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:987 | O=C1C=CC(=O)C=C1 | 8cdfcd7b604185b8463fbc2dc7e1bad82843a82f7db9b5d4bc84b37cb8cc49ec | [
"Cc1ncc([N+](=O)[O-])n1CCO",
"O=C(Oc1ccccc1)c1ccccc1O",
"CC(C)NCC(O)c1ccc(O)c(O)c1",
"Oc1cc(Cl)c(Cl)cc1Cl",
"Clc1cc(Cl)c(Cl)c(Cl)c1Cl",
"NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl",
"NCC(O)c1ccc(O)cc1"
] | [
"60dc8c5e293285a94c768edb906117101305640bc4c0d0e8462636d9b6eae0a2",
"2af22d07c5286861c934395031c088c67d409af7e20d2f54701ad25453cd4d3f",
"5bd27d1fd63ed1917729735bbcdf410c78a2f27609fa51cb8b3ca00b431d0525",
"c2d9e360545b7b0fd9826f3ce30a6b9efab325d3511c11a028f2021aaab0fa4d",
"629c7410c9977c9fe4abed7fd380eefcc3d... | 1.25 |
pubchem:987 | O=C1C=CC(=O)C=C1 | 8cdfcd7b604185b8463fbc2dc7e1bad82843a82f7db9b5d4bc84b37cb8cc49ec | [
"Nc1cc(Cl)c([N+](=O)[O-])cc1O",
"C=CC(=O)NCNC(=O)C=C",
"CCC#N",
"CC(=O)Nc1cccc(O)c1",
"O=Cc1ccc(C(=O)O)cc1",
"c1ccc2c(c1)c1cccc3ccc4cccc2c4c31",
"NNC(N)=O"
] | [
"4fc57077fcdbee2ece2cca7fe6b0d6a2f0938b5545ce0e756369ae185ea916ae",
"67a34385622c0c261bf903f59c9bd9c38a1e5e72cb8a4da8a16461bdd9d251dd",
"04a03f058eccd2785575484cedbd737375172f2b3eb3133cb220b3cdcbddbc07",
"45d0be4a0ec9014e61273905a2c6818210beaf26ec550d86608a3f0c42a3e40e",
"25e1330adbe7e7d78953c03baac541dbb2f... | 1.25 |
pubchem:987 | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 | ba88ae3ae1972b13a2a3eacbf84b197a2cee79b8602408d05b10d74a0a0ceae6 | [
"Nc1cc(Cl)c([N+](=O)[O-])cc1O",
"C=CC(=O)NCNC(=O)C=C",
"CCC#N",
"CC(=O)Nc1cccc(O)c1",
"O=Cc1ccc(C(=O)O)cc1",
"c1ccc2c(c1)c1cccc3ccc4cccc2c4c31",
"NNC(N)=O"
] | [
"4fc57077fcdbee2ece2cca7fe6b0d6a2f0938b5545ce0e756369ae185ea916ae",
"67a34385622c0c261bf903f59c9bd9c38a1e5e72cb8a4da8a16461bdd9d251dd",
"04a03f058eccd2785575484cedbd737375172f2b3eb3133cb220b3cdcbddbc07",
"45d0be4a0ec9014e61273905a2c6818210beaf26ec550d86608a3f0c42a3e40e",
"25e1330adbe7e7d78953c03baac541dbb2f... | 1.25 |
pubchem:987 | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 | ba88ae3ae1972b13a2a3eacbf84b197a2cee79b8602408d05b10d74a0a0ceae6 | [
"CCCCC(CC)CN",
"O=[N+]([O-])c1cccc2ccccc12",
"O[C@@H]([C@H](O)[C@@H](O)CBr)[C@@H](O)CBr",
"COC(=O)c1ccccc1C(=O)OC",
"CCNC(=S)NCC",
"C1CCC(NC2CCCCC2)CC1",
"O=[N+]([O-])c1ccccc1Nc1ccccc1"
] | [
"a34999d903fbd995d1ed4ce6aedc41c37f5863718780ea92966cd62875f0f3fc",
"4f5de104cbabf11f3405434f5a8d1b90dab297ca60d9a19bab88467449bdd81e",
"97926114b6baff289a8cb4102c08c57682f53478052d322e064209d3f667a7d0",
"5436efd2c32d3c39b2a7635426c03dbf7a6e81bcd1531f1096b3c8d453ad5dc9",
"b7a6633adc491b9a36aa1cd79b62351292f... | 1.25 |
pubchem:987 | C=CC(=O)OCCOCCOC(=O)C=C | c2902c8400002e5e36052e57ddb1df84dd71a5c6316c4a26cf0b00fe4a6f7f39 | [
"CCCCC(CC)CN",
"O=[N+]([O-])c1cccc2ccccc12",
"O[C@@H]([C@H](O)[C@@H](O)CBr)[C@@H](O)CBr",
"COC(=O)c1ccccc1C(=O)OC",
"CCNC(=S)NCC",
"C1CCC(NC2CCCCC2)CC1",
"O=[N+]([O-])c1ccccc1Nc1ccccc1"
] | [
"a34999d903fbd995d1ed4ce6aedc41c37f5863718780ea92966cd62875f0f3fc",
"4f5de104cbabf11f3405434f5a8d1b90dab297ca60d9a19bab88467449bdd81e",
"97926114b6baff289a8cb4102c08c57682f53478052d322e064209d3f667a7d0",
"5436efd2c32d3c39b2a7635426c03dbf7a6e81bcd1531f1096b3c8d453ad5dc9",
"b7a6633adc491b9a36aa1cd79b62351292f... | 1.25 |
pubchem:987 | C=CC(=O)OCCOCCOC(=O)C=C | c2902c8400002e5e36052e57ddb1df84dd71a5c6316c4a26cf0b00fe4a6f7f39 | [
"Clc1ccc(Cl)c(Cl)c1Cl",
"CCN(CC)c1ccc2c(C)cc(=O)oc2c1",
"CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1",
"CC(O)COC(C)(C)C",
"Nc1ccc(-c2ccccc2)cc1",
"CC(=O)c1cc(C)oc1C",
"c1ccc(SCCSc2ccccc2)cc1"
] | [
"c31388593dee8da92732f715131808e798f696f86fb23f77f659255d34c6d1d8",
"7b5cc670fa201d568f3f2addb303236e01fb2ba5afb1eb14d71af7e99f28c133",
"6692c3b64d343f3b6a96cd02cbf121fe334cdce79c262fa48bfd0ae8c0f192e0",
"9e3fb4383c650d3bcb62d505e75f5509fdbddf169abc0f7bcc7f903b77b26c3a",
"4415d6ae6cfb96323491554f426f2394dff... | 1.25 |
pubchem:987 | Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | 3d6e36b1fe7705fccc497ee4489e9fec3d7208007193901cebfc429cc8f6cf95 | [
"Clc1ccc(Cl)c(Cl)c1Cl",
"CCN(CC)c1ccc2c(C)cc(=O)oc2c1",
"CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1",
"CC(O)COC(C)(C)C",
"Nc1ccc(-c2ccccc2)cc1",
"CC(=O)c1cc(C)oc1C",
"c1ccc(SCCSc2ccccc2)cc1"
] | [
"c31388593dee8da92732f715131808e798f696f86fb23f77f659255d34c6d1d8",
"7b5cc670fa201d568f3f2addb303236e01fb2ba5afb1eb14d71af7e99f28c133",
"6692c3b64d343f3b6a96cd02cbf121fe334cdce79c262fa48bfd0ae8c0f192e0",
"9e3fb4383c650d3bcb62d505e75f5509fdbddf169abc0f7bcc7f903b77b26c3a",
"4415d6ae6cfb96323491554f426f2394dff... | 1.25 |
pubchem:987 | Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | 3d6e36b1fe7705fccc497ee4489e9fec3d7208007193901cebfc429cc8f6cf95 | [
"C=CCCl",
"NC(=O)/N=N/C(N)=O",
"CCCCCOC(=O)c1ccccc1C(=O)OCCCCC",
"O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O",
"N#CCc1ccccc1[N+](=O)[O-]",
"CCCCC(=O)Cl",
"c1ccc2scnc2c1"
] | [
"e19d9ad75946bebace4eceb9878c5a9bd2484284bd7cc99e6b9146c6112c06a9",
"34322b74a21ba0bd3ac740ce65b033227ea0b68feac72196d8f03b93132cfc86",
"6672b85a20590d0b9f9af4ce800d1a1b3b9c23608b8484834425bd0fae6cec0a",
"2facf54b6c6c78abc0812a0abcd8ea2dd37dbf5a2516e5cd17d70ed5997c5a30",
"4fe12453e66c8b0ccddac6ad7d324ed1eba... | 1.25 |
pubchem:987 | O=[N+]([O-])/C=C/c1ccccc1 | 0e66a5dc933041806b7daa23f5d10b95307f843f757292b69ccd5d843c4bc20b | [
"C=CCCl",
"NC(=O)/N=N/C(N)=O",
"CCCCCOC(=O)c1ccccc1C(=O)OCCCCC",
"O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O",
"N#CCc1ccccc1[N+](=O)[O-]",
"CCCCC(=O)Cl",
"c1ccc2scnc2c1"
] | [
"e19d9ad75946bebace4eceb9878c5a9bd2484284bd7cc99e6b9146c6112c06a9",
"34322b74a21ba0bd3ac740ce65b033227ea0b68feac72196d8f03b93132cfc86",
"6672b85a20590d0b9f9af4ce800d1a1b3b9c23608b8484834425bd0fae6cec0a",
"2facf54b6c6c78abc0812a0abcd8ea2dd37dbf5a2516e5cd17d70ed5997c5a30",
"4fe12453e66c8b0ccddac6ad7d324ed1eba... | 1.25 |
pubchem:987 | O=[N+]([O-])/C=C/c1ccccc1 | 0e66a5dc933041806b7daa23f5d10b95307f843f757292b69ccd5d843c4bc20b | [
"CCCCNCC",
"O=NN(O)c1ccccc1",
"O=[N+]([O-])c1ccc2[nH]cnc2c1",
"NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O",
"Oc1cccc2cc3cccc(O)c3c(O)c12",
"NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O",
"COC(=O)CCCCC(=O)OC"
] | [
"0c6f9d6bc0b8a46f4c07664d2054bae5c0b13f2895f927d55c4db56edfe02166",
"5d6201fca1cccf9a7599f32c58c37fff1bad90abf711a10d7d865ac77816afac",
"ab423d178ef2b0084c69267252b034fb3b33f32cbf2f90cdb67164275da2775e",
"ff4ce74394b03c34044da0d2d850289aadc9f9793ab3268401ef342710ea4c9a",
"ab3b6925b1179e1e8a8754557427deae58f... | 1.25 |
pubchem:987 | CC=C1C(=O)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 4d34f96a808cf33e11405983e3e886adfb2583bf86f65aacdbf10888211e2cb7 | [
"CCCCNCC",
"O=NN(O)c1ccccc1",
"O=[N+]([O-])c1ccc2[nH]cnc2c1",
"NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O",
"Oc1cccc2cc3cccc(O)c3c(O)c12",
"NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O",
"COC(=O)CCCCC(=O)OC"
] | [
"0c6f9d6bc0b8a46f4c07664d2054bae5c0b13f2895f927d55c4db56edfe02166",
"5d6201fca1cccf9a7599f32c58c37fff1bad90abf711a10d7d865ac77816afac",
"ab423d178ef2b0084c69267252b034fb3b33f32cbf2f90cdb67164275da2775e",
"ff4ce74394b03c34044da0d2d850289aadc9f9793ab3268401ef342710ea4c9a",
"ab3b6925b1179e1e8a8754557427deae58f... | 1.25 |
pubchem:987 | CC=C1C(=O)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 4d34f96a808cf33e11405983e3e886adfb2583bf86f65aacdbf10888211e2cb7 | [
"CN(C)c1cccc(O)c1",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"CCCCCCCC(=O)Cl",
"COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O",
"CCOC(=O)CBr",
"CCOc1ccc2nc(N)sc2c1",
"NC(=O)c1cnccn1"
] | [
"5f552271021ec69da51259e6fe368c1a7050c434227bb4ab2ed3dc8da0c24344",
"a0fed1dee1cc886b4e2787ec14cee849b8d6ba80c752aa281f53702d3ee69092",
"c9234c7b8f5e4ea755125e7fbf587f0cbd1d2f7752dde95e895bb1522fb865fd",
"5a8db458484525860bfe75731a8a60c90781d457209a9e7c5b827611b8b427bb",
"dbda28347183c8af83a20552086b4e83a8e... | 1.25 |
pubchem:987 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | fd7d50d3e19d51b102d39ea295c2d3d30e2bb0641e5e754d3d4b7008df0c8240 | [
"CN(C)c1cccc(O)c1",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"CCCCCCCC(=O)Cl",
"COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O",
"CCOC(=O)CBr",
"CCOc1ccc2nc(N)sc2c1",
"NC(=O)c1cnccn1"
] | [
"5f552271021ec69da51259e6fe368c1a7050c434227bb4ab2ed3dc8da0c24344",
"a0fed1dee1cc886b4e2787ec14cee849b8d6ba80c752aa281f53702d3ee69092",
"c9234c7b8f5e4ea755125e7fbf587f0cbd1d2f7752dde95e895bb1522fb865fd",
"5a8db458484525860bfe75731a8a60c90781d457209a9e7c5b827611b8b427bb",
"dbda28347183c8af83a20552086b4e83a8e... | 1.25 |
pubchem:987 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | fd7d50d3e19d51b102d39ea295c2d3d30e2bb0641e5e754d3d4b7008df0c8240 | [
"Cc1ccccc1[N+](=O)[O-]",
"O=P(O)(OCc1ccccc1)OCc1ccccc1",
"Cc1ccc(N)cc1[N+](=O)[O-]",
"Nc1ccc(C(=O)O)cc1",
"CCCC(=O)c1cc(O)c(O)cc1O",
"CCOC(=O)C1OC1(C)c1ccccc1",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]"
] | [
"37e593b796c3089072ff1369e00bed14951803a4c585b9fa7023c93a7d9fe202",
"ce88fec6f579e2a6b0f1be554608047d9a85f3a72d32250545f5454b9a0054aa",
"a9bbc69cea45d149eb5c3c935cbcbafec82c9aa9489f83dd7edf395988513e82",
"8729a1ec63890e92fb74c1345324fdfca4db2658b26cae6272937e0f6e48e3e0",
"d3f0dfda002b80f7fb38e1256f6a604d30a... | 1.25 |
pubchem:987 | [O-][N+](O)=C(Br)Br | 3e91704d2187ede80c6ab0fae9f721a536d140dcd7db7e4bf0e6d9176e89a4b2 | [
"Cc1ccccc1[N+](=O)[O-]",
"O=P(O)(OCc1ccccc1)OCc1ccccc1",
"Cc1ccc(N)cc1[N+](=O)[O-]",
"Nc1ccc(C(=O)O)cc1",
"CCCC(=O)c1cc(O)c(O)cc1O",
"CCOC(=O)C1OC1(C)c1ccccc1",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]"
] | [
"37e593b796c3089072ff1369e00bed14951803a4c585b9fa7023c93a7d9fe202",
"ce88fec6f579e2a6b0f1be554608047d9a85f3a72d32250545f5454b9a0054aa",
"a9bbc69cea45d149eb5c3c935cbcbafec82c9aa9489f83dd7edf395988513e82",
"8729a1ec63890e92fb74c1345324fdfca4db2658b26cae6272937e0f6e48e3e0",
"d3f0dfda002b80f7fb38e1256f6a604d30a... | 1.25 |
pubchem:987 | [O-][N+](O)=C(Br)Br | 3e91704d2187ede80c6ab0fae9f721a536d140dcd7db7e4bf0e6d9176e89a4b2 | [
"Cc1ccc(N)cc1O",
"COc1cc([C@H]2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3O[C@@H]2CO)ccc1O",
"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)... | [
"4502710bb9722f14ec418a50d8b4fa3d6d0db3fc2c466b93bdea6e839dd30545",
"ea0fc26cfd224f4810e101d12c1bdeb97196a333e36ca3a4d70bbf33950ebac6",
"22584443d9512992310760c9871e3e6bdb3edc92006f3ef1ec94f44373907eb1",
"11b73c69ce386cd984b327901c89be9fe0d2646befc6e38fe002d26b39858bcb",
"ffc7cb155dc29aae0a926346fa8d605a7e2... | 1.25 |
pubchem:987 | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 172b8b65e565f55ac495a7159bc3e9adb0556cd519f61f3252b6bd374731a667 | [
"Cc1ccc(N)cc1O",
"COc1cc([C@H]2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3O[C@@H]2CO)ccc1O",
"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)... | [
"4502710bb9722f14ec418a50d8b4fa3d6d0db3fc2c466b93bdea6e839dd30545",
"ea0fc26cfd224f4810e101d12c1bdeb97196a333e36ca3a4d70bbf33950ebac6",
"22584443d9512992310760c9871e3e6bdb3edc92006f3ef1ec94f44373907eb1",
"11b73c69ce386cd984b327901c89be9fe0d2646befc6e38fe002d26b39858bcb",
"ffc7cb155dc29aae0a926346fa8d605a7e2... | 1.25 |
pubchem:987 | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 172b8b65e565f55ac495a7159bc3e9adb0556cd519f61f3252b6bd374731a667 | [
"CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2",
"C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1",
"Nc1cccc(Cl)c1",
"O=C(O)c1ccccc1C(=O)O",
"O=C(c1ccccc1)c1ccccc1",
"CCOc1ccccc1C(N)=O",
"Clc1ccccc1Cl"
] | [
"ee0accb9c1666196d9106ef8ebaeb581b9f47b09f0739aca7aaf7ff89f51acfb",
"40ce1c714fe3c3445069cd2cefccb6c311ae330bee143ad2e15494d7091b3c55",
"ab0a79a156d9ac237efca9d1c91d24cdb65fe8ab7ae09c4c3fa619507a6f768b",
"b336526087302099b4cef0cd83ec2e1fb9238d59d433035c8ad6fcb6b119a239",
"113660f6820aa1505046e743926bd418c12... | 1.25 |
pubchem:987 | CCCCC=CC=CCC=O | 7974966fe61bf3c73a274c036c8e1bf4b4d221788bf721f84e03c779a6272ce2 | [
"CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2",
"C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1",
"Nc1cccc(Cl)c1",
"O=C(O)c1ccccc1C(=O)O",
"O=C(c1ccccc1)c1ccccc1",
"CCOc1ccccc1C(N)=O",
"Clc1ccccc1Cl"
] | [
"ee0accb9c1666196d9106ef8ebaeb581b9f47b09f0739aca7aaf7ff89f51acfb",
"40ce1c714fe3c3445069cd2cefccb6c311ae330bee143ad2e15494d7091b3c55",
"ab0a79a156d9ac237efca9d1c91d24cdb65fe8ab7ae09c4c3fa619507a6f768b",
"b336526087302099b4cef0cd83ec2e1fb9238d59d433035c8ad6fcb6b119a239",
"113660f6820aa1505046e743926bd418c12... | 1.25 |
pubchem:987 | CCCCC=CC=CCC=O | 7974966fe61bf3c73a274c036c8e1bf4b4d221788bf721f84e03c779a6272ce2 | [
"CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1",
"C=CC#N",
"CC(C)CC(C)N",
"COc1ccc(C)cc1N",
"Nc1cc(Cl)c(N)c(Cl)c1",
"BrCCc1ccccc1",
"CCOP(=O)(OCC)OCC"
] | [
"98dbfab26124406f697f796ac9ca5a9cd6c4d2f10bd6d51d35ab796683aa8262",
"656b0c52e9f8a3f588907629edcab7822c79d46fe90fa04bf6dcc420417b2366",
"394c7997eb1416999cf8568d3f54ac94fc3f64c76750adec8b4288d06a3d03ec",
"5f0db5bb9682ae582b2f6c468cb4e4389017a79fa1a20301daa34f10a3daa736",
"8bd0e966f69e7a1b9eddfb16b449a535a76... | 1.25 |
pubchem:989 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"Cc1ccccc1C#N",
"Clc1cccc(Cl)c1Cl",
"ICCc1ccccc1",
"CC=C(Cl)Cl",
"CCOc1cccc(N)c1",
"COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O",
"C=Cc1ccc(C=C)cc1"
] | [
"eee8904973f9a605e4c7dd8aeff4164e8a560d2d66e0be3327dc3043024e7797",
"73e56c0617bafba112b58563bc9941970aee92749b963e15a7f7fcd2a6e281b7",
"411727fab1a1f4fc9cba780fe78a3535dd9176df7f42c6b78526cc8c2af59c8b",
"cb705f74200e48ba490b2f8b5ac3a37f4fdd37a3fb3e8928160d903952d08036",
"663b9dcdcd49cdf9f928a33b979e30b2b56... | 1.300001 |
pubchem:989 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"CC(=O)Nc1ccc(N)cc1",
"COc1ccc(N)c(OC)c1",
"CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC",
"O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl",
"c1ccc2scnc2c1",
"c1ccccc1"
] | [
"410ccfc76f20b2dc47f078ed4e1dbe95b894527f8941c4a86836d81c4b86a855",
"421b7b1fd88b1a0a97f67aa6b0f64d058aa39daaeb02d447b3516f2d432583cd",
"ac65be04a36a64801e6fbc516680dea0412309ad1723fd669bb999a868c63012",
"a3f828c8c1022f3b180aa2a48b2d1185663c7d139d98d6c4ac214a6c4d9e8658",
"71f8382b3a2e80afb523dc1fd5084e708a5... | 1.300001 |
pubchem:989 | 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=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"CC(=O)Nc1ccc(N)cc1",
"COc1ccc(N)c(OC)c1",
"CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC",
"O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl",
"c1ccc2scnc2c1",
"c1ccccc1"
] | [
"410ccfc76f20b2dc47f078ed4e1dbe95b894527f8941c4a86836d81c4b86a855",
"421b7b1fd88b1a0a97f67aa6b0f64d058aa39daaeb02d447b3516f2d432583cd",
"ac65be04a36a64801e6fbc516680dea0412309ad1723fd669bb999a868c63012",
"a3f828c8c1022f3b180aa2a48b2d1185663c7d139d98d6c4ac214a6c4d9e8658",
"71f8382b3a2e80afb523dc1fd5084e708a5... | 1.293333 |
pubchem:989 | 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 | [
"COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1",
"O=[N+]([O-])c1cccc2ccccc12",
"Cc1ccc(O)c(N)c1",
"CC(=O)C(C)=O",
"CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1",
"Nc1ccc(O)c([N+](=O)[O-])c1",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC"
] | [
"9ad4ef78c493cff985b20bb695f3bea9a4e5413173fe7b817e6eae130b9d49f2",
"4f5de104cbabf11f3405434f5a8d1b90dab297ca60d9a19bab88467449bdd81e",
"30a5effe60ccb7cf382d972a3f362bf41b2626426ef9a7b380f8138accd35252",
"5a3f30e5695955af2ca159f73ed43839ac5e5a0b74f646a0cfac60025e1ba597",
"08312ff41db90d3692760be55252c280469... | 1.293333 |
pubchem:989 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1",
"O=[N+]([O-])c1cccc2ccccc12",
"Cc1ccc(O)c(N)c1",
"CC(=O)C(C)=O",
"CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1",
"Nc1ccc(O)c([N+](=O)[O-])c1",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC"
] | [
"9ad4ef78c493cff985b20bb695f3bea9a4e5413173fe7b817e6eae130b9d49f2",
"4f5de104cbabf11f3405434f5a8d1b90dab297ca60d9a19bab88467449bdd81e",
"30a5effe60ccb7cf382d972a3f362bf41b2626426ef9a7b380f8138accd35252",
"5a3f30e5695955af2ca159f73ed43839ac5e5a0b74f646a0cfac60025e1ba597",
"08312ff41db90d3692760be55252c280469... | 1.286667 |
pubchem:989 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]",
"COc1cc(-c2ccc(N)c(OC)c2)ccc1N",
"CC(=O)CCc1ccccc1",
"OC(CCl)CCl",
"CC(=O)OC(C)=O",
"O=C(O)c1cccc(Cl)c1",
"CN1[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12"
] | [
"74bd35809c023393212381198ef1531866d1ab59b7236777d43d18cb12587f63",
"be84e9d409557201db6d8e51779377fd7bc14abdaa316df09fd6af348cc36802",
"3d8ffda18fb0cf34c334d992156232d714b1cf3bd0a8abf0e0ff1f31988555cc",
"e482cb90b0b334c128c63ae3a9e582e2d5056a2ab1c2c312b858e4487e7b91ff",
"b497de807147abcc666016f730ea5a911a5... | 1.286667 |
pubchem:989 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]",
"COc1cc(-c2ccc(N)c(OC)c2)ccc1N",
"CC(=O)CCc1ccccc1",
"OC(CCl)CCl",
"CC(=O)OC(C)=O",
"O=C(O)c1cccc(Cl)c1",
"CN1[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12"
] | [
"74bd35809c023393212381198ef1531866d1ab59b7236777d43d18cb12587f63",
"be84e9d409557201db6d8e51779377fd7bc14abdaa316df09fd6af348cc36802",
"3d8ffda18fb0cf34c334d992156232d714b1cf3bd0a8abf0e0ff1f31988555cc",
"e482cb90b0b334c128c63ae3a9e582e2d5056a2ab1c2c312b858e4487e7b91ff",
"b497de807147abcc666016f730ea5a911a5... | 1.286667 |
pubchem:989 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"Cc1cccc(C#N)c1",
"Nc1cccc2c(N)cccc12",
"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)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO",
"CC(C)(COCC1CO1)CO... | [
"bd37287ed1561ae61f0137c9ac42aa4ca8eb4fee12a8480f020d7c07a3070e73",
"2d1526facc27ee524e66cfd74ac8dc0d397ae66154b33c42cb0ddee340b2de0b",
"9cb41f926a4386d7c0e23599753e6edc60802be1dcf577db9b32cbb20691db1d",
"12803f2d156e7624524033d29b50656e8db2db497175525e2fb09628e6a046e1",
"f6efc1f8e3b49aa5b4518d8277921edf900... | 1.286667 |
pubchem:989 | CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O | f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9 | [
"Cc1cccc(C#N)c1",
"Nc1cccc2c(N)cccc12",
"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)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO",
"CC(C)(COCC1CO1)CO... | [
"bd37287ed1561ae61f0137c9ac42aa4ca8eb4fee12a8480f020d7c07a3070e73",
"2d1526facc27ee524e66cfd74ac8dc0d397ae66154b33c42cb0ddee340b2de0b",
"9cb41f926a4386d7c0e23599753e6edc60802be1dcf577db9b32cbb20691db1d",
"12803f2d156e7624524033d29b50656e8db2db497175525e2fb09628e6a046e1",
"f6efc1f8e3b49aa5b4518d8277921edf900... | 1.283333 |
pubchem:989 | CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O | f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9 | [
"CCC(C)(C)C",
"Cc1cc(C(=O)O)ccc1[N+](=O)[O-]",
"Nc1ccccc1S(=O)(=O)O",
"CN=C(NC#N)NCCSCc1[nH]cnc1C",
"CCCCN(CCO)CCCC",
"Clc1cc(Cl)c(Cl)c(Cl)c1",
"O=[N+]([O-])c1ccccc1-c1ccccc1"
] | [
"44d67c292655205428c9a2aa5b15f2cf0192f807a3e736d3190bf360964065de",
"784ad5a983625d8085f69f4a62dff4b7a47138b178b0da34c7412cd06c40e1de",
"bd40313b99a82edd1c0feff0b735b4735f747a1603c058c88df1d9dad780cb9a",
"c973887c5ef8bd857f32eb044adeeee6c985fa01c5f5658e57a821f21183a446",
"d011924504f7f0d96357bdd65510f34a8c1... | 1.283333 |
pubchem:989 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"CCC(C)(C)C",
"Cc1cc(C(=O)O)ccc1[N+](=O)[O-]",
"Nc1ccccc1S(=O)(=O)O",
"CN=C(NC#N)NCCSCc1[nH]cnc1C",
"CCCCN(CCO)CCCC",
"Clc1cc(Cl)c(Cl)c(Cl)c1",
"O=[N+]([O-])c1ccccc1-c1ccccc1"
] | [
"44d67c292655205428c9a2aa5b15f2cf0192f807a3e736d3190bf360964065de",
"784ad5a983625d8085f69f4a62dff4b7a47138b178b0da34c7412cd06c40e1de",
"bd40313b99a82edd1c0feff0b735b4735f747a1603c058c88df1d9dad780cb9a",
"c973887c5ef8bd857f32eb044adeeee6c985fa01c5f5658e57a821f21183a446",
"d011924504f7f0d96357bdd65510f34a8c1... | 1.28 |
pubchem:989 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"Cc1c(N)cccc1[N+](=O)[O-]",
"Nc1ccc(C(=O)O)cc1",
"CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1",
"CCN(CC)c1cccc(O)c1",
"Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1",
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1"
] | [
"c4067126deb7ff4c9ef75e63ac65021ad4a98ffd559c466dbc5d1c2773f15e72",
"8729a1ec63890e92fb74c1345324fdfca4db2658b26cae6272937e0f6e48e3e0",
"a4e47a389b288e9b34618fc40b269acb5431e7d2edac96e9c709f2fa1190b24a",
"2566612834e3392f04bacd8c9f160d382f062101d4549b30bf3c424c92bb47d9",
"65fc41d07642e3341d16741354a6e7fae1c... | 1.28 |
pubchem:989 | CN(C)c1ccc(N=O)cc1 | 9b872a79fad4eab7c78f4535051fe00a3c5832e19bcf0e810523b3ce35b5380d | [
"Cc1c(N)cccc1[N+](=O)[O-]",
"Nc1ccc(C(=O)O)cc1",
"CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1",
"CCN(CC)c1cccc(O)c1",
"Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1",
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1"
] | [
"c4067126deb7ff4c9ef75e63ac65021ad4a98ffd559c466dbc5d1c2773f15e72",
"8729a1ec63890e92fb74c1345324fdfca4db2658b26cae6272937e0f6e48e3e0",
"a4e47a389b288e9b34618fc40b269acb5431e7d2edac96e9c709f2fa1190b24a",
"2566612834e3392f04bacd8c9f160d382f062101d4549b30bf3c424c92bb47d9",
"65fc41d07642e3341d16741354a6e7fae1c... | 1.27 |
pubchem:989 | CN(C)c1ccc(N=O)cc1 | 9b872a79fad4eab7c78f4535051fe00a3c5832e19bcf0e810523b3ce35b5380d | [
"ClC(Cl)(Cl)C(Cl)(Cl)Cl",
"CC(C)N(C)C",
"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC",
"C=CC=O",
"COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1",
"Cc1ccc2cccnc2c1",
"COc1cc(OC)c(OC)cc1C=O"
] | [
"58d068a231d060087e3996e31e4e44140dae7b09f5559f7b4578f64744e932ac",
"3a9ba55e420e7f30baf1a837e3655ccfff0d73e04ad3dfc8c63d73dc9ecfd860",
"dedac7de255bd7f24d3a2cffb73cf0fb2c6866599772502c6e4f529bfb91add8",
"48017807e0fb4f0d3a3e4fc266f1fc3f16abbbe6ce3be516afcfa4406080e41b",
"ccd82f2763f2a9d31faf1cc3a69ed6a08fd... | 1.27 |
pubchem:989 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"ClC(Cl)(Cl)C(Cl)(Cl)Cl",
"CC(C)N(C)C",
"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC",
"C=CC=O",
"COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1",
"Cc1ccc2cccnc2c1",
"COc1cc(OC)c(OC)cc1C=O"
] | [
"58d068a231d060087e3996e31e4e44140dae7b09f5559f7b4578f64744e932ac",
"3a9ba55e420e7f30baf1a837e3655ccfff0d73e04ad3dfc8c63d73dc9ecfd860",
"dedac7de255bd7f24d3a2cffb73cf0fb2c6866599772502c6e4f529bfb91add8",
"48017807e0fb4f0d3a3e4fc266f1fc3f16abbbe6ce3be516afcfa4406080e41b",
"ccd82f2763f2a9d31faf1cc3a69ed6a08fd... | 1.27 |
pubchem:989 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"C1CCC(NC2CCCCC2)CC1",
"COc1c2ccoc2cc2oc(=O)ccc12",
"O=P1(N(CCCl)CCCl)NCCCO1",
"NC(=O)c1ccccc1",
"COC(=O)c1ccccc1O",
"Cc1cccc(C(=O)O)c1",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1"
] | [
"a9ce389b4f23847291c44fe95fcbff2d056884e5abecc240e89d4d5eb61155ce",
"8668dff2dd77aa2f15fd17acadff4e49e2ef8a197f17b9f9b199951e608f1c44",
"c1febe65424a8d1edd070ac1a407cdebe02c694d8194b2a8983809388fc2ea9f",
"938a783c4e867ddf7fcd0341a56a9792e1a4e27acd23686df1a448dc0aaf1087",
"ba32f470de57593d6beb558663bd415dac1... | 1.27 |
pubchem:989 | Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2 | 45488c918a9af7e4ccd0b856ba99150026ebf3c826f0e88e2754eb9d21ad564d | [
"C1CCC(NC2CCCCC2)CC1",
"COc1c2ccoc2cc2oc(=O)ccc12",
"O=P1(N(CCCl)CCCl)NCCCO1",
"NC(=O)c1ccccc1",
"COC(=O)c1ccccc1O",
"Cc1cccc(C(=O)O)c1",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1"
] | [
"a9ce389b4f23847291c44fe95fcbff2d056884e5abecc240e89d4d5eb61155ce",
"8668dff2dd77aa2f15fd17acadff4e49e2ef8a197f17b9f9b199951e608f1c44",
"c1febe65424a8d1edd070ac1a407cdebe02c694d8194b2a8983809388fc2ea9f",
"938a783c4e867ddf7fcd0341a56a9792e1a4e27acd23686df1a448dc0aaf1087",
"ba32f470de57593d6beb558663bd415dac1... | 1.263333 |
pubchem:989 | Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2 | 45488c918a9af7e4ccd0b856ba99150026ebf3c826f0e88e2754eb9d21ad564d | [
"CCC(O)C(C)(C)C",
"Nc1cc(Cl)cc(C(=O)O)c1Cl",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"O=C(O)C(Br)Br",
"NCCN",
"c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12",
"CCOc1ccc(NC(C)=O)cc1N"
] | [
"3f0740493ae314ea8505e72d174271b88a1ba16291107aded82846936f51a91c",
"c6b581b477de2a586de5df90b554c7a9149741a21f52eae26911b00b5161ffb8",
"274711b114d6c63d34bde87ff1c964d42ebbb0f3656e34efc28e3ad08661c032",
"fa39d7c0aafb64fa98c525c911ba9e73baaa86a1577f4c3c64b86aa3e97f6e4f",
"dcc73bf631f9be42113cee3ffcf0bb8889c... | 1.263333 |
pubchem:989 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"CCC(O)C(C)(C)C",
"Nc1cc(Cl)cc(C(=O)O)c1Cl",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"O=C(O)C(Br)Br",
"NCCN",
"c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12",
"CCOc1ccc(NC(C)=O)cc1N"
] | [
"3f0740493ae314ea8505e72d174271b88a1ba16291107aded82846936f51a91c",
"c6b581b477de2a586de5df90b554c7a9149741a21f52eae26911b00b5161ffb8",
"274711b114d6c63d34bde87ff1c964d42ebbb0f3656e34efc28e3ad08661c032",
"fa39d7c0aafb64fa98c525c911ba9e73baaa86a1577f4c3c64b86aa3e97f6e4f",
"dcc73bf631f9be42113cee3ffcf0bb8889c... | 1.263333 |
pubchem:989 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"Brc1ccccc1",
"BrCc1ccccc1",
"O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O",
"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
"Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1",
"O=[N+]([O-])c1c2ccccc2cc2ccccc12",
"CC(C)(Cl)Cl"
] | [
"e16cf00bdc42a0765416175bc6fe2aa4e7330eabd1ae31f2115c15442d407b52",
"ab5754b604fa41107d91a7a64abe320603eef637339ff2f0a659f88c5a99fd39",
"2facf54b6c6c78abc0812a0abcd8ea2dd37dbf5a2516e5cd17d70ed5997c5a30",
"8b6a078c20df8c97eaeb581b4c52931eb6e1c86d71f32c0714da3023da02626d",
"47d1046846e9a8563cf169be5e3aae5c879... | 1.263333 |
pubchem:989 | C[Hg]Cl | b97e715af1205e7384c5761edead78ac42d6330832f3f17056ba9ca4604ab181 | [
"Brc1ccccc1",
"BrCc1ccccc1",
"O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O",
"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
"Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1",
"O=[N+]([O-])c1c2ccccc2cc2ccccc12",
"CC(C)(Cl)Cl"
] | [
"e16cf00bdc42a0765416175bc6fe2aa4e7330eabd1ae31f2115c15442d407b52",
"ab5754b604fa41107d91a7a64abe320603eef637339ff2f0a659f88c5a99fd39",
"2facf54b6c6c78abc0812a0abcd8ea2dd37dbf5a2516e5cd17d70ed5997c5a30",
"8b6a078c20df8c97eaeb581b4c52931eb6e1c86d71f32c0714da3023da02626d",
"47d1046846e9a8563cf169be5e3aae5c879... | 1.26 |
pubchem:989 | C[Hg]Cl | b97e715af1205e7384c5761edead78ac42d6330832f3f17056ba9ca4604ab181 | [
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1",
"C=C(C)C(=O)OCC(C)O",
"Cc1ccc(N(C)C)cc1",
"ClC(Cl)(Cl)c1ccccc1",
"c1ccc(Nc2cccc3ccccc23)cc1",
"CCOc1ccccc1C(N)=O",
"O=c1[nH]cc(F)c(=O)[nH]1"
] | [
"7019b8aff516070a670baa75fb155c38bf522965982e77e8d67409149e264f7a",
"907a5d699de7ec0cb919238efbfb22d2c8898f8a553cb7ba784f74d6865ce64d",
"904a7fb4e0dd31cc5c28af6dccf113c8a16184f0bcb1e267272c3239601ba0a7",
"c1207e83adc97ce12fd09af785c21fc39b9a02fd3bab0cec5364bdf09530ed21",
"69161726cd674c59a9243d97b72b2e00635... | 1.26 |
pubchem:989 | O=Nc1ccc(Nc2ccccc2)cc1 | 99a00c6e2fba83ca4c1e1882fb4a51a535c63556bdbd86cac57b33fe583c5f4b | [
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1",
"C=C(C)C(=O)OCC(C)O",
"Cc1ccc(N(C)C)cc1",
"ClC(Cl)(Cl)c1ccccc1",
"c1ccc(Nc2cccc3ccccc23)cc1",
"CCOc1ccccc1C(N)=O",
"O=c1[nH]cc(F)c(=O)[nH]1"
] | [
"7019b8aff516070a670baa75fb155c38bf522965982e77e8d67409149e264f7a",
"907a5d699de7ec0cb919238efbfb22d2c8898f8a553cb7ba784f74d6865ce64d",
"904a7fb4e0dd31cc5c28af6dccf113c8a16184f0bcb1e267272c3239601ba0a7",
"c1207e83adc97ce12fd09af785c21fc39b9a02fd3bab0cec5364bdf09530ed21",
"69161726cd674c59a9243d97b72b2e00635... | 1.256667 |
pubchem:989 | O=Nc1ccc(Nc2ccccc2)cc1 | 99a00c6e2fba83ca4c1e1882fb4a51a535c63556bdbd86cac57b33fe583c5f4b | [
"OC/C(Br)=C(\\Br)CO",
"O=C(Cl)c1ccccc1[N+](=O)[O-]",
"O=C(O)c1ccc(O)cc1O",
"Cc1ccc2ccccc2c1[N+](=O)[O-]",
"O=[N+]([O-])c1cccc(C(F)(F)F)c1",
"CCNS(=O)(=O)c1ccc(C)cc1",
"CCCCOC(C)=O"
] | [
"c18c3100e87bf165fb4fe326d6ca4ba7861291a019e3e13df318619e54616593",
"2370db913b18aa019c6768541a7e502372cfcec2c1b2b67d8e17ee598723baf6",
"10fa9f467d7eaad80827f2123d203350d7b28d5500342ebbf50ffa3fa44da128",
"564c8f40df7b251451bb32864ec07535a668eac98af357ac82a7bf0cde31bf31",
"e147721d324fde17e914143394047303579... | 1.256667 |
pubchem:989 | O=C(CCl)c1ccc(Cl)cc1Cl | a6773e0a63bff945fb02be14ea2d44ec4d2cb89ba7244ead1a2917393441d7d7 | [
"OC/C(Br)=C(\\Br)CO",
"O=C(Cl)c1ccccc1[N+](=O)[O-]",
"O=C(O)c1ccc(O)cc1O",
"Cc1ccc2ccccc2c1[N+](=O)[O-]",
"O=[N+]([O-])c1cccc(C(F)(F)F)c1",
"CCNS(=O)(=O)c1ccc(C)cc1",
"CCCCOC(C)=O"
] | [
"c18c3100e87bf165fb4fe326d6ca4ba7861291a019e3e13df318619e54616593",
"2370db913b18aa019c6768541a7e502372cfcec2c1b2b67d8e17ee598723baf6",
"10fa9f467d7eaad80827f2123d203350d7b28d5500342ebbf50ffa3fa44da128",
"564c8f40df7b251451bb32864ec07535a668eac98af357ac82a7bf0cde31bf31",
"e147721d324fde17e914143394047303579... | 1.256667 |
pubchem:989 | O=C(CCl)c1ccc(Cl)cc1Cl | a6773e0a63bff945fb02be14ea2d44ec4d2cb89ba7244ead1a2917393441d7d7 | [
"ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
"CCCCO",
"Oc1cc(Cl)c(Cl)c(Cl)c1Cl",
"Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1",
"Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1",
"CC=CC=CC(=O)O",
"Nc1cc(Cl)c(N)c(Cl)c1"
] | [
"2df6c58e4dedfdcd4a96822eccdf9f46200a40605d270eaa02ea8557587e32ef",
"581b7efd3dcd0e0841ee9123d5670ddc43ef0e9a885955f904baafc5653a3e40",
"18dfbeebe58608aca38126a4158336ed2d0ff93f10f1866247478ba86e0567a5",
"8195adbed7c713ebdf1fbf7a07b335523b16747bed24599078eca9b1736ca785",
"4b2ffeaa43dc1d8eeea8f3e40c503c9bcb5... | 1.256667 |
pubchem:989 | C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C | 43bc5da5610b7bc9d6fb3d95827c84adc27ecd8669dfc7de5d1e3a79bea7f757 | [
"ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
"CCCCO",
"Oc1cc(Cl)c(Cl)c(Cl)c1Cl",
"Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1",
"Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1",
"CC=CC=CC(=O)O",
"Nc1cc(Cl)c(N)c(Cl)c1"
] | [
"2df6c58e4dedfdcd4a96822eccdf9f46200a40605d270eaa02ea8557587e32ef",
"581b7efd3dcd0e0841ee9123d5670ddc43ef0e9a885955f904baafc5653a3e40",
"18dfbeebe58608aca38126a4158336ed2d0ff93f10f1866247478ba86e0567a5",
"8195adbed7c713ebdf1fbf7a07b335523b16747bed24599078eca9b1736ca785",
"4b2ffeaa43dc1d8eeea8f3e40c503c9bcb5... | 1.256667 |
pubchem:989 | C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C | 43bc5da5610b7bc9d6fb3d95827c84adc27ecd8669dfc7de5d1e3a79bea7f757 | [
"CCCCCCCCOc1ccc(C(=O)O)cc1",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
"CCOc1ccc2nc(N)sc2c1",
"Oc1cc(Cl)c(Cl)cc1Cl",
"O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21",
"c1ccc2c(c1)[nH]c1ccccc12",
"C=CCc1ccc2c(c1)OCO2"
] | [
"2cb8b0540d8b573e63bcd6c0726954a3d52f48c3b6a96da41df1c2c4c1ad294c",
"43037b739b5cfa37ef41576c532ab39a634e960cc7b57870bc991385ed26e511",
"49dd6ecd65687a053bae32a747c113cf5ee404d15de0db0b18247b3d159fcd2a",
"c2d9e360545b7b0fd9826f3ce30a6b9efab325d3511c11a028f2021aaab0fa4d",
"194c5eac8e6d2ccf8cf0def3d35a66b44ed... | 1.256667 |
pubchem:989 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 286e7f5a3b95a2ac95e9f54e0d72c9fe3b686c40a07fd03bcc8a7a5b0ec18fb7 | [
"CCCCCCCCOc1ccc(C(=O)O)cc1",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
"CCOc1ccc2nc(N)sc2c1",
"Oc1cc(Cl)c(Cl)cc1Cl",
"O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21",
"c1ccc2c(c1)[nH]c1ccccc12",
"C=CCc1ccc2c(c1)OCO2"
] | [
"2cb8b0540d8b573e63bcd6c0726954a3d52f48c3b6a96da41df1c2c4c1ad294c",
"43037b739b5cfa37ef41576c532ab39a634e960cc7b57870bc991385ed26e511",
"49dd6ecd65687a053bae32a747c113cf5ee404d15de0db0b18247b3d159fcd2a",
"c2d9e360545b7b0fd9826f3ce30a6b9efab325d3511c11a028f2021aaab0fa4d",
"194c5eac8e6d2ccf8cf0def3d35a66b44ed... | 1.253333 |
pubchem:989 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 286e7f5a3b95a2ac95e9f54e0d72c9fe3b686c40a07fd03bcc8a7a5b0ec18fb7 | [
"OC1CCCCC1",
"N#CC(O)c1ccccc1",
"COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1",
"Nc1cccc([N+](=O)[O-])c1",
"ClC/C=C/CCl",
"C=C(C#N)C(=O)OCC",
"Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N"
] | [
"e36b66a9146ed31803d5e93963c648e31d0f8767c42a5af0cfdeca7d124ce29d",
"1af753043374d08faf30a9756e9b2233fc7de4f43943b094ebf7041f5da8345f",
"9c529de7d8a3579ca80d4ae9f14ccff0f7f1518537a4d15d91de4cbcdd57bbd2",
"6d8a052298898b593cb24142f91ff9c05692aef23f91e266c0a0b3547188b3e7",
"809ce6115535b51e6d04904cde789f47652... | 1.253333 |
pubchem:989 | CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 | 038af1e376e4d8ba5b950a9895707ee74afede794f58bba8f079cee71e653fcf | [
"OC1CCCCC1",
"N#CC(O)c1ccccc1",
"COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1",
"Nc1cccc([N+](=O)[O-])c1",
"ClC/C=C/CCl",
"C=C(C#N)C(=O)OCC",
"Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N"
] | [
"e36b66a9146ed31803d5e93963c648e31d0f8767c42a5af0cfdeca7d124ce29d",
"1af753043374d08faf30a9756e9b2233fc7de4f43943b094ebf7041f5da8345f",
"9c529de7d8a3579ca80d4ae9f14ccff0f7f1518537a4d15d91de4cbcdd57bbd2",
"6d8a052298898b593cb24142f91ff9c05692aef23f91e266c0a0b3547188b3e7",
"809ce6115535b51e6d04904cde789f47652... | 1.253333 |
pubchem:989 | CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 | 038af1e376e4d8ba5b950a9895707ee74afede794f58bba8f079cee71e653fcf | [
"Nc1c(Cl)cc([N+](=O)[O-])cc1Cl",
"CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC",
"CCN(CC)c1ccccc1",
"O=C(Cl)c1c(Cl)cccc1Cl",
"O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O",
"CC(Cl)CCl",
"Oc1c(Cl)ccc(Cl)c1Cl"
] | [
"e9e216a04317b8eb080f88214fb7142e7e27c7a90e22506485334c82b18a0f1e",
"8fbf0cfb4a43675630f798133bb46ea8a8081d10ccdc124647708fb9de835a20",
"10256aa25d0d767ca7422627b9413e641ee0c89d3a8f4e81bbd54bfd7eeb6448",
"65754c3f9abea802cccfdc91f1e9010df5306b5d86f9621977af99cd3b03eba3",
"ea30603c8314a34e10458abed71fd931e4e... | 1.253333 |
pubchem:989 | CNc1ccc(O)cc1 | 508641f26506c3232faa10f0f8ffd9b1ded51497b61256f7ac382f9c27c92b4f | [
"Nc1c(Cl)cc([N+](=O)[O-])cc1Cl",
"CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC",
"CCN(CC)c1ccccc1",
"O=C(Cl)c1c(Cl)cccc1Cl",
"O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O",
"CC(Cl)CCl",
"Oc1c(Cl)ccc(Cl)c1Cl"
] | [
"e9e216a04317b8eb080f88214fb7142e7e27c7a90e22506485334c82b18a0f1e",
"8fbf0cfb4a43675630f798133bb46ea8a8081d10ccdc124647708fb9de835a20",
"10256aa25d0d767ca7422627b9413e641ee0c89d3a8f4e81bbd54bfd7eeb6448",
"65754c3f9abea802cccfdc91f1e9010df5306b5d86f9621977af99cd3b03eba3",
"ea30603c8314a34e10458abed71fd931e4e... | 1.253333 |
pubchem:989 | CNc1ccc(O)cc1 | 508641f26506c3232faa10f0f8ffd9b1ded51497b61256f7ac382f9c27c92b4f | [
"CC1C(=O)C[C@]2(C(C)C)C[C@H]12",
"O=[N+]([O-])c1cccc(Cl)c1Cl",
"O=C(C=Cc1ccc(O)c(O)c1)OC1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O",
"Clc1ccccc1",
"Nc1cccc(Cl)c1",
"NCCNc1cccc2ccccc12",
"Nc1cc(Cl)ccc1Cl"
] | [
"175ff0783fdeb8118c41de6a905618dd8bda476386acd056df177e980549ad2b",
"d834484f4933d58e8f92a50f6aeacb450f19ec2b9ed9d0f2754b471abca5b322",
"181a88893b29a4c1631f681de5d75b7a9c4aeecf0eca34b40526610cabea44fc",
"48220ac360214204c95074690c593650c1e889f551ec7b9bd17a27676259e45d",
"ab0a79a156d9ac237efca9d1c91d24cdb65... | 1.253333 |
pubchem:989 | CCC(C)Nc1ccc(NC(C)CC)cc1 | 5fa6d750d3b17f2a0e53e5d260b9c3640aec07fdb11ea3c99876e34d63b30814 | [
"CC1C(=O)C[C@]2(C(C)C)C[C@H]12",
"O=[N+]([O-])c1cccc(Cl)c1Cl",
"O=C(C=Cc1ccc(O)c(O)c1)OC1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O",
"Clc1ccccc1",
"Nc1cccc(Cl)c1",
"NCCNc1cccc2ccccc12",
"Nc1cc(Cl)ccc1Cl"
] | [
"175ff0783fdeb8118c41de6a905618dd8bda476386acd056df177e980549ad2b",
"d834484f4933d58e8f92a50f6aeacb450f19ec2b9ed9d0f2754b471abca5b322",
"181a88893b29a4c1631f681de5d75b7a9c4aeecf0eca34b40526610cabea44fc",
"48220ac360214204c95074690c593650c1e889f551ec7b9bd17a27676259e45d",
"ab0a79a156d9ac237efca9d1c91d24cdb65... | 1.253333 |
pubchem:989 | CCC(C)Nc1ccc(NC(C)CC)cc1 | 5fa6d750d3b17f2a0e53e5d260b9c3640aec07fdb11ea3c99876e34d63b30814 | [
"CCCC(CCC)C(=O)O",
"CC(C)Nc1ccccc1",
"CC(=O)OC/C=C(\\C)CCC=C(C)C",
"COc1ccc(C=O)cc1",
"Cc1cccc(C)c1[N+](=O)[O-]",
"O=C(O)CCCCC(=O)O",
"Oc1cc(Cl)cc(Cl)c1Cl"
] | [
"d104b6fa2b82b460575abb566f110a7db490591183fcd7e1724c919c37b7c321",
"1d5c523ea0eb0b38db98070c7d8360c5eb2f92164f9ee5a840712068dac97461",
"7bb6d3a246e43c5aaca8c9c3efcc62602f00a02f135172827356a9e0a7caa9de",
"a62f868f402662a1cc4e23ebe1743f40974cb7d0fc1a925799af54e238d65435",
"5327941d124868d7496602d358dfa38c44d... | 1.253333 |
pubchem:989 | N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1 | b880a19706d9c37769ba9d465ad2b65823415d04168340ced6fddefc08b6409b | [
"CCCC(CCC)C(=O)O",
"CC(C)Nc1ccccc1",
"CC(=O)OC/C=C(\\C)CCC=C(C)C",
"COc1ccc(C=O)cc1",
"Cc1cccc(C)c1[N+](=O)[O-]",
"O=C(O)CCCCC(=O)O",
"Oc1cc(Cl)cc(Cl)c1Cl"
] | [
"d104b6fa2b82b460575abb566f110a7db490591183fcd7e1724c919c37b7c321",
"1d5c523ea0eb0b38db98070c7d8360c5eb2f92164f9ee5a840712068dac97461",
"7bb6d3a246e43c5aaca8c9c3efcc62602f00a02f135172827356a9e0a7caa9de",
"a62f868f402662a1cc4e23ebe1743f40974cb7d0fc1a925799af54e238d65435",
"5327941d124868d7496602d358dfa38c44d... | 1.253333 |
pubchem:989 | N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1 | b880a19706d9c37769ba9d465ad2b65823415d04168340ced6fddefc08b6409b | [
"Cc1cc(C)cc(O)c1",
"CCNc1ccccc1",
"CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(Cl)=C4CC(=O)C5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C",
"CCC(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21",
"ClCc1ccccn1",
"CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2",
"CC1CCCO1"
] | [
"e14d4fb4919ad1e985870753a8a6af579d79b469c14af9e7a468278537bb3082",
"db290bca77593690fc9e0bbbe92b5e250677b5a9e144f27cde368713ea8d8591",
"f8d14aac8d3b8a85a4a47b64728f6d2e888f2a476c93b413eb9d08f70023c2ad",
"e916c5b5ea12521a76aff831b2e09cd13f684303270db6b5e83d68661fa533fc",
"2ed0613bc13b41bbf77c3ec45843ae19737... | 1.253333 |
pubchem:989 | CC(=O)Nc1ccc(C(=O)CCl)cc1 | 57d4eca68335e7fe2aec710c87bc7f1f0e9c32bbae91ad3d1e28ba01249644da | [
"Cc1cc(C)cc(O)c1",
"CCNc1ccccc1",
"CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(Cl)=C4CC(=O)C5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C",
"CCC(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21",
"ClCc1ccccn1",
"CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2",
"CC1CCCO1"
] | [
"e14d4fb4919ad1e985870753a8a6af579d79b469c14af9e7a468278537bb3082",
"db290bca77593690fc9e0bbbe92b5e250677b5a9e144f27cde368713ea8d8591",
"f8d14aac8d3b8a85a4a47b64728f6d2e888f2a476c93b413eb9d08f70023c2ad",
"e916c5b5ea12521a76aff831b2e09cd13f684303270db6b5e83d68661fa533fc",
"2ed0613bc13b41bbf77c3ec45843ae19737... | 1.253333 |
pubchem:989 | CC(=O)Nc1ccc(C(=O)CCl)cc1 | 57d4eca68335e7fe2aec710c87bc7f1f0e9c32bbae91ad3d1e28ba01249644da | [
"O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl",
"CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1",
"CC1CC(=O)O1",
"Cc1c(N)cccc1Cl",
"C=CCc1cc(OC)c2c(c1)OCO2",
"NNC(N)=O",
"Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1"
] | [
"0b63b355645415f853cafe2b18f44aef6959a62d4ae502fc9665adff02000eec",
"8d90ea19ad50e57bb3c52971d87fe1518dbc42084908633b892a5fc37d6ea8ce",
"ae64ef76dffd48a0f455cb9e22c54e8b1a2a89de7feff2f9504845e9c0a4ed70",
"798b20291f0bcaa5b2fa6319566bab1d3b8a68bb0a4d5dff71c4c5e7691e7131",
"bfd4b7b4ff064cf1546d358a948f2fca8d0... | 1.253333 |
pubchem:989 | N#CSCSC#N | 39d09e64e0ce65af0947c9f6aca43d6cbd35325a746d423ff8fbee2ab1816338 | [
"O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl",
"CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1",
"CC1CC(=O)O1",
"Cc1c(N)cccc1Cl",
"C=CCc1cc(OC)c2c(c1)OCO2",
"NNC(N)=O",
"Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1"
] | [
"0b63b355645415f853cafe2b18f44aef6959a62d4ae502fc9665adff02000eec",
"8d90ea19ad50e57bb3c52971d87fe1518dbc42084908633b892a5fc37d6ea8ce",
"ae64ef76dffd48a0f455cb9e22c54e8b1a2a89de7feff2f9504845e9c0a4ed70",
"798b20291f0bcaa5b2fa6319566bab1d3b8a68bb0a4d5dff71c4c5e7691e7131",
"bfd4b7b4ff064cf1546d358a948f2fca8d0... | 1.253333 |
pubchem:989 | N#CSCSC#N | 39d09e64e0ce65af0947c9f6aca43d6cbd35325a746d423ff8fbee2ab1816338 | [
"CN(C)CCCCl",
"O=C=NC1CCCCC1",
"CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]",
"CCCCCCCC/C=C\\CCCCCCCC(=O)N(CCO)CCO",
"C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"CC1(N)CCC(C(C)(C)N)CC1",
"CCN(N=O)C(N)=O"
] | [
"16d75f66e86c44813c099f8c8ae088fb4cbe0868e71f0894f47934aaa56dee21",
"46ecd155dfec7c0e3c03b9c973609765e7e261a42a7f594842581df138053270",
"1884087bae62de2d07466c0d7769464cac8aed3515dd81ed8982e7d27e90d558",
"beea7e37023706f11e2c473a1cfd268915034878306ba8ed229c8a3bf53cd4dd",
"a6f416239ef9e4987ba0b27a4ae8ac6fb0d... | 1.253333 |
pubchem:989 | COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O | 8f83e6613a402c27d0af1e5102961e6c7bf8a550c885a5e352a5792a6d3ce110 | [
"CN(C)CCCCl",
"O=C=NC1CCCCC1",
"CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]",
"CCCCCCCC/C=C\\CCCCCCCC(=O)N(CCO)CCO",
"C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
"CC1(N)CCC(C(C)(C)N)CC1",
"CCN(N=O)C(N)=O"
] | [
"16d75f66e86c44813c099f8c8ae088fb4cbe0868e71f0894f47934aaa56dee21",
"46ecd155dfec7c0e3c03b9c973609765e7e261a42a7f594842581df138053270",
"1884087bae62de2d07466c0d7769464cac8aed3515dd81ed8982e7d27e90d558",
"beea7e37023706f11e2c473a1cfd268915034878306ba8ed229c8a3bf53cd4dd",
"a6f416239ef9e4987ba0b27a4ae8ac6fb0d... | 1.25 |
pubchem:989 | COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O | 8f83e6613a402c27d0af1e5102961e6c7bf8a550c885a5e352a5792a6d3ce110 | [
"Cc1cccc(C)c1",
"OC[C@H](O)c1oc(O)c(O)c1O",
"CCCC[Sn](Cl)(Cl)Cl",
"CCCCCCN",
"CC1=C2[C@@H]([C@H](C)CC[C@H]2/C=C(\\C)C(=O)O)[C@H](O)C1",
"Nc1ccc(N)c(Cl)c1",
"CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl"
] | [
"f666b55c117f3166015743b5a43fe2a5a4454f6ff3cd92337839766291e8f8e1",
"f024b72dd7518ceced138b909be4b800ef8febdc7b19b72513c2b3451d600d01",
"92f746ec2fe6c529182774277601c29893fe6589c421819af6d8da2c28e2894f",
"6b862678279d7457bbc393761cc54b801c945b1a5350888084f55dbc22cba6e8",
"ba199de2ef211afbb8b82bd6a213ef192f7... | 1.25 |
pubchem:989 | CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC | b623ecbf41e2f72156badbd2036fcf0a8951653e02eca1fae3e46dc9b026561c | [
"Cc1cccc(C)c1",
"OC[C@H](O)c1oc(O)c(O)c1O",
"CCCC[Sn](Cl)(Cl)Cl",
"CCCCCCN",
"CC1=C2[C@@H]([C@H](C)CC[C@H]2/C=C(\\C)C(=O)O)[C@H](O)C1",
"Nc1ccc(N)c(Cl)c1",
"CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl"
] | [
"f666b55c117f3166015743b5a43fe2a5a4454f6ff3cd92337839766291e8f8e1",
"f024b72dd7518ceced138b909be4b800ef8febdc7b19b72513c2b3451d600d01",
"92f746ec2fe6c529182774277601c29893fe6589c421819af6d8da2c28e2894f",
"6b862678279d7457bbc393761cc54b801c945b1a5350888084f55dbc22cba6e8",
"ba199de2ef211afbb8b82bd6a213ef192f7... | 1.25 |
pubchem:989 | CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC | b623ecbf41e2f72156badbd2036fcf0a8951653e02eca1fae3e46dc9b026561c | [
"C=CCOC(=O)COCCC(C)C",
"C[C@@H]1CC2(OC[C@]3(C)O[C@H]23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12",
"CCCCCCCCO",
"N#CC1(O)CCCCC1",
"Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"ClC(Cl)C(Cl)Cl",
"CCCC=O"
] | [
"b15dcc9db4527031d3edef03d0b8cfbe4caeae6babc2e1c6cd5b6b66f2a86280",
"31e21c74936bde604a108a0d0a77e31f37d4d350539dc97303e93590606c79e7",
"6c1788a2fe69909d731da86835dcb6cc740baf2ee204716a37f8715c6380070c",
"c9679f05a71b9c081145095b1eedd8ca2fe863192e92e51042a59dbafa2c4e10",
"cecc746ec1917270b56a4e813b79eae12ff... | 1.25 |
pubchem:989 | O=C1OC(O)C(C(Cl)Cl)=C1Cl | 9452f16d32fc221ccb3b736db823ad18c9f818ae8f76a6110a6cd16f04d60a2d | [
"C=CCOC(=O)COCCC(C)C",
"C[C@@H]1CC2(OC[C@]3(C)O[C@H]23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12",
"CCCCCCCCO",
"N#CC1(O)CCCCC1",
"Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"ClC(Cl)C(Cl)Cl",
"CCCC=O"
] | [
"b15dcc9db4527031d3edef03d0b8cfbe4caeae6babc2e1c6cd5b6b66f2a86280",
"31e21c74936bde604a108a0d0a77e31f37d4d350539dc97303e93590606c79e7",
"6c1788a2fe69909d731da86835dcb6cc740baf2ee204716a37f8715c6380070c",
"c9679f05a71b9c081145095b1eedd8ca2fe863192e92e51042a59dbafa2c4e10",
"cecc746ec1917270b56a4e813b79eae12ff... | 1.25 |
pubchem:989 | O=C1OC(O)C(C(Cl)Cl)=C1Cl | 9452f16d32fc221ccb3b736db823ad18c9f818ae8f76a6110a6cd16f04d60a2d | [
"C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12",
"Nc1c2c(nc3ccccc13)CCCC2",
"c1ccc2sc(SSc3nc4ccccc4s3)nc2c1",
"O=NO",
"CC(C)=CCC/C(C)=C/C=O",
"Cc1ccc2c(C)cccc2c1",
"N#CCc1ccccc1[N+](=O)[O-]"
] | [
"9479a13449a2f324d9c05ac61e75ef2ba729b21c279ede700d51979225fa2faf",
"d4b9602f5a9d0c859d99f8eb9b483b44d3c412829c70df5f693908576fbdf002",
"4522579d8485e81561d50b649c21cd8e7b39a26068fc7a8701dd138ccacfea1b",
"b16587e1d1f0cec1fa2c993397ad8361170a7cb5984ca9cce684a7a849d1c311",
"2da89208d327328b3cccec272db716283bb... | 1.25 |
pubchem:989 | Cc1cc(Nc2ccc(O)cc2)ccc1N | 90b391a49934576d0ecb86c1cc979df216485ac83561e7e7f4f15c2167fa5c7e | [
"C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12",
"Nc1c2c(nc3ccccc13)CCCC2",
"c1ccc2sc(SSc3nc4ccccc4s3)nc2c1",
"O=NO",
"CC(C)=CCC/C(C)=C/C=O",
"Cc1ccc2c(C)cccc2c1",
"N#CCc1ccccc1[N+](=O)[O-]"
] | [
"9479a13449a2f324d9c05ac61e75ef2ba729b21c279ede700d51979225fa2faf",
"d4b9602f5a9d0c859d99f8eb9b483b44d3c412829c70df5f693908576fbdf002",
"4522579d8485e81561d50b649c21cd8e7b39a26068fc7a8701dd138ccacfea1b",
"b16587e1d1f0cec1fa2c993397ad8361170a7cb5984ca9cce684a7a849d1c311",
"2da89208d327328b3cccec272db716283bb... | 1.25 |
pubchem:989 | Cc1cc(Nc2ccc(O)cc2)ccc1N | 90b391a49934576d0ecb86c1cc979df216485ac83561e7e7f4f15c2167fa5c7e | [
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"O=Cc1ccc(CO)o1",
"CC(O)CO",
"CC(O)COC(C)(C)C",
"COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1",
"CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1",
"CCCCC(CC)CO"
] | [
"2f39aebbdaac795d3333bd26ad5c7544520c435e507ae7dbc4f897713317edec",
"96226ba065521a24fc6f4f9f93cfd579afe2560e74fc3d04bcc699df1be1192c",
"bb36e186d83e4160bad72083986b122c1e0f99a1679ce987569f31b91ee59be0",
"9e3fb4383c650d3bcb62d505e75f5509fdbddf169abc0f7bcc7f903b77b26c3a",
"56d168285e6417aee7569f8d00fbd1db165... | 1.25 |
pubchem:989 | Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C | 6be8d5af508c19433f56814945f33e457d010f342b0a0adefe482551e2451d7c | [
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"O=Cc1ccc(CO)o1",
"CC(O)CO",
"CC(O)COC(C)(C)C",
"COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1",
"CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1",
"CCCCC(CC)CO"
] | [
"2f39aebbdaac795d3333bd26ad5c7544520c435e507ae7dbc4f897713317edec",
"96226ba065521a24fc6f4f9f93cfd579afe2560e74fc3d04bcc699df1be1192c",
"bb36e186d83e4160bad72083986b122c1e0f99a1679ce987569f31b91ee59be0",
"9e3fb4383c650d3bcb62d505e75f5509fdbddf169abc0f7bcc7f903b77b26c3a",
"56d168285e6417aee7569f8d00fbd1db165... | 1.25 |
pubchem:989 | Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C | 6be8d5af508c19433f56814945f33e457d010f342b0a0adefe482551e2451d7c | [
"O=Cc1ccc(Cl)c(Cl)c1",
"CC(C)OCC1CO1",
"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
"COC(=O)C=CC=C(C)C=C/C=C(C)/C=C\\C=C(C)\\C=C/C=C(C)\\C=C/C(=O)O",
"Cc1ccc([N+](=O)[O-])cc1N",
"CC[N+](=O)[O-]",
"O=P(OCCCl)(OCCCl)OCCCl"
] | [
"ef5d1d6c7a886a6a762330a2b5b4cce1a10c2b920d075821957306d9543002ac",
"9cd9be166bb47cfae6174387b858a17cfde12a4167160a3283dbf1e10dcbd7f3",
"a1ec01b3e472d011d8b8d12af4a9634330ddccfb829c159ff4f3d52b547a462a",
"8a44e961c4993d1b9318603ba9d06f9b406f96c0171d0cc13237c441bb42b2e3",
"74d56b1413f234631ea3c997c1ffefadce3... | 1.25 |
pubchem:989 | ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl | a3edc1672f8bc116c93f3c7604f39620cfbf58f0088f760dc85dd24945a6a89b | [
"O=Cc1ccc(Cl)c(Cl)c1",
"CC(C)OCC1CO1",
"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
"COC(=O)C=CC=C(C)C=C/C=C(C)/C=C\\C=C(C)\\C=C/C=C(C)\\C=C/C(=O)O",
"Cc1ccc([N+](=O)[O-])cc1N",
"CC[N+](=O)[O-]",
"O=P(OCCCl)(OCCCl)OCCCl"
] | [
"ef5d1d6c7a886a6a762330a2b5b4cce1a10c2b920d075821957306d9543002ac",
"9cd9be166bb47cfae6174387b858a17cfde12a4167160a3283dbf1e10dcbd7f3",
"a1ec01b3e472d011d8b8d12af4a9634330ddccfb829c159ff4f3d52b547a462a",
"8a44e961c4993d1b9318603ba9d06f9b406f96c0171d0cc13237c441bb42b2e3",
"74d56b1413f234631ea3c997c1ffefadce3... | 1.25 |
pubchem:989 | ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl | a3edc1672f8bc116c93f3c7604f39620cfbf58f0088f760dc85dd24945a6a89b | [
"COc1ccccc1N",
"O=C(O)CN(CC(=O)O)CC(=O)O",
"Cc1ccccc1C=O",
"Cc1ccccc1C#N",
"Clc1cccc(Cl)c1Cl",
"ICCc1ccccc1",
"CC=C(Cl)Cl"
] | [
"294c481ac180e7a780773323e11aadc4ae8389ca17cc82e1ad404f813e840491",
"97642cc7ae2faff0deb2797b1db9f0995cf50908b8e74f57151867992701246a",
"55a2d6ea5f21bc47e930c237108081f309a549d45a58dd8c88076bf6539680d0",
"eee8904973f9a605e4c7dd8aeff4164e8a560d2d66e0be3327dc3043024e7797",
"73e56c0617bafba112b58563bc9941970ae... | 1.25 |
pubchem:989 | CC=CC=CC=O | 5c8a54201c4bc7d4e270cf1d56dc678de827454e19bfca3f7745e25b62c894d3 | [
"COc1ccccc1N",
"O=C(O)CN(CC(=O)O)CC(=O)O",
"Cc1ccccc1C=O",
"Cc1ccccc1C#N",
"Clc1cccc(Cl)c1Cl",
"ICCc1ccccc1",
"CC=C(Cl)Cl"
] | [
"294c481ac180e7a780773323e11aadc4ae8389ca17cc82e1ad404f813e840491",
"97642cc7ae2faff0deb2797b1db9f0995cf50908b8e74f57151867992701246a",
"55a2d6ea5f21bc47e930c237108081f309a549d45a58dd8c88076bf6539680d0",
"eee8904973f9a605e4c7dd8aeff4164e8a560d2d66e0be3327dc3043024e7797",
"73e56c0617bafba112b58563bc9941970ae... | 1.25 |
pubchem:989 | CC=CC=CC=O | 5c8a54201c4bc7d4e270cf1d56dc678de827454e19bfca3f7745e25b62c894d3 | [
"CCOc1cccc(N)c1",
"COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O",
"C=Cc1ccc(C=C)cc1",
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"CC(=O)Nc1ccc(N)cc1",
"COc1ccc(N)c(OC)c1",
"CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC"
] | [
"663b9dcdcd49cdf9f928a33b979e30b2b56130629ba5f906ce5b8d1eee8ef2cb",
"5a8db458484525860bfe75731a8a60c90781d457209a9e7c5b827611b8b427bb",
"53908ace683f97831c91ed16520f5c8a1c5f5ab246cd69b54319127fb596e9f8",
"410ccfc76f20b2dc47f078ed4e1dbe95b894527f8941c4a86836d81c4b86a855",
"421b7b1fd88b1a0a97f67aa6b0f64d058aa... | 1.25 |
pubchem:989 | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 172b8b65e565f55ac495a7159bc3e9adb0556cd519f61f3252b6bd374731a667 | [
"CCOc1cccc(N)c1",
"COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O",
"C=Cc1ccc(C=C)cc1",
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"CC(=O)Nc1ccc(N)cc1",
"COc1ccc(N)c(OC)c1",
"CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC"
] | [
"663b9dcdcd49cdf9f928a33b979e30b2b56130629ba5f906ce5b8d1eee8ef2cb",
"5a8db458484525860bfe75731a8a60c90781d457209a9e7c5b827611b8b427bb",
"53908ace683f97831c91ed16520f5c8a1c5f5ab246cd69b54319127fb596e9f8",
"410ccfc76f20b2dc47f078ed4e1dbe95b894527f8941c4a86836d81c4b86a855",
"421b7b1fd88b1a0a97f67aa6b0f64d058aa... | 1.25 |
pubchem:989 | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 172b8b65e565f55ac495a7159bc3e9adb0556cd519f61f3252b6bd374731a667 | [
"O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl",
"c1ccc2scnc2c1",
"c1ccccc1",
"COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1",
"O=[N+]([O-])c1cccc2ccccc12",
"Cc1ccc(O)c(N)c1",
"CC(=O)C(C)=O"
] | [
"71f8382b3a2e80afb523dc1fd5084e708a5c5307f98c535f0e99af08f4c18e01",
"5a0630b242bf5e7865cbf5267e5f07723018c2682557fe381ad951c90a3e9cc7",
"13cad05ca8f49c509e5b7be8c67668484344ebf2b2d12b03b295f14d4b1c32d1",
"9ad4ef78c493cff985b20bb695f3bea9a4e5413173fe7b817e6eae130b9d49f2",
"4f5de104cbabf11f3405434f5a8d1b90dab... | 1.25 |
pubchem:989 | CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 | 99938a0fd94f4d976fd4ab1eb16869a275bf3e3110ea8fda8a1ba15b40afca3e | [
"O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl",
"c1ccc2scnc2c1",
"c1ccccc1",
"COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1",
"O=[N+]([O-])c1cccc2ccccc12",
"Cc1ccc(O)c(N)c1",
"CC(=O)C(C)=O"
] | [
"71f8382b3a2e80afb523dc1fd5084e708a5c5307f98c535f0e99af08f4c18e01",
"5a0630b242bf5e7865cbf5267e5f07723018c2682557fe381ad951c90a3e9cc7",
"13cad05ca8f49c509e5b7be8c67668484344ebf2b2d12b03b295f14d4b1c32d1",
"9ad4ef78c493cff985b20bb695f3bea9a4e5413173fe7b817e6eae130b9d49f2",
"4f5de104cbabf11f3405434f5a8d1b90dab... | 1.25 |
pubchem:989 | CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 | 99938a0fd94f4d976fd4ab1eb16869a275bf3e3110ea8fda8a1ba15b40afca3e | [
"CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1",
"Nc1ccc(O)c([N+](=O)[O-])c1",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]",
"COc1cc(-c2ccc(N)c(OC)c2)ccc1N",
"CC(=O)CCc1ccccc1",
"OC(CCl)CCl"
] | [
"08312ff41db90d3692760be55252c280469fd0b090361ecdb488bc938c3d5939",
"025fe9f06b10ea5a8198cb531687e59651f88187efcf3555127d80b210c4d0f3",
"a0fed1dee1cc886b4e2787ec14cee849b8d6ba80c752aa281f53702d3ee69092",
"74bd35809c023393212381198ef1531866d1ab59b7236777d43d18cb12587f63",
"be84e9d409557201db6d8e51779377fd7bc... | 1.25 |
pubchem:989 | CC(C)Nc1ccc(Nc2ccccc2)cc1 | 6100837e9c5d44d03a01aa6f0e5df093330150da0d49053d4e963d8095a85235 | [
"CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1",
"Nc1ccc(O)c([N+](=O)[O-])c1",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]",
"COc1cc(-c2ccc(N)c(OC)c2)ccc1N",
"CC(=O)CCc1ccccc1",
"OC(CCl)CCl"
] | [
"08312ff41db90d3692760be55252c280469fd0b090361ecdb488bc938c3d5939",
"025fe9f06b10ea5a8198cb531687e59651f88187efcf3555127d80b210c4d0f3",
"a0fed1dee1cc886b4e2787ec14cee849b8d6ba80c752aa281f53702d3ee69092",
"74bd35809c023393212381198ef1531866d1ab59b7236777d43d18cb12587f63",
"be84e9d409557201db6d8e51779377fd7bc... | 1.25 |
pubchem:989 | CC(C)Nc1ccc(Nc2ccccc2)cc1 | 6100837e9c5d44d03a01aa6f0e5df093330150da0d49053d4e963d8095a85235 | [
"CC(=O)OC(C)=O",
"O=C(O)c1cccc(Cl)c1",
"CN1[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12",
"Cc1cccc(C#N)c1",
"Nc1cccc2c(N)cccc12",
"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... | [
"b497de807147abcc666016f730ea5a911a514dcbed6602ad548a9b92d012f4cc",
"2974ea48a6fe07ff3065d16ae4ad99421fe3a985794d8a478ef53689988baf7e",
"3868beb96bf6e1cea4d4088628ea38d047d69e6fb98ae385781f6b5fa73bae28",
"bd37287ed1561ae61f0137c9ac42aa4ca8eb4fee12a8480f020d7c07a3070e73",
"2d1526facc27ee524e66cfd74ac8dc0d397... | 1.25 |
pubchem:989 | O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 44c40e296526df3f1d65c61464491569bf030110eaaba920f1ffadf8ef64c638 | [
"CC(=O)OC(C)=O",
"O=C(O)c1cccc(Cl)c1",
"CN1[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12",
"Cc1cccc(C#N)c1",
"Nc1cccc2c(N)cccc12",
"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... | [
"b497de807147abcc666016f730ea5a911a514dcbed6602ad548a9b92d012f4cc",
"2974ea48a6fe07ff3065d16ae4ad99421fe3a985794d8a478ef53689988baf7e",
"3868beb96bf6e1cea4d4088628ea38d047d69e6fb98ae385781f6b5fa73bae28",
"bd37287ed1561ae61f0137c9ac42aa4ca8eb4fee12a8480f020d7c07a3070e73",
"2d1526facc27ee524e66cfd74ac8dc0d397... | 1.25 |
pubchem:989 | O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 44c40e296526df3f1d65c61464491569bf030110eaaba920f1ffadf8ef64c638 | [
"Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl",
"O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl",
"COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O",
"CCC(C)(C)C",
"Cc1cc(C(=O)O)ccc1[N+](=O)[O-]",
"Nc1ccccc1S(=O)(=O)O",
"CN=C(NC#N)NCCSCc1[nH]cnc1C"
] | [
"f6efc1f8e3b49aa5b4518d8277921edf900a33f54d104682a0ecf03b4974f14b",
"9c0d4dcb66afee9fc67021976c56fe111260d5c229e9f14ae5cb7fd11807d631",
"36353ee39b78d4a8b9174605889ba418869522cfd77b013b6f1ff4ca4286ac95",
"44d67c292655205428c9a2aa5b15f2cf0192f807a3e736d3190bf360964065de",
"784ad5a983625d8085f69f4a62dff4b7a47... | 1.25 |
pubchem:989 | Nc1c2ccccc2nc2ccccc12 | 4b7a039b276c315b99ac57790b057c2ad32f8bbbda75bb3636518afaa0d7eb1e | [
"Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl",
"O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl",
"COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O",
"CCC(C)(C)C",
"Cc1cc(C(=O)O)ccc1[N+](=O)[O-]",
"Nc1ccccc1S(=O)(=O)O",
"CN=C(NC#N)NCCSCc1[nH]cnc1C"
] | [
"f6efc1f8e3b49aa5b4518d8277921edf900a33f54d104682a0ecf03b4974f14b",
"9c0d4dcb66afee9fc67021976c56fe111260d5c229e9f14ae5cb7fd11807d631",
"36353ee39b78d4a8b9174605889ba418869522cfd77b013b6f1ff4ca4286ac95",
"44d67c292655205428c9a2aa5b15f2cf0192f807a3e736d3190bf360964065de",
"784ad5a983625d8085f69f4a62dff4b7a47... | 1.25 |
pubchem:989 | Nc1c2ccccc2nc2ccccc12 | 4b7a039b276c315b99ac57790b057c2ad32f8bbbda75bb3636518afaa0d7eb1e | [
"CCCCN(CCO)CCCC",
"Clc1cc(Cl)c(Cl)c(Cl)c1",
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"Cc1c(N)cccc1[N+](=O)[O-]",
"Nc1ccc(C(=O)O)cc1",
"CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1",
"CCN(CC)c1cccc(O)c1"
] | [
"d011924504f7f0d96357bdd65510f34a8c157805f931a92e1c8ebcd0633696b2",
"5734fd96540718950c4ab2071c5ba51d25222c86c1f1bef60ec5c3dfe98c0f64",
"032856a2a8e6c7cfb1f428d143a83edc4e19224472ed550d2c42b4f6f312fd1f",
"c4067126deb7ff4c9ef75e63ac65021ad4a98ffd559c466dbc5d1c2773f15e72",
"8729a1ec63890e92fb74c1345324fdfca4d... | 1.25 |
pubchem:989 | CN(N=O)C(=N)N[N+](=O)[O-] | 3e8b10b6605ebacb8d99715803fb19ff5015c5094a1ba9296577617939929fa4 | [
"CCCCN(CCO)CCCC",
"Clc1cc(Cl)c(Cl)c(Cl)c1",
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"Cc1c(N)cccc1[N+](=O)[O-]",
"Nc1ccc(C(=O)O)cc1",
"CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1",
"CCN(CC)c1cccc(O)c1"
] | [
"d011924504f7f0d96357bdd65510f34a8c157805f931a92e1c8ebcd0633696b2",
"5734fd96540718950c4ab2071c5ba51d25222c86c1f1bef60ec5c3dfe98c0f64",
"032856a2a8e6c7cfb1f428d143a83edc4e19224472ed550d2c42b4f6f312fd1f",
"c4067126deb7ff4c9ef75e63ac65021ad4a98ffd559c466dbc5d1c2773f15e72",
"8729a1ec63890e92fb74c1345324fdfca4d... | 1.25 |
pubchem:989 | CN(N=O)C(=N)N[N+](=O)[O-] | 3e8b10b6605ebacb8d99715803fb19ff5015c5094a1ba9296577617939929fa4 | [
"Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1",
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1",
"ClC(Cl)(Cl)C(Cl)(Cl)Cl",
"CC(C)N(C)C",
"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC",
"C=CC=O"
] | [
"65fc41d07642e3341d16741354a6e7fae1c4b006cb8e9743d273cc08c8e9ed21",
"50f03e9c95721309d5196fc5274a78d0336affe0f01a1defe88080043fd58004",
"5525a7a1a3901089c83027fa95d262034fa6cda440159397e30e7b93464b4234",
"58d068a231d060087e3996e31e4e44140dae7b09f5559f7b4578f64744e932ac",
"3a9ba55e420e7f30baf1a837e3655ccfff0... | 1.25 |
pubchem:989 | CN(CCCl)CCCl | e2c744cfb5b5612887c90d3a31d195ac12ebc7ae08fbf48b55d7f0dcbfc9dd8c | [
"Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1",
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1",
"ClC(Cl)(Cl)C(Cl)(Cl)Cl",
"CC(C)N(C)C",
"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC",
"C=CC=O"
] | [
"65fc41d07642e3341d16741354a6e7fae1c4b006cb8e9743d273cc08c8e9ed21",
"50f03e9c95721309d5196fc5274a78d0336affe0f01a1defe88080043fd58004",
"5525a7a1a3901089c83027fa95d262034fa6cda440159397e30e7b93464b4234",
"58d068a231d060087e3996e31e4e44140dae7b09f5559f7b4578f64744e932ac",
"3a9ba55e420e7f30baf1a837e3655ccfff0... | 1.25 |
pubchem:989 | CN(CCCl)CCCl | e2c744cfb5b5612887c90d3a31d195ac12ebc7ae08fbf48b55d7f0dcbfc9dd8c | [
"COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1",
"Cc1ccc2cccnc2c1",
"COc1cc(OC)c(OC)cc1C=O",
"C1CCC(NC2CCCCC2)CC1",
"COc1c2ccoc2cc2oc(=O)ccc12",
"O=P1(N(CCCl)CCCl)NCCCO1",
"NC(=O)c1ccccc1"
] | [
"ccd82f2763f2a9d31faf1cc3a69ed6a08fd47abe1c022920d89219a0ab09ab22",
"a509c674233c7c920c548b936146be8a2d5d79c2740fc429461868e7336f857d",
"30329acf5d1e81e8c552ba9a87f14822f2f65e7ccab4e730623fddb1c4192bf7",
"a9ce389b4f23847291c44fe95fcbff2d056884e5abecc240e89d4d5eb61155ce",
"8668dff2dd77aa2f15fd17acadff4e49e2e... | 1.25 |
pubchem:989 | CN1CSC(=S)N(C)C1 | ed9b986757f81b652d0f18ad84ecb2a1ac870843cf8829934069ffe7c174b9cb | [
"COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1",
"Cc1ccc2cccnc2c1",
"COc1cc(OC)c(OC)cc1C=O",
"C1CCC(NC2CCCCC2)CC1",
"COc1c2ccoc2cc2oc(=O)ccc12",
"O=P1(N(CCCl)CCCl)NCCCO1",
"NC(=O)c1ccccc1"
] | [
"ccd82f2763f2a9d31faf1cc3a69ed6a08fd47abe1c022920d89219a0ab09ab22",
"a509c674233c7c920c548b936146be8a2d5d79c2740fc429461868e7336f857d",
"30329acf5d1e81e8c552ba9a87f14822f2f65e7ccab4e730623fddb1c4192bf7",
"a9ce389b4f23847291c44fe95fcbff2d056884e5abecc240e89d4d5eb61155ce",
"8668dff2dd77aa2f15fd17acadff4e49e2e... | 1.25 |
pubchem:989 | CN1CSC(=S)N(C)C1 | ed9b986757f81b652d0f18ad84ecb2a1ac870843cf8829934069ffe7c174b9cb | [
"COC(=O)c1ccccc1O",
"Cc1cccc(C(=O)O)c1",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1",
"CCC(O)C(C)(C)C",
"Nc1cc(Cl)cc(C(=O)O)c1Cl",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"O=C(O)C(Br)Br"
] | [
"ba32f470de57593d6beb558663bd415dac1a4723fba5fbfbeace92606d8bd3fa",
"12ff41f3abe227d44477edcf718a06a32247620319a674d467ba6ff6af2190cc",
"ea5e6c7ce74bdd23097b737bffaefb94ee110f8804a4da2cfc4bdaa8560958b7",
"3f0740493ae314ea8505e72d174271b88a1ba16291107aded82846936f51a91c",
"c6b581b477de2a586de5df90b554c7a9149... | 1.25 |
pubchem:989 | N=C(N=C(N)NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 | d539496011690b01f04b965b3b90af77043aab440c44e567d40b2364c5272653 | [
"COC(=O)c1ccccc1O",
"Cc1cccc(C(=O)O)c1",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1",
"CCC(O)C(C)(C)C",
"Nc1cc(Cl)cc(C(=O)O)c1Cl",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"O=C(O)C(Br)Br"
] | [
"ba32f470de57593d6beb558663bd415dac1a4723fba5fbfbeace92606d8bd3fa",
"12ff41f3abe227d44477edcf718a06a32247620319a674d467ba6ff6af2190cc",
"ea5e6c7ce74bdd23097b737bffaefb94ee110f8804a4da2cfc4bdaa8560958b7",
"3f0740493ae314ea8505e72d174271b88a1ba16291107aded82846936f51a91c",
"c6b581b477de2a586de5df90b554c7a9149... | 1.25 |
pubchem:989 | N=C(N=C(N)NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 | d539496011690b01f04b965b3b90af77043aab440c44e567d40b2364c5272653 | [
"NCCN",
"c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12",
"CCOc1ccc(NC(C)=O)cc1N",
"Brc1ccccc1",
"BrCc1ccccc1",
"O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O",
"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21"
] | [
"dcc73bf631f9be42113cee3ffcf0bb8889cf63dd94af75ebee2dd18d532966b2",
"0757829b8c6320e44d1e23499045fd42ff9fb63f83f2470530b258a11d75ad41",
"0fe7958be29e487c06f9b59ea5da98edf052e4a59ad9fbc57b67ab344774db43",
"e16cf00bdc42a0765416175bc6fe2aa4e7330eabd1ae31f2115c15442d407b52",
"ab5754b604fa41107d91a7a64abe320603e... | 1.25 |
pubchem:989 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1 | 2075281170ccd26422300144777e9d39edc0300bc234f0faf0aaddf4f09d76b8 | [
"NCCN",
"c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12",
"CCOc1ccc(NC(C)=O)cc1N",
"Brc1ccccc1",
"BrCc1ccccc1",
"O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O",
"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21"
] | [
"dcc73bf631f9be42113cee3ffcf0bb8889cf63dd94af75ebee2dd18d532966b2",
"0757829b8c6320e44d1e23499045fd42ff9fb63f83f2470530b258a11d75ad41",
"0fe7958be29e487c06f9b59ea5da98edf052e4a59ad9fbc57b67ab344774db43",
"e16cf00bdc42a0765416175bc6fe2aa4e7330eabd1ae31f2115c15442d407b52",
"ab5754b604fa41107d91a7a64abe320603e... | 1.25 |
pubchem:989 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1 | 2075281170ccd26422300144777e9d39edc0300bc234f0faf0aaddf4f09d76b8 | [
"Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1",
"O=[N+]([O-])c1c2ccccc2cc2ccccc12",
"CC(C)(Cl)Cl",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1",
"C=C(C)C(=O)OCC(C)O",
"Cc1ccc(N(C)C)cc1",
"ClC(Cl)(Cl)c1ccccc1"
] | [
"47d1046846e9a8563cf169be5e3aae5c87939d80908e648d66f29c417d7c5cd8",
"a9b2844c49dd32bc1a738f0e2041266cc3efa6b642ce70f06ef6600739c66d3c",
"21368b64d2c0240d2c93cf7bdde1759c14e1942d169004970af73cb1f5c2430b",
"7019b8aff516070a670baa75fb155c38bf522965982e77e8d67409149e264f7a",
"907a5d699de7ec0cb919238efbfb22d2c88... | 1.25 |
pubchem:989 | Nc1ccc(O)cc1 | 88661e68b4a234cdaa132a0709de878bdcc0588e5862e5f99557e9922b7d7459 | [
"Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1",
"O=[N+]([O-])c1c2ccccc2cc2ccccc12",
"CC(C)(Cl)Cl",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1",
"C=C(C)C(=O)OCC(C)O",
"Cc1ccc(N(C)C)cc1",
"ClC(Cl)(Cl)c1ccccc1"
] | [
"47d1046846e9a8563cf169be5e3aae5c87939d80908e648d66f29c417d7c5cd8",
"a9b2844c49dd32bc1a738f0e2041266cc3efa6b642ce70f06ef6600739c66d3c",
"21368b64d2c0240d2c93cf7bdde1759c14e1942d169004970af73cb1f5c2430b",
"7019b8aff516070a670baa75fb155c38bf522965982e77e8d67409149e264f7a",
"907a5d699de7ec0cb919238efbfb22d2c88... | 1.25 |
pubchem:989 | Nc1ccc(O)cc1 | 88661e68b4a234cdaa132a0709de878bdcc0588e5862e5f99557e9922b7d7459 | [
"c1ccc(Nc2cccc3ccccc23)cc1",
"CCOc1ccccc1C(N)=O",
"O=c1[nH]cc(F)c(=O)[nH]1",
"OC/C(Br)=C(\\Br)CO",
"O=C(Cl)c1ccccc1[N+](=O)[O-]",
"O=C(O)c1ccc(O)cc1O",
"Cc1ccc2ccccc2c1[N+](=O)[O-]"
] | [
"69161726cd674c59a9243d97b72b2e006352ff558ac4f650577496ff34790d11",
"56f9164c4a535d3abd3efc617fc21f33d852bf55ee013a23d989f9425300b1b3",
"38e62f91f7de5fa84eaa1bfbb1f2c40dd40a6acfb6c55eb844e155a05d77c5b6",
"c18c3100e87bf165fb4fe326d6ca4ba7861291a019e3e13df318619e54616593",
"2370db913b18aa019c6768541a7e502372c... | 1.25 |
pubchem:989 | c1cc(OCC2CO2)cc(OCC2CO2)c1 | 2defa62b0afefe371baf7f117aa6ab7c676bc7a7e936a66e93ded82ed185a65f | [
"c1ccc(Nc2cccc3ccccc23)cc1",
"CCOc1ccccc1C(N)=O",
"O=c1[nH]cc(F)c(=O)[nH]1",
"OC/C(Br)=C(\\Br)CO",
"O=C(Cl)c1ccccc1[N+](=O)[O-]",
"O=C(O)c1ccc(O)cc1O",
"Cc1ccc2ccccc2c1[N+](=O)[O-]"
] | [
"69161726cd674c59a9243d97b72b2e006352ff558ac4f650577496ff34790d11",
"56f9164c4a535d3abd3efc617fc21f33d852bf55ee013a23d989f9425300b1b3",
"38e62f91f7de5fa84eaa1bfbb1f2c40dd40a6acfb6c55eb844e155a05d77c5b6",
"c18c3100e87bf165fb4fe326d6ca4ba7861291a019e3e13df318619e54616593",
"2370db913b18aa019c6768541a7e502372c... | 1.25 |
pubchem:989 | c1cc(OCC2CO2)cc(OCC2CO2)c1 | 2defa62b0afefe371baf7f117aa6ab7c676bc7a7e936a66e93ded82ed185a65f | [
"O=[N+]([O-])c1cccc(C(F)(F)F)c1",
"CCNS(=O)(=O)c1ccc(C)cc1",
"CCCCOC(C)=O",
"ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
"CCCCO",
"Oc1cc(Cl)c(Cl)c(Cl)c1Cl",
"Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1"
] | [
"e147721d324fde17e9141433940473035796ff9a92ecd8893c7c0d64e2e98e83",
"4f2b3f503733b8e9d4973ff356215baa2ef007c5ff47eb9d12bb34ba426173cc",
"8be557195a443258481bbf04d2d110a3d7fa69dce4b85ede1e89bc0b28918ed6",
"2df6c58e4dedfdcd4a96822eccdf9f46200a40605d270eaa02ea8557587e32ef",
"581b7efd3dcd0e0841ee9123d5670ddc43e... | 1.25 |
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