C1CCC(Br)C(Br)C1",
"CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O",
"S=C(NC1CCCCC1)NC1CCCCC1",
"C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
"S=c1[nH]c2ccccc2[nH]1",
"c1ccc2c(c1)ccc1ccccc12"
] | [
"ddd3c826aa8b17b0cb6ae6c6a74ac969f2e4689b125cbfa7dbb442a37614c604",
"4cd8abf8adfe4341c36b6fc85e49d120ccc4e245f1f045e85d8cf7682bca18d3",
"099bb496a2367e42bbb22d30ed64bee0bf9b4068ffcbb008ad005dfff59239a8",
"12652db2e66d8605082af570590ae91db09dceb7682280b6fc7247fb50b18d63",
"f0dca690b4353ac2627991b96cbc6614bdf... | 1.25 |
pubchem:975 | CC(C)Nc1ccc(Nc2ccccc2)cc1 | 6100837e9c5d44d03a01aa6f0e5df093330150da0d49053d4e963d8095a85235 | [
"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",
"CN(C)c1ccc(N=Nc2ccccc2)cc1",
"CCNCC",
"O=NN(c1ccccc1)c1ccccc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)O",
"CC(=O)Nc1ccc(O)cc1",
"CN(C)c1ccc(N(C)C)cc1"
] | [
"7345c5970c5145a0073109412cb32551a56adbc8c27ca55cd648bf67bb65d833",
"e3efa2f9b0a97763da98317b5581b160dd8b51f615a55aa352256bbfcb524bfb",
"070d85ddd27b46d448b44225863a389bf68ab8f21a13b54a3c936dac6ac7eb45",
"993366bce4e17d09b9aaca2df9fdc30cf777cae46e4f9ad38af2600ac5962783",
"81e6f63820a20d457f822d24fd392aa5bb5... | 1.25 |
pubchem:975 | O=c1ccc(=[N+]([O-])O)c2c(=O)c3c(=[N+]([O-])O)ccc(=O)c3c(=O)c12 | 703864ed5a7500bbd8fe309a3420db1e52bf605ca60cb708465ffa5b7b56b59f | [
"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",
"CN(C)c1ccc(N=Nc2ccccc2)cc1",
"CCNCC",
"O=NN(c1ccccc1)c1ccccc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)O",
"CC(=O)Nc1ccc(O)cc1",
"CN(C)c1ccc(N(C)C)cc1"
] | [
"7345c5970c5145a0073109412cb32551a56adbc8c27ca55cd648bf67bb65d833",
"e3efa2f9b0a97763da98317b5581b160dd8b51f615a55aa352256bbfcb524bfb",
"070d85ddd27b46d448b44225863a389bf68ab8f21a13b54a3c936dac6ac7eb45",
"993366bce4e17d09b9aaca2df9fdc30cf777cae46e4f9ad38af2600ac5962783",
"81e6f63820a20d457f822d24fd392aa5bb5... | 1.25 |
pubchem:975 | O=c1ccc(=[N+]([O-])O)c2c(=O)c3c(=[N+]([O-])O)ccc(=O)c3c(=O)c12 | 703864ed5a7500bbd8fe309a3420db1e52bf605ca60cb708465ffa5b7b56b59f | [
"Cl/C=C\\Cl",
"CNC(=O)O/N=C/C(C)(C)SC",
"O=C(Cl)OCc1ccccc1",
"Clc1cc(Cl)c(Cl)cc1Cl",
"Nc1ccc([N+](=O)[O-])cc1O",
"CC(C)(C)c1cc(O)ccc1O",
"CCCCCc1cc(O)cc(O)c1"
] | [
"a992e5e56a458743b929069465e6e623dca260c2cd3c1c246e1b0b32dfe21cbc",
"3b00c283b54f4170647947702c07cdcf46193f678f10022b42d094ed35ffbdd6",
"197452a08dc9c43d72cfb81d9583c090a36cb1c98d48a4abb071b5024a359218",
"d72ee934d45647f2bd189bb7003e303671767dfa299b1ce27a597d6b333a8452",
"9d8f7b1b8c37c199a96b4ea34b446ac5d5e... | 1.25 |
pubchem:975 | Nc1c2ccccc2nc2ccccc12 | 4b7a039b276c315b99ac57790b057c2ad32f8bbbda75bb3636518afaa0d7eb1e | [
"Cl/C=C\\Cl",
"CNC(=O)O/N=C/C(C)(C)SC",
"O=C(Cl)OCc1ccccc1",
"Clc1cc(Cl)c(Cl)cc1Cl",
"Nc1ccc([N+](=O)[O-])cc1O",
"CC(C)(C)c1cc(O)ccc1O",
"CCCCCc1cc(O)cc(O)c1"
] | [
"a992e5e56a458743b929069465e6e623dca260c2cd3c1c246e1b0b32dfe21cbc",
"3b00c283b54f4170647947702c07cdcf46193f678f10022b42d094ed35ffbdd6",
"197452a08dc9c43d72cfb81d9583c090a36cb1c98d48a4abb071b5024a359218",
"d72ee934d45647f2bd189bb7003e303671767dfa299b1ce27a597d6b333a8452",
"9d8f7b1b8c37c199a96b4ea34b446ac5d5e... | 1.25 |
pubchem:975 | Nc1c2ccccc2nc2ccccc12 | 4b7a039b276c315b99ac57790b057c2ad32f8bbbda75bb3636518afaa0d7eb1e | [
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CN(C)N=Nc1[nH]cnc1C(N)=O",
"O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12",
"O=C(O)c1ccc([N+](=O)[O-])cc1",
"N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1",
"N#CCCCl",
"O=C(O)CCCCC1CCSS1"
] | [
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"7e776aba88f9feac6fbb25fb89736255a353669cc1d1dce9acf20c1c3a1f41dd",
"3811f42d3c15ed32a8c69ec477aa1b76d6590223fae008834ae92c8be2301ea2",
"9b9267a13d90e3e74dad11262999353b0869f97ad3cc57b8a7b9e6a047d38076",
"d60270e23b94e1c032c1fe71419e21284fa... | 1.25 |
pubchem:975 | N=C1N=C(N)c2cc3ccccc3cc21 | a46f462eccefff6e788378fe399eac65fb440cff5f27e195b54e48d610a4c9c7 | [
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CN(C)N=Nc1[nH]cnc1C(N)=O",
"O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12",
"O=C(O)c1ccc([N+](=O)[O-])cc1",
"N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1",
"N#CCCCl",
"O=C(O)CCCCC1CCSS1"
] | [
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"7e776aba88f9feac6fbb25fb89736255a353669cc1d1dce9acf20c1c3a1f41dd",
"3811f42d3c15ed32a8c69ec477aa1b76d6590223fae008834ae92c8be2301ea2",
"9b9267a13d90e3e74dad11262999353b0869f97ad3cc57b8a7b9e6a047d38076",
"d60270e23b94e1c032c1fe71419e21284fa... | 1.25 |
pubchem:975 | N=C1N=C(N)c2cc3ccccc3cc21 | a46f462eccefff6e788378fe399eac65fb440cff5f27e195b54e48d610a4c9c7 | [
"NO",
"Oc1ccccc1O",
"c1ccc(Nc2ccc3ccccc3c2)cc1",
"CCOC(C)OCC",
"O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl",
"CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
"CCOc1ccc(NC(C)=O)cc1N"
] | [
"23794d91c53ae875c8e247d72561e35d9d06ee07c70c9e0dbcc977a6d161504a",
"d6044096af0493cf06b8b5fdaa8c090bb98ba46af75026c46d7fe4acef4715bb",
"30919039b6aaeaff437011a82335dd3fe56fb7b9e6529598a6f518a6fa3935e0",
"15ffdbfbcd1a9970ecedd0d0e9ac4bc2d715a3395f1f164645b57d81ea44512f",
"9c0d4dcb66afee9fc67021976c56fe11126... | 1.25 |
pubchem:975 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | fd7d50d3e19d51b102d39ea295c2d3d30e2bb0641e5e754d3d4b7008df0c8240 | [
"NO",
"Oc1ccccc1O",
"c1ccc(Nc2ccc3ccccc3c2)cc1",
"CCOC(C)OCC",
"O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl",
"CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
"CCOc1ccc(NC(C)=O)cc1N"
] | [
"23794d91c53ae875c8e247d72561e35d9d06ee07c70c9e0dbcc977a6d161504a",
"d6044096af0493cf06b8b5fdaa8c090bb98ba46af75026c46d7fe4acef4715bb",
"30919039b6aaeaff437011a82335dd3fe56fb7b9e6529598a6f518a6fa3935e0",
"15ffdbfbcd1a9970ecedd0d0e9ac4bc2d715a3395f1f164645b57d81ea44512f",
"9c0d4dcb66afee9fc67021976c56fe11126... | 1.25 |
pubchem:975 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | fd7d50d3e19d51b102d39ea295c2d3d30e2bb0641e5e754d3d4b7008df0c8240 | [
"CC(C)(c1ccccc1)c1ccc(O)cc1",
"CC(N)CN",
"Nc1cccc(C(F)(F)F)c1",
"C1OCOCO1",
"CCOC(C)(C)C",
"C=CCc1ccc2c(c1)OCO2",
"N#CCc1ccccc1"
] | [
"64deb0c55399c8b9a033afc0b60b8be99dd0cd38b481d02c5f677640bcb7f4d1",
"cca82c1e8f43f7ed83285aee06511ac424e5aff616272cc4da87856fe49ef47e",
"11b73c69ce386cd984b327901c89be9fe0d2646befc6e38fe002d26b39858bcb",
"e794bb73456d53e424db401357804683b7a995f5d1f7c055b278f51ff855f2ce",
"198f9e8e79cd92d703bef42baad10343b94... | 1.25 |
pubchem:975 | O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1 | cd03188759596b792d34bbed065582aebcb1349c5091e1d4aad886688956e2df | [
"CC(C)(c1ccccc1)c1ccc(O)cc1",
"CC(N)CN",
"Nc1cccc(C(F)(F)F)c1",
"C1OCOCO1",
"CCOC(C)(C)C",
"C=CCc1ccc2c(c1)OCO2",
"N#CCc1ccccc1"
] | [
"64deb0c55399c8b9a033afc0b60b8be99dd0cd38b481d02c5f677640bcb7f4d1",
"cca82c1e8f43f7ed83285aee06511ac424e5aff616272cc4da87856fe49ef47e",
"11b73c69ce386cd984b327901c89be9fe0d2646befc6e38fe002d26b39858bcb",
"e794bb73456d53e424db401357804683b7a995f5d1f7c055b278f51ff855f2ce",
"198f9e8e79cd92d703bef42baad10343b94... | 1.25 |
pubchem:975 | O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1 | cd03188759596b792d34bbed065582aebcb1349c5091e1d4aad886688956e2df | [
"Nc1ccc(-c2ccc(N)c(O)c2)cc1O",
"Nc1ccc(Cc2ccc(N)cc2)cc1",
"CCCCCC(N)=O",
"CC#N",
"CCCCC(C=O)CC",
"COC(=O)c1ccccc1",
"OCCCBr"
] | [
"491fa968573c38505b8df06bf5419f64fffe3414295977b29f298ef0ac6f2938",
"e16d602c9c76a63a8a3bf1a901f655c12d8051a9126745753fdc255a194fd332",
"81abbe96a2364181302d99f46fb09a39e317915e9c76fd3100b96da19a6b78a6",
"fdd689a8c9458d0c74f4e8e0d335dcfc7416c1b04df6625b21f2d2ee202b808a",
"da751c8ddc98390287ca8decb03448ac01e... | 1.25 |
pubchem:975 | ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl | a3edc1672f8bc116c93f3c7604f39620cfbf58f0088f760dc85dd24945a6a89b | [
"Nc1ccc(-c2ccc(N)c(O)c2)cc1O",
"Nc1ccc(Cc2ccc(N)cc2)cc1",
"CCCCCC(N)=O",
"CC#N",
"CCCCC(C=O)CC",
"COC(=O)c1ccccc1",
"OCCCBr"
] | [
"491fa968573c38505b8df06bf5419f64fffe3414295977b29f298ef0ac6f2938",
"e16d602c9c76a63a8a3bf1a901f655c12d8051a9126745753fdc255a194fd332",
"81abbe96a2364181302d99f46fb09a39e317915e9c76fd3100b96da19a6b78a6",
"fdd689a8c9458d0c74f4e8e0d335dcfc7416c1b04df6625b21f2d2ee202b808a",
"da751c8ddc98390287ca8decb03448ac01e... | 1.25 |
pubchem:975 | ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl | a3edc1672f8bc116c93f3c7604f39620cfbf58f0088f760dc85dd24945a6a89b | [
"CS(=O)(=O)OCCCCOS(C)(=O)=O",
"Nc1nc2ccccc2[nH]1",
"OC/C(Br)=C(\\Br)CO",
"CC(C)OS(C)(=O)=O",
"C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O",
"CC=Cc1ccc(O)c(OC)c1",
"ON=C1CCCCC1"
] | [
"b5e5f50ee10450907f30335f03ba303eb1cf2595ed2d3a873e19ccafea4d32a9",
"02695ba9b892f5af6f7190fcac5ed1f551077fb55561337a1ca0e6b401336211",
"c18c3100e87bf165fb4fe326d6ca4ba7861291a019e3e13df318619e54616593",
"37e6db50b7846aab5f99f3eba7fb6126d3135a9254d5290aa854315089693f0c",
"cd43e60b007952d63d824e78db8fd09740a... | 1.25 |
pubchem:975 | [O-][N+](O)=C(Br)Br | 3e91704d2187ede80c6ab0fae9f721a536d140dcd7db7e4bf0e6d9176e89a4b2 | [
"CS(=O)(=O)OCCCCOS(C)(=O)=O",
"Nc1nc2ccccc2[nH]1",
"OC/C(Br)=C(\\Br)CO",
"CC(C)OS(C)(=O)=O",
"C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O",
"CC=Cc1ccc(O)c(OC)c1",
"ON=C1CCCCC1"
] | [
"b5e5f50ee10450907f30335f03ba303eb1cf2595ed2d3a873e19ccafea4d32a9",
"02695ba9b892f5af6f7190fcac5ed1f551077fb55561337a1ca0e6b401336211",
"c18c3100e87bf165fb4fe326d6ca4ba7861291a019e3e13df318619e54616593",
"37e6db50b7846aab5f99f3eba7fb6126d3135a9254d5290aa854315089693f0c",
"cd43e60b007952d63d824e78db8fd09740a... | 1.25 |
pubchem:975 | [O-][N+](O)=C(Br)Br | 3e91704d2187ede80c6ab0fae9f721a536d140dcd7db7e4bf0e6d9176e89a4b2 | [
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)N(CCO)CCO",
"O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2C3C(=O)O",
"O=Cc1ccco1",
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O... | [
"43037b739b5cfa37ef41576c532ab39a634e960cc7b57870bc991385ed26e511",
"beea7e37023706f11e2c473a1cfd268915034878306ba8ed229c8a3bf53cd4dd",
"5db490ac38a6f4e4bacf150979eb82bbceadfebe8ddbf9b294e96f60545c54c6",
"d61d8581e62f0a0932634ccf4806359ef4339333a7ddae0cb7e8eda538d9551a",
"4a5b4eb27d2e840289b00ae070745c0a016... | 1.25 |
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