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:989 | C=CC(=O)OCCOCCOC(=O)C=C | c2902c8400002e5e36052e57ddb1df84dd71a5c6316c4a26cf0b00fe4a6f7f39 | [
"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 |
pubchem:989 | C=CC(=O)OCCOCCOC(=O)C=C | c2902c8400002e5e36052e57ddb1df84dd71a5c6316c4a26cf0b00fe4a6f7f39 | [
"Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1",
"CC=CC=CC(=O)O",
"Nc1cc(Cl)c(N)c(Cl)c1",
"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"
] | [
"4b2ffeaa43dc1d8eeea8f3e40c503c9bcb5b4e53a69e5338d0b6785e0676279e",
"7ba418a1d7908cb014d91823ad08ad4227732001cb0f3df45c4bbeb6bf975bb3",
"8bd0e966f69e7a1b9eddfb16b449a535a762f1a9fd119aad30d392d26efcbfde",
"2cb8b0540d8b573e63bcd6c0726954a3d52f48c3b6a96da41df1c2c4c1ad294c",
"43037b739b5cfa37ef41576c532ab39a634... | 1.25 |
pubchem:989 | C=CC(=O)OCCOCCOCCOCCOC(=O)C=C | 49adbad608b41dce6cbf99e247509573161bec644ac51cdc96d837507bbf969a | [
"Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1",
"CC=CC=CC(=O)O",
"Nc1cc(Cl)c(N)c(Cl)c1",
"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"
] | [
"4b2ffeaa43dc1d8eeea8f3e40c503c9bcb5b4e53a69e5338d0b6785e0676279e",
"7ba418a1d7908cb014d91823ad08ad4227732001cb0f3df45c4bbeb6bf975bb3",
"8bd0e966f69e7a1b9eddfb16b449a535a762f1a9fd119aad30d392d26efcbfde",
"2cb8b0540d8b573e63bcd6c0726954a3d52f48c3b6a96da41df1c2c4c1ad294c",
"43037b739b5cfa37ef41576c532ab39a634... | 1.25 |
pubchem:989 | C=CC(=O)OCCOCCOCCOCCOC(=O)C=C | 49adbad608b41dce6cbf99e247509573161bec644ac51cdc96d837507bbf969a | [
"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",
"OC1CCCCC1",
"N#CC(O)c1ccccc1",
"COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1",
"Nc1cccc([N+](=O)[O-])c1"
] | [
"194c5eac8e6d2ccf8cf0def3d35a66b44ed765206f2913979face570a69d3663",
"9e96fbc760d5dafae3139a9eb5180f2991aef3cf204f911cae2b1ddbf8363606",
"7915962328b8077048dd2d37498359e16f5decce1f3d2f03481ac688ae180ed4",
"e36b66a9146ed31803d5e93963c648e31d0f8767c42a5af0cfdeca7d124ce29d",
"1af753043374d08faf30a9756e9b2233fc7... | 1.25 |
pubchem:989 | N=C1N=C(N)c2cc3ccccc3cc21 | a46f462eccefff6e788378fe399eac65fb440cff5f27e195b54e48d610a4c9c7 | [
"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",
"OC1CCCCC1",
"N#CC(O)c1ccccc1",
"COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1",
"Nc1cccc([N+](=O)[O-])c1"
] | [
"194c5eac8e6d2ccf8cf0def3d35a66b44ed765206f2913979face570a69d3663",
"9e96fbc760d5dafae3139a9eb5180f2991aef3cf204f911cae2b1ddbf8363606",
"7915962328b8077048dd2d37498359e16f5decce1f3d2f03481ac688ae180ed4",
"e36b66a9146ed31803d5e93963c648e31d0f8767c42a5af0cfdeca7d124ce29d",
"1af753043374d08faf30a9756e9b2233fc7... | 1.25 |
pubchem:989 | N=C1N=C(N)c2cc3ccccc3cc21 | a46f462eccefff6e788378fe399eac65fb440cff5f27e195b54e48d610a4c9c7 | [
"ClC/C=C/CCl",
"C=C(C#N)C(=O)OCC",
"Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N",
"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"
] | [
"809ce6115535b51e6d04904cde789f47652041077b4294c61a5aae6f298cac8a",
"26d8f95529372a09d52d91481a4be53d68ede708a34d8f996aa66dde1729aa1b",
"27082fe9e457f269de42a4137ded79ca40e56c08972dbe31d2c210f8ac74991d",
"e9e216a04317b8eb080f88214fb7142e7e27c7a90e22506485334c82b18a0f1e",
"8fbf0cfb4a43675630f798133bb46ea8a80... | 1.25 |
pubchem:989 | CC=C(c1ccc(O)cc1)C(c1ccccc1)c1ccc(OCCN(C)C)cc1 | c7c512dd470887e19b2d8ec17f3460e732df1e437c1df262430a1e11c9fca119 | [
"ClC/C=C/CCl",
"C=C(C#N)C(=O)OCC",
"Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N",
"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"
] | [
"809ce6115535b51e6d04904cde789f47652041077b4294c61a5aae6f298cac8a",
"26d8f95529372a09d52d91481a4be53d68ede708a34d8f996aa66dde1729aa1b",
"27082fe9e457f269de42a4137ded79ca40e56c08972dbe31d2c210f8ac74991d",
"e9e216a04317b8eb080f88214fb7142e7e27c7a90e22506485334c82b18a0f1e",
"8fbf0cfb4a43675630f798133bb46ea8a80... | 1.25 |
pubchem:989 | CC=C(c1ccc(O)cc1)C(c1ccccc1)c1ccc(OCCN(C)C)cc1 | c7c512dd470887e19b2d8ec17f3460e732df1e437c1df262430a1e11c9fca119 | [
"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",
"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"
] | [
"ea30603c8314a34e10458abed71fd931e4ecf1faa0897f8917ff33fbc2366466",
"c699535c8a54a97522d565ce7f62806b2685c27d16da38d16420fccecda4bd45",
"e1662815da3041c561dc34de5540eafc45dfc50f36f16a54cf41142ef90984f2",
"175ff0783fdeb8118c41de6a905618dd8bda476386acd056df177e980549ad2b",
"d834484f4933d58e8f92a50f6aeacb450f1... | 1.25 |
pubchem:989 | N#C/C=C/C#N | f78be9aae4aff603a4ea6e812e18283156c15abcd5456d03f941b2d22b1e4ede | [
"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",
"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"
] | [
"ea30603c8314a34e10458abed71fd931e4ecf1faa0897f8917ff33fbc2366466",
"c699535c8a54a97522d565ce7f62806b2685c27d16da38d16420fccecda4bd45",
"e1662815da3041c561dc34de5540eafc45dfc50f36f16a54cf41142ef90984f2",
"175ff0783fdeb8118c41de6a905618dd8bda476386acd056df177e980549ad2b",
"d834484f4933d58e8f92a50f6aeacb450f1... | 1.25 |
pubchem:989 | N#C/C=C/C#N | f78be9aae4aff603a4ea6e812e18283156c15abcd5456d03f941b2d22b1e4ede | [
"Nc1cccc(Cl)c1",
"NCCNc1cccc2ccccc12",
"Nc1cc(Cl)ccc1Cl",
"CCCC(CCC)C(=O)O",
"CC(C)Nc1ccccc1",
"CC(=O)OC/C=C(\\C)CCC=C(C)C",
"COc1ccc(C=O)cc1"
] | [
"ab0a79a156d9ac237efca9d1c91d24cdb65fe8ab7ae09c4c3fa619507a6f768b",
"ef7964f3ce042b4a7bee14e229cd19cb361be1d3ced6fe0a5a99cf1a8d5563f5",
"3c893b2794b6ab1633d98e415d90326ca6f62ed16850ec4b1cfabcfbfd35c6db",
"d104b6fa2b82b460575abb566f110a7db490591183fcd7e1724c919c37b7c321",
"1d5c523ea0eb0b38db98070c7d8360c5eb2... | 1.25 |
pubchem:989 | CCCCCCCCCCCCCCCC[n+]1ccccc1 | 332ba43ba85357f5f1d3d31dff0f5f9c3e379e18160e96d37f787ea54e7c5d75 | [
"Nc1cccc(Cl)c1",
"NCCNc1cccc2ccccc12",
"Nc1cc(Cl)ccc1Cl",
"CCCC(CCC)C(=O)O",
"CC(C)Nc1ccccc1",
"CC(=O)OC/C=C(\\C)CCC=C(C)C",
"COc1ccc(C=O)cc1"
] | [
"ab0a79a156d9ac237efca9d1c91d24cdb65fe8ab7ae09c4c3fa619507a6f768b",
"ef7964f3ce042b4a7bee14e229cd19cb361be1d3ced6fe0a5a99cf1a8d5563f5",
"3c893b2794b6ab1633d98e415d90326ca6f62ed16850ec4b1cfabcfbfd35c6db",
"d104b6fa2b82b460575abb566f110a7db490591183fcd7e1724c919c37b7c321",
"1d5c523ea0eb0b38db98070c7d8360c5eb2... | 1.25 |
pubchem:989 | CCCCCCCCCCCCCCCC[n+]1ccccc1 | 332ba43ba85357f5f1d3d31dff0f5f9c3e379e18160e96d37f787ea54e7c5d75 | [
"Cc1cccc(C)c1[N+](=O)[O-]",
"O=C(O)CCCCC(=O)O",
"Oc1cc(Cl)cc(Cl)c1Cl",
"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"
] | [
"5327941d124868d7496602d358dfa38c44d9065ba13282bbd91e2903423b9726",
"4ffef1424e5d54ab2c65c8dfbbfd9fd7242f94e96ec1401f4d4ebfebaad4c481",
"e59ff946b7b75b19f9443aa1435c5a1fb54090488bcc3695a4a4ad2e45f3ab8e",
"e14d4fb4919ad1e985870753a8a6af579d79b469c14af9e7a468278537bb3082",
"db290bca77593690fc9e0bbbe92b5e25067... | 1.25 |
pubchem:989 | C=CC(=O)OCCCCCCOC(=O)C=C | 7b5643914abfaab0406ed4321e470b0ef896330e1ef2cac28dd4093283026fcc | [
"Cc1cccc(C)c1[N+](=O)[O-]",
"O=C(O)CCCCC(=O)O",
"Oc1cc(Cl)cc(Cl)c1Cl",
"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"
] | [
"5327941d124868d7496602d358dfa38c44d9065ba13282bbd91e2903423b9726",
"4ffef1424e5d54ab2c65c8dfbbfd9fd7242f94e96ec1401f4d4ebfebaad4c481",
"e59ff946b7b75b19f9443aa1435c5a1fb54090488bcc3695a4a4ad2e45f3ab8e",
"e14d4fb4919ad1e985870753a8a6af579d79b469c14af9e7a468278537bb3082",
"db290bca77593690fc9e0bbbe92b5e25067... | 1.25 |
pubchem:989 | C=CC(=O)OCCCCCCOC(=O)C=C | 7b5643914abfaab0406ed4321e470b0ef896330e1ef2cac28dd4093283026fcc | [
"ClCc1ccccn1",
"CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2",
"CC1CCCO1",
"O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl",
"CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1",
"CC1CC(=O)O1",
"Cc1c(N)cccc1Cl"
] | [
"2ed0613bc13b41bbf77c3ec45843ae1973794e851bc4bd9f920dbde4a43ae75d",
"ee0accb9c1666196d9106ef8ebaeb581b9f47b09f0739aca7aaf7ff89f51acfb",
"ef6f627dd97db6b532d71926b01062ed5494a55160885518931dca926f97e740",
"0b63b355645415f853cafe2b18f44aef6959a62d4ae502fc9665adff02000eec",
"8d90ea19ad50e57bb3c52971d87fe1518db... | 1.25 |
pubchem:989 | O=C(CCl)c1ccccc1 | 3649a7cfa591ec5ff72a0beaf1f3a60e455a06406613aa5894434a4b92947e37 | [
"ClCc1ccccn1",
"CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2",
"CC1CCCO1",
"O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl",
"CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1",
"CC1CC(=O)O1",
"Cc1c(N)cccc1Cl"
] | [
"2ed0613bc13b41bbf77c3ec45843ae1973794e851bc4bd9f920dbde4a43ae75d",
"ee0accb9c1666196d9106ef8ebaeb581b9f47b09f0739aca7aaf7ff89f51acfb",
"ef6f627dd97db6b532d71926b01062ed5494a55160885518931dca926f97e740",
"0b63b355645415f853cafe2b18f44aef6959a62d4ae502fc9665adff02000eec",
"8d90ea19ad50e57bb3c52971d87fe1518db... | 1.25 |
pubchem:989 | O=C(CCl)c1ccccc1 | 3649a7cfa591ec5ff72a0beaf1f3a60e455a06406613aa5894434a4b92947e37 | [
"C=CCc1cc(OC)c2c(c1)OCO2",
"NNC(N)=O",
"Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1",
"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"
] | [
"bfd4b7b4ff064cf1546d358a948f2fca8d03504478262432bd0f61a214cb90c9",
"2643958d2c17d7afdd111ccd9b96931dceb5cf1b0b3154afa2655793ca1ed313",
"c8b57425d6e3530f4f5a09409b0fab4726ecbeea720bb98b34c496c71e4187a6",
"16d75f66e86c44813c099f8c8ae088fb4cbe0868e71f0894f47934aaa56dee21",
"46ecd155dfec7c0e3c03b9c973609765e7e... | 1.25 |
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