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:977607 | CCCNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1 | 5da0e59f6fd00b9f30af7a8413c659311f8bc1540231f76281cab232f6ea348c | [
"COc1ccc(Cc2nnc(-c3ccccc3)o2)cc1",
"CCNc1nc(CC)nc2c1oc1ccccc12",
"O=C(COc1ccccc1)Nc1ccccc1C(=O)NC1CC1",
"CCN(CC)CCn1c(=N)n(CC(O)COc2ccccc2)c2ccccc21",
"COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccc(C(C)C)cc1",
"C/C=C/Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C",
"Cc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1"
] | [
"cf5f325b8312a38faa029ce119a26ad9f957c766d071ed445693e0997e7dfebf",
"9d76912852a9d543a7c044fdc134730d47a305f82078f37f738551d8b6e32ba5",
"6e3b4b4f7aef3e5a2106fd3811586c34ccd9804143f7d750c5bdfe5aee45c285",
"e9c603609219fb4782ad556641642928db7a88e92e075bc9002b8e4f25befd38",
"14c0fb30031af74602c6ea044b9c3a0e437... | 1.02626 |
pubchem:977607 | CCCNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1 | 5da0e59f6fd00b9f30af7a8413c659311f8bc1540231f76281cab232f6ea348c | [
"CCN1CCN(CC(=O)Nc2ccc(C(C)=O)cc2)CC1",
"CC(C)Cc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2",
"C/C(Cl)=C\\Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C",
"COc1ccc(CON=Cc2c(C)[nH]c(=O)[nH]c2=O)cc1",
"COc1ccc(OCCCCN(C)Cc2ccccc2)cc1",
"CCNc1nc(NCC)nc(Nn2cnnc2)n1",
"COc1cc2c3nnc(-c4ccccc4)c-3cn(Cc3ccccc3F)c2cc1OC"
] | [
"19f6b9e64c0f2935112cab456308d21997f15b9f0b4fe542dbb608f4d13b08e5",
"1dd4ef5ad0edf9b092c8565cb44a3a47d16879c46bdaf746515829d5f49bd271",
"0fa1d1b2ff1a01f2052ea83d671222718123587d3f46a54dff151615bf3440c6",
"7b63e0792c78bcebcad2736ef5f1b34ef08c2d3bec6b75a6d332409b34992af9",
"4333408be65cc06eeb8221b37cfe7caae24... | 1.02626 |
pubchem:977607 | O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@@H]2N[C@H](C1)C2c1ccc(/C=C/c2ccccc2)cc1 | cc9eed12db733086ae6e47556c75e0bfe3677bd23380a9352fa5e0f56b1e3b36 | [
"CCN1CCN(CC(=O)Nc2ccc(C(C)=O)cc2)CC1",
"CC(C)Cc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2",
"C/C(Cl)=C\\Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C",
"COc1ccc(CON=Cc2c(C)[nH]c(=O)[nH]c2=O)cc1",
"COc1ccc(OCCCCN(C)Cc2ccccc2)cc1",
"CCNc1nc(NCC)nc(Nn2cnnc2)n1",
"COc1cc2c3nnc(-c4ccccc4)c-3cn(Cc3ccccc3F)c2cc1OC"
] | [
"19f6b9e64c0f2935112cab456308d21997f15b9f0b4fe542dbb608f4d13b08e5",
"1dd4ef5ad0edf9b092c8565cb44a3a47d16879c46bdaf746515829d5f49bd271",
"0fa1d1b2ff1a01f2052ea83d671222718123587d3f46a54dff151615bf3440c6",
"7b63e0792c78bcebcad2736ef5f1b34ef08c2d3bec6b75a6d332409b34992af9",
"4333408be65cc06eeb8221b37cfe7caae24... | 1.026172 |
pubchem:977607 | O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@@H]2N[C@H](C1)C2c1ccc(/C=C/c2ccccc2)cc1 | cc9eed12db733086ae6e47556c75e0bfe3677bd23380a9352fa5e0f56b1e3b36 | [
"Cc1cccn2cc(CCNS(=O)(=O)c3cccs3)nc12",
"CCOc1ccc2oc(=O)cc(CN3CCOCC3)c2c1",
"Nc1n[nH]c(SCc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)n1",
"Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)n1",
"COc1ccc2ccc(=O)oc2c1CC=C(C)C",
"C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1",
"N#CCc1n... | [
"d984c36d480f9f593260a763180f5c761d18b9ff2543667a1b2b9a5dde39ec93",
"8bb5b865f8b12c6152e41c922806f0581b8a441033a8a01a79efa35e5d915956",
"6f4b505034e68d2a370e370bed11f96bab4c7d5fc6fca12095303097c9546119",
"6ccfe33ebe9bc2702140572fd94f34f3f7ffd240b6632c9ec6e5d57b133e440f",
"99031efba8a91ffcab751be8631b7193c9d... | 1.026172 |
pubchem:977607 | COc1ccc(-c2nnn(Cc3nc(N)nc(N4CCOCC4)n3)n2)cc1OC | 1e943cd07b88e4d616a8c9c452f6d83476ee85ea6c11e7aa76357a6d2e298d2c | [
"Cc1cccn2cc(CCNS(=O)(=O)c3cccs3)nc12",
"CCOc1ccc2oc(=O)cc(CN3CCOCC3)c2c1",
"Nc1n[nH]c(SCc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)n1",
"Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)n1",
"COc1ccc2ccc(=O)oc2c1CC=C(C)C",
"C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1",
"N#CCc1n... | [
"d984c36d480f9f593260a763180f5c761d18b9ff2543667a1b2b9a5dde39ec93",
"8bb5b865f8b12c6152e41c922806f0581b8a441033a8a01a79efa35e5d915956",
"6f4b505034e68d2a370e370bed11f96bab4c7d5fc6fca12095303097c9546119",
"6ccfe33ebe9bc2702140572fd94f34f3f7ffd240b6632c9ec6e5d57b133e440f",
"99031efba8a91ffcab751be8631b7193c9d... | 1.025909 |
pubchem:977607 | COc1ccc(-c2nnn(Cc3nc(N)nc(N4CCOCC4)n3)n2)cc1OC | 1e943cd07b88e4d616a8c9c452f6d83476ee85ea6c11e7aa76357a6d2e298d2c | [
"O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1cccs1",
"COc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2",
"COc1cc2c(cc1OC)CN(C(=O)CNS(=O)(=O)c1ccc(C)c(C)c1)CC2",
"Cc1ccc(-c2ccc(C3[C@@H]4CN(Cc5ccccc5F)C[C@H]3N4)cc2)cc1",
"N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCC2)[C@@H](CO)N3)cc1",
"COc1ccccc1Cn1c(=O)oc2ccccc21",
"COc1ccc(-c... | [
"badada45d3c805bcd6c6abf673e0bfa7c3986007f20e619ec9aa848b25c4092b",
"6c07048eb3efd923f123a2907613022b52ca7ec25b652232cfcb042c8ae2bb4f",
"8ec0dc826e641aa16a25eddad9ad71744eb17b385bc7ba4a0f5cf660948c9049",
"bd29b11433dc3d4b71a1dbb6fbe73de52d9b6976c03497df72b9575675f596fc",
"74b3a97f8dec077994920b8300e97f6b394... | 1.025909 |
pubchem:977607 | COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC | 591df03a1aeddbd4b070ac4cfa6a867c39d7d40fda26785ea845da7f47dd7af6 | [
"O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1cccs1",
"COc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2",
"COc1cc2c(cc1OC)CN(C(=O)CNS(=O)(=O)c1ccc(C)c(C)c1)CC2",
"Cc1ccc(-c2ccc(C3[C@@H]4CN(Cc5ccccc5F)C[C@H]3N4)cc2)cc1",
"N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCC2)[C@@H](CO)N3)cc1",
"COc1ccccc1Cn1c(=O)oc2ccccc21",
"COc1ccc(-c... | [
"badada45d3c805bcd6c6abf673e0bfa7c3986007f20e619ec9aa848b25c4092b",
"6c07048eb3efd923f123a2907613022b52ca7ec25b652232cfcb042c8ae2bb4f",
"8ec0dc826e641aa16a25eddad9ad71744eb17b385bc7ba4a0f5cf660948c9049",
"bd29b11433dc3d4b71a1dbb6fbe73de52d9b6976c03497df72b9575675f596fc",
"74b3a97f8dec077994920b8300e97f6b394... | 1.025909 |
pubchem:977607 | COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC | 591df03a1aeddbd4b070ac4cfa6a867c39d7d40fda26785ea845da7f47dd7af6 | [
"COc1ccc2[nH]c(CCN(C)C(=O)C3CCC(=O)N(Cc4cccc(F)c4)C3)nc2c1",
"CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C)o3)CC2)cc1",
"CN(C)c1ncnc2sc(-c3ccccc3)cc12",
"Cc1cc(-c2ccc(Br)cc2)n2nc(C)cc2n1",
"COc1ccc(CCNC(=O)C(=O)NN=C2CCCCCCC2)cc1OC",
"C/C(Cl)=C\\Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C",
"Cc1cc(C)n2ncc(-c3cccc(... | [
"ac3341de4039e59036d00d14fef82fb9b8f9b0a62810fd9cbd7e90cb2c0e4fcf",
"88b346fafd1aaa1cd920a21b3b48e5319e6bb5c39027a6541c60990082ebc3e2",
"61ccb026dd196af6d335be6a16e4254ef1a285892a3806e513458d918e7f950c",
"dd2b9bc1af1eff99d8cf6fac516e8c05af73835c2837458df452a5e93fa08f03",
"bafd15236b60227c77456480daf95f69235... | 1.025909 |
pubchem:977607 | O=c1c2cc(F)ccc2sn1-c1ccccc1Cl | ca367e7e2ae6bb9bbe0fad7d7665eaa87239b5f51b6eb987803ff8cfb9d3bd92 | [
"COc1ccc2[nH]c(CCN(C)C(=O)C3CCC(=O)N(Cc4cccc(F)c4)C3)nc2c1",
"CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C)o3)CC2)cc1",
"CN(C)c1ncnc2sc(-c3ccccc3)cc12",
"Cc1cc(-c2ccc(Br)cc2)n2nc(C)cc2n1",
"COc1ccc(CCNC(=O)C(=O)NN=C2CCCCCCC2)cc1OC",
"C/C(Cl)=C\\Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C",
"Cc1cc(C)n2ncc(-c3cccc(... | [
"ac3341de4039e59036d00d14fef82fb9b8f9b0a62810fd9cbd7e90cb2c0e4fcf",
"88b346fafd1aaa1cd920a21b3b48e5319e6bb5c39027a6541c60990082ebc3e2",
"61ccb026dd196af6d335be6a16e4254ef1a285892a3806e513458d918e7f950c",
"dd2b9bc1af1eff99d8cf6fac516e8c05af73835c2837458df452a5e93fa08f03",
"bafd15236b60227c77456480daf95f69235... | 1.024428 |
pubchem:977607 | O=c1c2cc(F)ccc2sn1-c1ccccc1Cl | ca367e7e2ae6bb9bbe0fad7d7665eaa87239b5f51b6eb987803ff8cfb9d3bd92 | [
"CNC(=O)c1cc(C(=O)c2ccccc2Br)c[nH]1",
"CC(=O)NCCNC(=O)CNC(=O)c1ccc(Cl)cc1",
"COc1ccc(/C=C/c2noc(-c3ccccc3OC(C)=O)n2)cc1",
"Cc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1C",
"CNc1nc(OCC#N)nc(N2CCCCC2)n1",
"CC(C)NC(=O)OC[C@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@H]1O",
"COc1... | [
"ef2dab380c8e5b290eb0097558af4602e61f70c80e346f470d25eeb14478d66b",
"2c6ba60f9db6fd65fe139e4f4e56ecc35e5d37b7c3c4eb960a0acff1b58b444d",
"0bcdeebcaa3e28f6baa9a2383b03b02ebefeba7304de897f0cfbe721b96b3319",
"c7c9404c5139de406cdd422e8bdcd5599e50f1205beb2dd64641bbaf6050f9d1",
"53649de1ce56ab7047af87a747f0cec53b5... | 1.024428 |
pubchem:977607 | CC(=O)N(C1CC(C)C(C#N)(C#N)C1(C#N)C#N)N(C)C | d46d87b9cb35072dc87a3563ab5ef7fe8ad97dcd8d346820eadd13ef04d2b895 | [
"CNC(=O)c1cc(C(=O)c2ccccc2Br)c[nH]1",
"CC(=O)NCCNC(=O)CNC(=O)c1ccc(Cl)cc1",
"COc1ccc(/C=C/c2noc(-c3ccccc3OC(C)=O)n2)cc1",
"Cc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1C",
"CNc1nc(OCC#N)nc(N2CCCCC2)n1",
"CC(C)NC(=O)OC[C@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@H]1O",
"COc1... | [
"ef2dab380c8e5b290eb0097558af4602e61f70c80e346f470d25eeb14478d66b",
"2c6ba60f9db6fd65fe139e4f4e56ecc35e5d37b7c3c4eb960a0acff1b58b444d",
"0bcdeebcaa3e28f6baa9a2383b03b02ebefeba7304de897f0cfbe721b96b3319",
"c7c9404c5139de406cdd422e8bdcd5599e50f1205beb2dd64641bbaf6050f9d1",
"53649de1ce56ab7047af87a747f0cec53b5... | 1.024428 |
pubchem:977607 | CC(=O)N(C1CC(C)C(C#N)(C#N)C1(C#N)C#N)N(C)C | d46d87b9cb35072dc87a3563ab5ef7fe8ad97dcd8d346820eadd13ef04d2b895 | [
"O=c1[nH]nc(-c2cccs2)c2ccccc12",
"CCc1cc2c(COC(=O)c3cccc(S(C)(=O)=O)c3)cc(=O)oc2cc1O",
"CCCn1nc(NC(=O)c2ccco2)c2cc3ccccc3nc21",
"Cc1ccc(C(=O)c2sc(Nc3ccccc3)c(C#N)c2N)cc1",
"O=C(NCc1ccccc1)C(c1ccncc1)n1c(=O)c(-c2ccccc2)nc2ccccc21",
"CCN(CC)C(=O)Cn1c(=O)oc2ccccc21",
"COCCNC(=O)c1cc2c(c(-c3cccc(C#Cc4ccc(OC... | [
"68038e029d0e7682a515a9586a6d4e53c3975f801e225ff696288671cd8d50b0",
"da452e270c2715a05492049b06e8c7fe6cfb1a7d3e259297f34e80734e057195",
"301ede1086d9b00abdf2e0bd5e2ab461e08dda7a250953a4d81478bbd2984fd7",
"d7698ac45286ec8d4c41e943e976b29f203b1d00051d68ba053afcb9c57d9e7d",
"f77efc56ae02a60808438c2ae6dcefeb978... | 1.024428 |
pubchem:977607 | Cc1ccc(-n2sc3cc(F)ccc3c2=O)c(C)c1 | d030b416d13ddb638f9bd0b562903acf38f465a722c6c8835638c9761618203c | [
"O=c1[nH]nc(-c2cccs2)c2ccccc12",
"CCc1cc2c(COC(=O)c3cccc(S(C)(=O)=O)c3)cc(=O)oc2cc1O",
"CCCn1nc(NC(=O)c2ccco2)c2cc3ccccc3nc21",
"Cc1ccc(C(=O)c2sc(Nc3ccccc3)c(C#N)c2N)cc1",
"O=C(NCc1ccccc1)C(c1ccncc1)n1c(=O)c(-c2ccccc2)nc2ccccc21",
"CCN(CC)C(=O)Cn1c(=O)oc2ccccc21",
"COCCNC(=O)c1cc2c(c(-c3cccc(C#Cc4ccc(OC... | [
"68038e029d0e7682a515a9586a6d4e53c3975f801e225ff696288671cd8d50b0",
"da452e270c2715a05492049b06e8c7fe6cfb1a7d3e259297f34e80734e057195",
"301ede1086d9b00abdf2e0bd5e2ab461e08dda7a250953a4d81478bbd2984fd7",
"d7698ac45286ec8d4c41e943e976b29f203b1d00051d68ba053afcb9c57d9e7d",
"f77efc56ae02a60808438c2ae6dcefeb978... | 1.02374 |
pubchem:977607 | Cc1ccc(-n2sc3cc(F)ccc3c2=O)c(C)c1 | d030b416d13ddb638f9bd0b562903acf38f465a722c6c8835638c9761618203c | [
"CCc1cc2c(COC(=O)c3cccc(NS(C)(=O)=O)c3)cc(=O)oc2cc1O",
"O=c1[nH]c(CN2CCN(c3ccc(O)cc3)CC2)nc2scc(-c3ccc(Cl)cc3)c12",
"CCCCOc1ccc(C2=NNC(=O)CC2)cc1",
"Cc1cc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)s2)on1",
"Cc1cc(C)n(-c2nc(NCCN(C)C)c3c4c(sc3n2)CCCC4)n1",
"C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(F)cc1",
"N#CN=CN1CC=C(c2ccc(Cl)cc... | [
"2df5d4751fee7a5a7d1237f14f3b46bbffd757d7a5f2e42a6dc2d3607906ba62",
"6aa399e3fad4bc6adfcbde7f589a0c4a6d8269cb115e1a6098e8beeb10dedfab",
"ea21b9e9d326823b6d45933dde8f890d2385bf6626e81a369d9cf2cdf469933f",
"0b10f3029312b2329632aa9debe93ecb9f18e02d10bdfdaa489d7fc6e194ab1d",
"3627f33bf5f572297466ddc3c805c38ca9d... | 1.02374 |
pubchem:977607 | COc1ccc(C2=NN(C(=O)c3ccco3)C(c3cccs3)C2)cc1OC | b0f277334245e1c9fb076c202d07deba5fdfae8ea1d8d8a7d90f74062b38f518 | [
"CCc1cc2c(COC(=O)c3cccc(NS(C)(=O)=O)c3)cc(=O)oc2cc1O",
"O=c1[nH]c(CN2CCN(c3ccc(O)cc3)CC2)nc2scc(-c3ccc(Cl)cc3)c12",
"CCCCOc1ccc(C2=NNC(=O)CC2)cc1",
"Cc1cc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)s2)on1",
"Cc1cc(C)n(-c2nc(NCCN(C)C)c3c4c(sc3n2)CCCC4)n1",
"C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(F)cc1",
"N#CN=CN1CC=C(c2ccc(Cl)cc... | [
"2df5d4751fee7a5a7d1237f14f3b46bbffd757d7a5f2e42a6dc2d3607906ba62",
"6aa399e3fad4bc6adfcbde7f589a0c4a6d8269cb115e1a6098e8beeb10dedfab",
"ea21b9e9d326823b6d45933dde8f890d2385bf6626e81a369d9cf2cdf469933f",
"0b10f3029312b2329632aa9debe93ecb9f18e02d10bdfdaa489d7fc6e194ab1d",
"3627f33bf5f572297466ddc3c805c38ca9d... | 1.02374 |
pubchem:977607 | COc1ccc(C2=NN(C(=O)c3ccco3)C(c3cccs3)C2)cc1OC | b0f277334245e1c9fb076c202d07deba5fdfae8ea1d8d8a7d90f74062b38f518 | [
"O=C(OC1CCOC1=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12",
"CC(=O)Oc1ccccc1C(=O)OCCN=C1NS(=O)(=O)c2ccccc21",
"O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCCC1",
"O=C(COc1cccc2c1CCNC2=O)NC1CCCCC1",
"CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1",
"COc1cc2ccc(C(C)=O)cc2cc1OC",
"CCc1cc(=O)oc2c(CNCc3ccc(OC)cc3OC)c(O)c(Cl)cc1... | [
"17f8e6c1a7e77eff9848d66e09ed18ad8feccfc4146a250e369f45214124b0e7",
"7c94d9086bd843080808d28c82e85e3cacf5eecf0020af32281b6ea55623ed84",
"2a0374101a8098a48c08dbe981cae0eab767c682d5d212a377fc81d1f0bbc6aa",
"7a8b2c2a670f993db11c350fc0fa1c48bf4960f5673101e2075378d3015f8e88",
"4144b654c2a3f37bccc6163fc7a4d377be1... | 1.02374 |
pubchem:977607 | COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1 | 16b36b2a038547f74dcd2b39f89d4a95743717efeccf948ed8ab5c3170389d6e | [
"O=C(OC1CCOC1=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12",
"CC(=O)Oc1ccccc1C(=O)OCCN=C1NS(=O)(=O)c2ccccc21",
"O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCCC1",
"O=C(COc1cccc2c1CCNC2=O)NC1CCCCC1",
"CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1",
"COc1cc2ccc(C(C)=O)cc2cc1OC",
"CCc1cc(=O)oc2c(CNCc3ccc(OC)cc3OC)c(O)c(Cl)cc1... | [
"17f8e6c1a7e77eff9848d66e09ed18ad8feccfc4146a250e369f45214124b0e7",
"7c94d9086bd843080808d28c82e85e3cacf5eecf0020af32281b6ea55623ed84",
"2a0374101a8098a48c08dbe981cae0eab767c682d5d212a377fc81d1f0bbc6aa",
"7a8b2c2a670f993db11c350fc0fa1c48bf4960f5673101e2075378d3015f8e88",
"4144b654c2a3f37bccc6163fc7a4d377be1... | 1.023445 |
pubchem:977607 | COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1 | 16b36b2a038547f74dcd2b39f89d4a95743717efeccf948ed8ab5c3170389d6e | [
"COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C",
"COc1ccc(CCn2nnc(-c3ccc(NC(C)=O)c(Cl)c3)n2)cc1",
"CN(C)C=NC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1",
"C=CCSc1nc2c(c(-c3ccsc3)c1C#N)CN(C)CC2",
"Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccco3)cnn2c1C",
"CCOc1ccc(Nc2oc(-c3cccc(Cl)c3)nc2C#N)cc1",
"COc1ccnc(N2CCN(c3cccc(C(F)(F)F)... | [
"29e2db14847b5b99f1a42d8f55f3f647e1d02ca1bea7df96149b512d96ee517f",
"dbf0281cb2267c31e5bc268d548a60c77576e2c7b89f457cfc969dc83789637c",
"fb8c4e2ed5dd2911de0de32f43cdadce807a1088f196c3c145d5c2189e2adbac",
"3db91841f4bb7e5386fbc76cd5e865352b31f72da340712fb220f07211d141c1",
"ef76b194fbafb6849489e3b80c1b44a0538... | 1.023445 |
pubchem:977607 | O=C(NCc1ccccn1)c1coc(=O)c(Br)c1 | d242c0ac6733bba1c29ea03088832f9f2544fc8b8ee0925eec188091c079a57c | [
"COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C",
"COc1ccc(CCn2nnc(-c3ccc(NC(C)=O)c(Cl)c3)n2)cc1",
"CN(C)C=NC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1",
"C=CCSc1nc2c(c(-c3ccsc3)c1C#N)CN(C)CC2",
"Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccco3)cnn2c1C",
"CCOc1ccc(Nc2oc(-c3cccc(Cl)c3)nc2C#N)cc1",
"COc1ccnc(N2CCN(c3cccc(C(F)(F)F)... | [
"29e2db14847b5b99f1a42d8f55f3f647e1d02ca1bea7df96149b512d96ee517f",
"dbf0281cb2267c31e5bc268d548a60c77576e2c7b89f457cfc969dc83789637c",
"fb8c4e2ed5dd2911de0de32f43cdadce807a1088f196c3c145d5c2189e2adbac",
"3db91841f4bb7e5386fbc76cd5e865352b31f72da340712fb220f07211d141c1",
"ef76b194fbafb6849489e3b80c1b44a0538... | 1.023227 |
pubchem:977607 | O=C(NCc1ccccn1)c1coc(=O)c(Br)c1 | d242c0ac6733bba1c29ea03088832f9f2544fc8b8ee0925eec188091c079a57c | [
"COc1ccc(NC(=O)Cc2c(SC)c3ccccc3n2Cc2ccccc2)cc1",
"O=C(NN(Cc1ccccc1)Cc1ccccc1)c1ccccc1",
"COc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)cc1OC",
"O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)c(Cl)c1)C1CC1",
"CCCCCCC1CCC(C(=O)Nn2c(C)nc3ccccc3c2=O)CC1",
"CCOc1ccc(C(=O)NCC(=O)Nc2cc(C)ccn2)cc1OCC",
"Cc1cccc(CN2C(=O)CSc3ccc(C(=O)... | [
"d600f3da66d8eaa36a89057ed427abddfdab87a43276fc5d2f9ac906c879cba5",
"49edbc7a55645c0ab50a648c2aac1b879dfb1541c0be92619cbda4e15eb257e8",
"7e5e1eaa83b2aca17f857b1bdfdebf06a13cdf8dd8ba03504495201940f41b6f",
"c95dd990bd65d0e3d9a6b12658b82beff5fc80229a8c2e2effa6b6ce65ddd68b",
"5b29c2287b1382c5c21790209528dd59585... | 1.023227 |
pubchem:977607 | CCOc1ccc(-c2nnn(CC(=O)Nc3ccccc3OC)n2)cc1OCC | e8a8a11d5236af27654a9a84a6acbb7c974d25cea4281c63e373c0793d50b3b5 | [
"COc1ccc(NC(=O)Cc2c(SC)c3ccccc3n2Cc2ccccc2)cc1",
"O=C(NN(Cc1ccccc1)Cc1ccccc1)c1ccccc1",
"COc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)cc1OC",
"O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)c(Cl)c1)C1CC1",
"CCCCCCC1CCC(C(=O)Nn2c(C)nc3ccccc3c2=O)CC1",
"CCOc1ccc(C(=O)NCC(=O)Nc2cc(C)ccn2)cc1OCC",
"Cc1cccc(CN2C(=O)CSc3ccc(C(=O)... | [
"d600f3da66d8eaa36a89057ed427abddfdab87a43276fc5d2f9ac906c879cba5",
"49edbc7a55645c0ab50a648c2aac1b879dfb1541c0be92619cbda4e15eb257e8",
"7e5e1eaa83b2aca17f857b1bdfdebf06a13cdf8dd8ba03504495201940f41b6f",
"c95dd990bd65d0e3d9a6b12658b82beff5fc80229a8c2e2effa6b6ce65ddd68b",
"5b29c2287b1382c5c21790209528dd59585... | 1.023012 |
pubchem:977607 | CCOc1ccc(-c2nnn(CC(=O)Nc3ccccc3OC)n2)cc1OCC | e8a8a11d5236af27654a9a84a6acbb7c974d25cea4281c63e373c0793d50b3b5 | [
"c1ccc(Oc2ccccc2-c2cc(NCCc3cccnc3)n3nccc3n2)cc1",
"COc1ccc(C(O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"COC(=O)Cn1cc(C#N)c2ccccc21",
"CC(C)CC(=O)Nc1cccc(-c2nc3ncccc3o2)c1",
"CN1CCCC1CCNC1C2CC3CC(C2)CC1C3",
"C=C(C)Cn1c(=O)n(CC2CS2)c2ccccc21",
"Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NN)n2)cc1"
] | [
"a818e5e735bf294eefe71723ca06cfd755c4f1842d1ab9899d3593894d309a0b",
"10f9987188b894ea3997e138e5bbe9ec3ef26484a0788efff174461fd2800f3b",
"884e5472363025ed9f135e1e711547c71309a163289ec23c8e5dc9b1f9930449",
"8a3463e546cb7287f9bc09615d8dff5a80223515164419bfb599f68ddd85df6b",
"ea1d46f3a54899e7a62587dfe5306cd6268... | 1.023012 |
pubchem:977607 | C=C(C)C1Cc2c(C)nn(-c3cccc4cccnc34)c2C1 | 5e2f29445289c0e1328c2564a8e4b7906ea11e3af5d694bf3cf43f4babb4d956 | [
"c1ccc(Oc2ccccc2-c2cc(NCCc3cccnc3)n3nccc3n2)cc1",
"COc1ccc(C(O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"COC(=O)Cn1cc(C#N)c2ccccc21",
"CC(C)CC(=O)Nc1cccc(-c2nc3ncccc3o2)c1",
"CN1CCCC1CCNC1C2CC3CC(C2)CC1C3",
"C=C(C)Cn1c(=O)n(CC2CS2)c2ccccc21",
"Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NN)n2)cc1"
] | [
"a818e5e735bf294eefe71723ca06cfd755c4f1842d1ab9899d3593894d309a0b",
"10f9987188b894ea3997e138e5bbe9ec3ef26484a0788efff174461fd2800f3b",
"884e5472363025ed9f135e1e711547c71309a163289ec23c8e5dc9b1f9930449",
"8a3463e546cb7287f9bc09615d8dff5a80223515164419bfb599f68ddd85df6b",
"ea1d46f3a54899e7a62587dfe5306cd6268... | 1.022593 |
pubchem:977607 | C=C(C)C1Cc2c(C)nn(-c3cccc4cccnc34)c2C1 | 5e2f29445289c0e1328c2564a8e4b7906ea11e3af5d694bf3cf43f4babb4d956 | [
"O=C(CC1SC2=NCCN2C1=O)Nc1ccc(Br)cc1",
"CCOC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O",
"CCOc1ccc(NC(=O)C(NC(=O)OCc2ccccc2)[C@@H](C)CC)cc1",
"O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1cccc(C(F)(F)F)c1",
"O=C(NNC1CCN(Cc2ccccc2)CC1)c1ccccc1",
"O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl",
"NC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O... | [
"be7468013d977fcfae419bf3860431610806436beb49fc61ce3301c22af1160e",
"6a4411dedb05ac035db9775cfebea0c38757969f0228e9a8bd244b95dbbe38b7",
"a05738bf583b119f39ce6fd913cbaeddea5039cb8e4ec287737ef7f2c069b457",
"0a2c5a797f690856ac85deb4cd4a38c5f86dd8c71c0abee29a86509a199e4a50",
"22f6f7b972b9e4a65247aaa3ac18ca915ca... | 1.022593 |
pubchem:987 | Cc1ccc(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]3C)c1=N2 | 1826912373f718c2f013b5df7c6d7b7cf6d7b59e26902733c2eb065967a7891d | [
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"CC(=O)Nc1ccccc1",
"OCCOCCO",
"C=CC(=O)CC",
"CCCCOCC1CO1",
"Oc1c(Cl)cc(Cl)cc1Cl",
"Nc1ccccc1C(=O)O"
] | [
"032856a2a8e6c7cfb1f428d143a83edc4e19224472ed550d2c42b4f6f312fd1f",
"e9d92b28db6a4f52cbe38d1d60054c0c44e1e1cfd42a3e033abf28f22cdbb358",
"477a991370ddfc4b0ab08f657510523fb33542a1280ac62eb56732088f816278",
"7154099b643037c3bce6044e292e70cbc475edcd93ec394eabdf4436c70caa1a",
"29f7dad58bd0f763314936d000a6db0128e... | 1.346654 |
pubchem:987 | Cc1ccc(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]3C)c1=N2 | 1826912373f718c2f013b5df7c6d7b7cf6d7b59e26902733c2eb065967a7891d | [
"COc1ccc(C=O)cc1OC",
"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
"O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1",
"O=S(=O)(Cl)c1ccccc1",
"CC(=O)OCCC(C)C",
"CCc1ccccc1O",
"CN(C)C(=O)Nc1cccc(C(F)(F)F)c1"
] | [
"bf65008b0eb8ac14936653b69d0f1ab5a413962ed5759555cd743eaf2ce8d7d6",
"8b6a078c20df8c97eaeb581b4c52931eb6e1c86d71f32c0714da3023da02626d",
"48d869a96ab977347bca6cc0fcb9dda5d94e8e2b9ded0b1239dd17458484559f",
"66a637c9bf28ff0fff86116e716bd382731a39bb47131d4299684d85549bafa1",
"f88f7d9fa3a03a04d0bd1e45482e47c3bb0... | 1.346654 |
pubchem:987 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 18e648080bb1e4e58a35f6c24795e6daad3a7befab86fcd9bf86e69ff40c0a9f | [
"COc1ccc(C=O)cc1OC",
"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
"O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1",
"O=S(=O)(Cl)c1ccccc1",
"CC(=O)OCCC(C)C",
"CCc1ccccc1O",
"CN(C)C(=O)Nc1cccc(C(F)(F)F)c1"
] | [
"bf65008b0eb8ac14936653b69d0f1ab5a413962ed5759555cd743eaf2ce8d7d6",
"8b6a078c20df8c97eaeb581b4c52931eb6e1c86d71f32c0714da3023da02626d",
"48d869a96ab977347bca6cc0fcb9dda5d94e8e2b9ded0b1239dd17458484559f",
"66a637c9bf28ff0fff86116e716bd382731a39bb47131d4299684d85549bafa1",
"f88f7d9fa3a03a04d0bd1e45482e47c3bb0... | 1.316667 |
pubchem:987 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 18e648080bb1e4e58a35f6c24795e6daad3a7befab86fcd9bf86e69ff40c0a9f | [
"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",
"ClC(Cl)Cl",
"CC1=CCC2CC1C2(C)C",
"CCC(C)O",
"Nc1nc2ccccc2[nH]1",
"O=[N+]([O-])c1cccc(Cl)c1",
"Cc1cccc(C(=O)O)c1[N+](=O)[O-]"
] | [
"d61d8581e62f0a0932634ccf4806359ef4339333a7ddae0cb7e8eda538d9551a",
"eed613903157d0527b1068ea8a12c7d27d040778512fa9dac5346f78818e66b7",
"52efc7a5fff94e449efe07d1ff5b07aa6fbc62874c7238c0d782e0ccd450bed0",
"6c20e777b174e2eaa2153c543ca353bea277bb7ffc8bdf5221ca57b607ff5072",
"02695ba9b892f5af6f7190fcac5ed1f5510... | 1.316667 |
pubchem:987 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"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",
"ClC(Cl)Cl",
"CC1=CCC2CC1C2(C)C",
"CCC(C)O",
"Nc1nc2ccccc2[nH]1",
"O=[N+]([O-])c1cccc(Cl)c1",
"Cc1cccc(C(=O)O)c1[N+](=O)[O-]"
] | [
"d61d8581e62f0a0932634ccf4806359ef4339333a7ddae0cb7e8eda538d9551a",
"eed613903157d0527b1068ea8a12c7d27d040778512fa9dac5346f78818e66b7",
"52efc7a5fff94e449efe07d1ff5b07aa6fbc62874c7238c0d782e0ccd450bed0",
"6c20e777b174e2eaa2153c543ca353bea277bb7ffc8bdf5221ca57b607ff5072",
"02695ba9b892f5af6f7190fcac5ed1f5510... | 1.313332 |
pubchem:987 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"O=C1CCc2ccccc2O1",
"CCOc1ccc(NC(C)=O)cc1N",
"O=C(Cl)c1ccccc1[N+](=O)[O-]",
"CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C",
"Nc1ccc([N+](=O)[O-])cc1",
"O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O",
"O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12"
] | [
"0d99afdbd9fe6caf02a73b06372479b80f947e0d0ecf10fd3511b24804f4e925",
"0fe7958be29e487c06f9b59ea5da98edf052e4a59ad9fbc57b67ab344774db43",
"2370db913b18aa019c6768541a7e502372cfcec2c1b2b67d8e17ee598723baf6",
"5f25389ce1fe23373e5aa0e39afb9079a5662ae293f146c29db225a0891ba71c",
"7e9b3047668bd8d4035f4a911e5606ec2e7... | 1.313332 |
pubchem:987 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"O=C1CCc2ccccc2O1",
"CCOc1ccc(NC(C)=O)cc1N",
"O=C(Cl)c1ccccc1[N+](=O)[O-]",
"CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C",
"Nc1ccc([N+](=O)[O-])cc1",
"O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O",
"O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12"
] | [
"0d99afdbd9fe6caf02a73b06372479b80f947e0d0ecf10fd3511b24804f4e925",
"0fe7958be29e487c06f9b59ea5da98edf052e4a59ad9fbc57b67ab344774db43",
"2370db913b18aa019c6768541a7e502372cfcec2c1b2b67d8e17ee598723baf6",
"5f25389ce1fe23373e5aa0e39afb9079a5662ae293f146c29db225a0891ba71c",
"7e9b3047668bd8d4035f4a911e5606ec2e7... | 1.309999 |
pubchem:987 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"O=C(O)c1ccc(O)cc1O",
"Cc1ccc(N)c([N+](=O)[O-])c1",
"CC(=O)Oc1ccccc1C(=O)O",
"O=C(O)COc1ccc(Cl)cc1Cl",
"O=C(OCc1ccccc1)c1ccccc1O",
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2",
"N#CC(=N)C(N)C#N"
] | [
"10fa9f467d7eaad80827f2123d203350d7b28d5500342ebbf50ffa3fa44da128",
"01f4860b66e6fe03df18cc73e4d0a32837fb55965602ac294be59c8ba89cfe40",
"56de9fefcf1645df78a35f02ff437bcf080afd064ee8d85dd7e9a2c5c5e7b6db",
"d49a1a035d4ba740af2d86cd9a6f3e28f01e97e6436e162aa53a8691c58c6453",
"77ad96473338f5ef2fa065355b14da5d1a1... | 1.309999 |
pubchem:987 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"O=C(O)c1ccc(O)cc1O",
"Cc1ccc(N)c([N+](=O)[O-])c1",
"CC(=O)Oc1ccccc1C(=O)O",
"O=C(O)COc1ccc(Cl)cc1Cl",
"O=C(OCc1ccccc1)c1ccccc1O",
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2",
"N#CC(=N)C(N)C#N"
] | [
"10fa9f467d7eaad80827f2123d203350d7b28d5500342ebbf50ffa3fa44da128",
"01f4860b66e6fe03df18cc73e4d0a32837fb55965602ac294be59c8ba89cfe40",
"56de9fefcf1645df78a35f02ff437bcf080afd064ee8d85dd7e9a2c5c5e7b6db",
"d49a1a035d4ba740af2d86cd9a6f3e28f01e97e6436e162aa53a8691c58c6453",
"77ad96473338f5ef2fa065355b14da5d1a1... | 1.306669 |
pubchem:987 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"O=C(O)c1ccc(CO)o1",
"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
"CCCCC(CC)CO",
"CC(C)N(C)C",
"CC(C)(O)C(=O)O",
"NC(=O)NC(N)=O",
"C=C(Cl)CCl"
] | [
"b44a14a9a92d6e73848ebbced9b629c5c87137ce064c54d8e64e7013d319518c",
"55be8531a4c77e10ae257b6ac5380265c405c238471ba6e57b8e0266404ff82f",
"69116bef4645b8d67cd2cec7b613ea7a3b2cc0cb36399805a4f98929a49252d0",
"3a9ba55e420e7f30baf1a837e3655ccfff0d73e04ad3dfc8c63d73dc9ecfd860",
"f2fa28551043e655ab3964a343b777c429e... | 1.306669 |
pubchem:987 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 55034b9dfd025da9ba753f92a9c67764836dc7b117a8e8cb48cd54f08ec24a22 | [
"O=C(O)c1ccc(CO)o1",
"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
"CCCCC(CC)CO",
"CC(C)N(C)C",
"CC(C)(O)C(=O)O",
"NC(=O)NC(N)=O",
"C=C(Cl)CCl"
] | [
"b44a14a9a92d6e73848ebbced9b629c5c87137ce064c54d8e64e7013d319518c",
"55be8531a4c77e10ae257b6ac5380265c405c238471ba6e57b8e0266404ff82f",
"69116bef4645b8d67cd2cec7b613ea7a3b2cc0cb36399805a4f98929a49252d0",
"3a9ba55e420e7f30baf1a837e3655ccfff0d73e04ad3dfc8c63d73dc9ecfd860",
"f2fa28551043e655ab3964a343b777c429e... | 1.303333 |
pubchem:987 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 55034b9dfd025da9ba753f92a9c67764836dc7b117a8e8cb48cd54f08ec24a22 | [
"CC(C)NCC(O)COc1cccc2ccccc12",
"CCCCCCCCCCCCC1CO1",
"Cc1cccc(O)c1C",
"CCCCCl",
"IC(I)I",
"CC(=O)O[C@@H]1CC(C)=C2[C@H]1[C@H](C)CC[C@H]2/C=C(\\C)C(=O)O",
"COCCOC(=O)c1ccccc1C(=O)OCCOC"
] | [
"c83fe2575b52094e5aaae5b87a3d2190deeb591dd081d29e922b35745c847bbd",
"92908f16380fb1ce1a1102bcfcaeb36d9f0ccd200f2e3986fad1fdbe65531736",
"3fe4f7d6709bf3a394fafa2474cd1a53e0f1e932f7112d75363bf42570b0dcc8",
"0e5b85e03bd6c35acc96430e0945e1d04c1de6c6eadb4d26e8a9de9bdd20796d",
"9a1f243b4f4d9ae8d9b5e1660856b02d0dc... | 1.303333 |
pubchem:987 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"CC(C)NCC(O)COc1cccc2ccccc12",
"CCCCCCCCCCCCC1CO1",
"Cc1cccc(O)c1C",
"CCCCCl",
"IC(I)I",
"CC(=O)O[C@@H]1CC(C)=C2[C@H]1[C@H](C)CC[C@H]2/C=C(\\C)C(=O)O",
"COCCOC(=O)c1ccccc1C(=O)OCCOC"
] | [
"c83fe2575b52094e5aaae5b87a3d2190deeb591dd081d29e922b35745c847bbd",
"92908f16380fb1ce1a1102bcfcaeb36d9f0ccd200f2e3986fad1fdbe65531736",
"3fe4f7d6709bf3a394fafa2474cd1a53e0f1e932f7112d75363bf42570b0dcc8",
"0e5b85e03bd6c35acc96430e0945e1d04c1de6c6eadb4d26e8a9de9bdd20796d",
"9a1f243b4f4d9ae8d9b5e1660856b02d0dc... | 1.303333 |
pubchem:987 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"CC(=O)OC(C(=O)c1ccccc1)c1ccccc1",
"Nc1ccc([N+](=O)[O-])cc1O",
"CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1",
"CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl",
"CC(C=O)Cc1ccc(C(C)(C)C)cc1",
"c1ccc2ccccc2c1",
"CCCCCCCCC1CO1"
] | [
"e5fdd17e9097a896e45f99c54f4a218b3ccf1a57d9a2a6407092cd2bdb5491f5",
"9d8f7b1b8c37c199a96b4ea34b446ac5d5ee701e006c2dd840daf1dab514b00f",
"31dccaa1d79acf9a49ca8257a130dc76027e051d4f626afada8b18fa6e32b743",
"3251b8aabe55928f1c2518a8cb32a6d1e430b93a626ae9ce42fcddb13c9ce64c",
"b79643ec58c04266ad05571f11f1f5cbc1f... | 1.303333 |
pubchem:987 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"CC(=O)OC(C(=O)c1ccccc1)c1ccccc1",
"Nc1ccc([N+](=O)[O-])cc1O",
"CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1",
"CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl",
"CC(C=O)Cc1ccc(C(C)(C)C)cc1",
"c1ccc2ccccc2c1",
"CCCCCCCCC1CO1"
] | [
"e5fdd17e9097a896e45f99c54f4a218b3ccf1a57d9a2a6407092cd2bdb5491f5",
"9d8f7b1b8c37c199a96b4ea34b446ac5d5ee701e006c2dd840daf1dab514b00f",
"31dccaa1d79acf9a49ca8257a130dc76027e051d4f626afada8b18fa6e32b743",
"3251b8aabe55928f1c2518a8cb32a6d1e430b93a626ae9ce42fcddb13c9ce64c",
"b79643ec58c04266ad05571f11f1f5cbc1f... | 1.300001 |
pubchem:987 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"CCN(N=O)C(N)=O",
"NC1CCC(CC2CCC(N)CC2)CC1",
"Clc1ccccc1",
"NC(=O)c1ccccc1",
"C=C(C)OC(C)=O",
"Nc1nc2ccc([N+](=O)[O-])cc2s1",
"Oc1c(Br)cc(Br)cc1Br"
] | [
"bab7bb4aa0249bfdedd719a4d3239154ae6dbae8b201699ddefdb3466c7cf645",
"5cc56acdc03c885dfd64f905dae9cc01a8c98ad09586bd3426a940eb72459248",
"48220ac360214204c95074690c593650c1e889f551ec7b9bd17a27676259e45d",
"938a783c4e867ddf7fcd0341a56a9792e1a4e27acd23686df1a448dc0aaf1087",
"c81985d667bb4e9772b97d927f7f7f6af90... | 1.300001 |
pubchem:987 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"CCN(N=O)C(N)=O",
"NC1CCC(CC2CCC(N)CC2)CC1",
"Clc1ccccc1",
"NC(=O)c1ccccc1",
"C=C(C)OC(C)=O",
"Nc1nc2ccc([N+](=O)[O-])cc2s1",
"Oc1c(Br)cc(Br)cc1Br"
] | [
"bab7bb4aa0249bfdedd719a4d3239154ae6dbae8b201699ddefdb3466c7cf645",
"5cc56acdc03c885dfd64f905dae9cc01a8c98ad09586bd3426a940eb72459248",
"48220ac360214204c95074690c593650c1e889f551ec7b9bd17a27676259e45d",
"938a783c4e867ddf7fcd0341a56a9792e1a4e27acd23686df1a448dc0aaf1087",
"c81985d667bb4e9772b97d927f7f7f6af90... | 1.293333 |
pubchem:987 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"O=NN1CCCCC1",
"Cc1ccco1",
"CC(C)(C)OOC(C)(C)C",
"Nc1cccc(O)c1",
"CC(CCl)OC(C)CCl",
"C=C(C)C(=O)OCCCCCCCCCC",
"Cn1c(=O)c2[nH]cnc2n(C)c1=O"
] | [
"bd8014e5364573629f502823336801cd56763a985fe951a58bd2eab974605505",
"35be47f042d874ec92f55f325242414173707c6a08c8e174c04689673a69df53",
"4e2a5ac8cf39409984448bcabb2a97ebc154bb1daa0354188dd06453f82eebb1",
"34cab2c18efe63ab441c99487051efa8a9e1a40ce0b43c12e843be83625e655a",
"d57fa3e8a552681ca39af1cd90d10c512b7... | 1.293333 |
pubchem:987 | CN(C)c1ccc(N=O)cc1 | 9b872a79fad4eab7c78f4535051fe00a3c5832e19bcf0e810523b3ce35b5380d | [
"O=NN1CCCCC1",
"Cc1ccco1",
"CC(C)(C)OOC(C)(C)C",
"Nc1cccc(O)c1",
"CC(CCl)OC(C)CCl",
"C=C(C)C(=O)OCCCCCCCCCC",
"Cn1c(=O)c2[nH]cnc2n(C)c1=O"
] | [
"bd8014e5364573629f502823336801cd56763a985fe951a58bd2eab974605505",
"35be47f042d874ec92f55f325242414173707c6a08c8e174c04689673a69df53",
"4e2a5ac8cf39409984448bcabb2a97ebc154bb1daa0354188dd06453f82eebb1",
"34cab2c18efe63ab441c99487051efa8a9e1a40ce0b43c12e843be83625e655a",
"d57fa3e8a552681ca39af1cd90d10c512b7... | 1.289999 |
pubchem:987 | CN(C)c1ccc(N=O)cc1 | 9b872a79fad4eab7c78f4535051fe00a3c5832e19bcf0e810523b3ce35b5380d | [
"CCN(CC)c1cccc(O)c1",
"COc1ccc2[nH]cc(CCNC(C)=O)c2c1",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl",
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",
"Cc1ncc([N+](=O)[O-])n1CCO",
"O=C(Oc1ccccc1)c1ccccc1O",
"CC(C)NCC(O)c1ccc(O)c(O)c1"
] | [
"2566612834e3392f04bacd8c9f160d382f062101d4549b30bf3c424c92bb47d9",
"6a010f61d3933e3e5f720e52f2a0cb0da9b0188982c60053a8bce708a81b2d3c",
"9ff20ac775739a1258c758c83bb31f861f8452b6e1965b5eefca34aec56135ec",
"9176053c0500afac68068a2b36ff748470bb6e99204f5c8ef0e5cb3954d009ba",
"60dc8c5e293285a94c768edb90611710130... | 1.289999 |
pubchem:987 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"CCN(CC)c1cccc(O)c1",
"COc1ccc2[nH]cc(CCNC(C)=O)c2c1",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl",
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",
"Cc1ncc([N+](=O)[O-])n1CCO",
"O=C(Oc1ccccc1)c1ccccc1O",
"CC(C)NCC(O)c1ccc(O)c(O)c1"
] | [
"2566612834e3392f04bacd8c9f160d382f062101d4549b30bf3c424c92bb47d9",
"6a010f61d3933e3e5f720e52f2a0cb0da9b0188982c60053a8bce708a81b2d3c",
"9ff20ac775739a1258c758c83bb31f861f8452b6e1965b5eefca34aec56135ec",
"9176053c0500afac68068a2b36ff748470bb6e99204f5c8ef0e5cb3954d009ba",
"60dc8c5e293285a94c768edb90611710130... | 1.286667 |
pubchem:987 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"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",
"Nc1cc(Cl)c([N+](=O)[O-])cc1O",
"C=CC(=O)NCNC(=O)C=C",
"CCC#N"
] | [
"c2d9e360545b7b0fd9826f3ce30a6b9efab325d3511c11a028f2021aaab0fa4d",
"629c7410c9977c9fe4abed7fd380eefcc3d4364955245873c6daf7a2f5925a17",
"735ca12353622aece761855a3cc38e1ac5ca2cda0717cf4c6fb353088051e886",
"2d2955164b2abb24fd44e54345c9ac86487cc7fd3ca9e7c1811cbb6cd38eed04",
"4fc57077fcdbee2ece2cca7fe6b0d6a2f09... | 1.286667 |
pubchem:987 | CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O | f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9 | [
"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",
"Nc1cc(Cl)c([N+](=O)[O-])cc1O",
"C=CC(=O)NCNC(=O)C=C",
"CCC#N"
] | [
"c2d9e360545b7b0fd9826f3ce30a6b9efab325d3511c11a028f2021aaab0fa4d",
"629c7410c9977c9fe4abed7fd380eefcc3d4364955245873c6daf7a2f5925a17",
"735ca12353622aece761855a3cc38e1ac5ca2cda0717cf4c6fb353088051e886",
"2d2955164b2abb24fd44e54345c9ac86487cc7fd3ca9e7c1811cbb6cd38eed04",
"4fc57077fcdbee2ece2cca7fe6b0d6a2f09... | 1.286667 |
pubchem:987 | CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O | f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9 | [
"CC(=O)Nc1cccc(O)c1",
"O=Cc1ccc(C(=O)O)cc1",
"c1ccc2c(c1)c1cccc3ccc4cccc2c4c31",
"NNC(N)=O",
"CCCCC(CC)CN",
"O=[N+]([O-])c1cccc2ccccc12",
"O[C@@H]([C@H](O)[C@@H](O)CBr)[C@@H](O)CBr"
] | [
"45d0be4a0ec9014e61273905a2c6818210beaf26ec550d86608a3f0c42a3e40e",
"25e1330adbe7e7d78953c03baac541dbb2f404cb8e2ced002289c7576c399728",
"11f85933b68887bb7517d0ed6dae909c4032060de34ef476958613223c7b3f80",
"2643958d2c17d7afdd111ccd9b96931dceb5cf1b0b3154afa2655793ca1ed313",
"a34999d903fbd995d1ed4ce6aedc41c37f5... | 1.286667 |
pubchem:987 | O=C(CCl)c1ccc(Cl)cc1Cl | a6773e0a63bff945fb02be14ea2d44ec4d2cb89ba7244ead1a2917393441d7d7 | [
"CC(=O)Nc1cccc(O)c1",
"O=Cc1ccc(C(=O)O)cc1",
"c1ccc2c(c1)c1cccc3ccc4cccc2c4c31",
"NNC(N)=O",
"CCCCC(CC)CN",
"O=[N+]([O-])c1cccc2ccccc12",
"O[C@@H]([C@H](O)[C@@H](O)CBr)[C@@H](O)CBr"
] | [
"45d0be4a0ec9014e61273905a2c6818210beaf26ec550d86608a3f0c42a3e40e",
"25e1330adbe7e7d78953c03baac541dbb2f404cb8e2ced002289c7576c399728",
"11f85933b68887bb7517d0ed6dae909c4032060de34ef476958613223c7b3f80",
"2643958d2c17d7afdd111ccd9b96931dceb5cf1b0b3154afa2655793ca1ed313",
"a34999d903fbd995d1ed4ce6aedc41c37f5... | 1.273333 |
pubchem:987 | O=C(CCl)c1ccc(Cl)cc1Cl | a6773e0a63bff945fb02be14ea2d44ec4d2cb89ba7244ead1a2917393441d7d7 | [
"COC(=O)c1ccccc1C(=O)OC",
"CCNC(=S)NCC",
"C1CCC(NC2CCCCC2)CC1",
"O=[N+]([O-])c1ccccc1Nc1ccccc1",
"Clc1ccc(Cl)c(Cl)c1Cl",
"CCN(CC)c1ccc2c(C)cc(=O)oc2c1",
"CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1"
] | [
"5436efd2c32d3c39b2a7635426c03dbf7a6e81bcd1531f1096b3c8d453ad5dc9",
"b7a6633adc491b9a36aa1cd79b62351292f48ecc115fbda24e18357aea1ab499",
"a9ce389b4f23847291c44fe95fcbff2d056884e5abecc240e89d4d5eb61155ce",
"c0db04e20a0b3cfb20c852c9d4d89f3dba936143ee0bd29470f5e0b758d260a1",
"c31388593dee8da92732f715131808e798f... | 1.273333 |
pubchem:987 | Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2 | 45488c918a9af7e4ccd0b856ba99150026ebf3c826f0e88e2754eb9d21ad564d | [
"COC(=O)c1ccccc1C(=O)OC",
"CCNC(=S)NCC",
"C1CCC(NC2CCCCC2)CC1",
"O=[N+]([O-])c1ccccc1Nc1ccccc1",
"Clc1ccc(Cl)c(Cl)c1Cl",
"CCN(CC)c1ccc2c(C)cc(=O)oc2c1",
"CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1"
] | [
"5436efd2c32d3c39b2a7635426c03dbf7a6e81bcd1531f1096b3c8d453ad5dc9",
"b7a6633adc491b9a36aa1cd79b62351292f48ecc115fbda24e18357aea1ab499",
"a9ce389b4f23847291c44fe95fcbff2d056884e5abecc240e89d4d5eb61155ce",
"c0db04e20a0b3cfb20c852c9d4d89f3dba936143ee0bd29470f5e0b758d260a1",
"c31388593dee8da92732f715131808e798f... | 1.273333 |
pubchem:987 | Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2 | 45488c918a9af7e4ccd0b856ba99150026ebf3c826f0e88e2754eb9d21ad564d | [
"CC(O)COC(C)(C)C",
"Nc1ccc(-c2ccccc2)cc1",
"CC(=O)c1cc(C)oc1C",
"c1ccc(SCCSc2ccccc2)cc1",
"C=CCCl",
"NC(=O)/N=N/C(N)=O",
"CCCCCOC(=O)c1ccccc1C(=O)OCCCCC"
] | [
"9e3fb4383c650d3bcb62d505e75f5509fdbddf169abc0f7bcc7f903b77b26c3a",
"4415d6ae6cfb96323491554f426f2394dff1ea35866761480ecc8e88bbbf7c7c",
"9cac6edef83cf9a535467f1faad681e3dd18e5058d32d63375dc274bffa89ab4",
"a15021c5b97e5a37dd7084f40a27958015e447a5d1e25721035b1c2845abc8d9",
"e19d9ad75946bebace4eceb9878c5a9bd24... | 1.273333 |
pubchem:987 | C[Hg]Cl | b97e715af1205e7384c5761edead78ac42d6330832f3f17056ba9ca4604ab181 | [
"CC(O)COC(C)(C)C",
"Nc1ccc(-c2ccccc2)cc1",
"CC(=O)c1cc(C)oc1C",
"c1ccc(SCCSc2ccccc2)cc1",
"C=CCCl",
"NC(=O)/N=N/C(N)=O",
"CCCCCOC(=O)c1ccccc1C(=O)OCCCCC"
] | [
"9e3fb4383c650d3bcb62d505e75f5509fdbddf169abc0f7bcc7f903b77b26c3a",
"4415d6ae6cfb96323491554f426f2394dff1ea35866761480ecc8e88bbbf7c7c",
"9cac6edef83cf9a535467f1faad681e3dd18e5058d32d63375dc274bffa89ab4",
"a15021c5b97e5a37dd7084f40a27958015e447a5d1e25721035b1c2845abc8d9",
"e19d9ad75946bebace4eceb9878c5a9bd24... | 1.27 |
pubchem:987 | C[Hg]Cl | b97e715af1205e7384c5761edead78ac42d6330832f3f17056ba9ca4604ab181 | [
"O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O",
"N#CCc1ccccc1[N+](=O)[O-]",
"CCCCC(=O)Cl",
"c1ccc2scnc2c1",
"CCCCNCC",
"O=NN(O)c1ccccc1",
"O=[N+]([O-])c1ccc2[nH]cnc2c1"
] | [
"2facf54b6c6c78abc0812a0abcd8ea2dd37dbf5a2516e5cd17d70ed5997c5a30",
"4fe12453e66c8b0ccddac6ad7d324ed1eba331012b552c597fafd19015e988b4",
"50ea4fa508fd27b1e621d4c43eac4906b1a6ad7f2df54939c8c5b4e7d4650b96",
"5a0630b242bf5e7865cbf5267e5f07723018c2682557fe381ad951c90a3e9cc7",
"0c6f9d6bc0b8a46f4c07664d2054bae5c0b... | 1.27 |
pubchem:987 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O",
"N#CCc1ccccc1[N+](=O)[O-]",
"CCCCC(=O)Cl",
"c1ccc2scnc2c1",
"CCCCNCC",
"O=NN(O)c1ccccc1",
"O=[N+]([O-])c1ccc2[nH]cnc2c1"
] | [
"2facf54b6c6c78abc0812a0abcd8ea2dd37dbf5a2516e5cd17d70ed5997c5a30",
"4fe12453e66c8b0ccddac6ad7d324ed1eba331012b552c597fafd19015e988b4",
"50ea4fa508fd27b1e621d4c43eac4906b1a6ad7f2df54939c8c5b4e7d4650b96",
"5a0630b242bf5e7865cbf5267e5f07723018c2682557fe381ad951c90a3e9cc7",
"0c6f9d6bc0b8a46f4c07664d2054bae5c0b... | 1.27 |
pubchem:987 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"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",
"CN(C)c1cccc(O)c1",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"CCCCCCCC(=O)Cl"
] | [
"ff4ce74394b03c34044da0d2d850289aadc9f9793ab3268401ef342710ea4c9a",
"ab3b6925b1179e1e8a8754557427deae58f64b35a6301320362cb25ea2181249",
"e4306a05b1e08d6e0ee1a097f98127ae6668c266ff5f77bd2b968f2124de9f5c",
"82dae6c0b763f97687272869b3c179365806fd4a441793e1198c4068ebdf56ae",
"5f552271021ec69da51259e6fe368c1a705... | 1.27 |
pubchem:987 | CCC(C)Nc1ccc(NC(C)CC)cc1 | 5fa6d750d3b17f2a0e53e5d260b9c3640aec07fdb11ea3c99876e34d63b30814 | [
"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",
"CN(C)c1cccc(O)c1",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"CCCCCCCC(=O)Cl"
] | [
"ff4ce74394b03c34044da0d2d850289aadc9f9793ab3268401ef342710ea4c9a",
"ab3b6925b1179e1e8a8754557427deae58f64b35a6301320362cb25ea2181249",
"e4306a05b1e08d6e0ee1a097f98127ae6668c266ff5f77bd2b968f2124de9f5c",
"82dae6c0b763f97687272869b3c179365806fd4a441793e1198c4068ebdf56ae",
"5f552271021ec69da51259e6fe368c1a705... | 1.27 |
pubchem:987 | CCC(C)Nc1ccc(NC(C)CC)cc1 | 5fa6d750d3b17f2a0e53e5d260b9c3640aec07fdb11ea3c99876e34d63b30814 | [
"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",
"Cc1ccccc1[N+](=O)[O-]",
"O=P(O)(OCc1ccccc1)OCc1ccccc1",
"Cc1ccc(N)cc1[N+](=O)[O-]"
] | [
"5a8db458484525860bfe75731a8a60c90781d457209a9e7c5b827611b8b427bb",
"dbda28347183c8af83a20552086b4e83a8e1fc72ca82155b8929e68a353260bb",
"49dd6ecd65687a053bae32a747c113cf5ee404d15de0db0b18247b3d159fcd2a",
"41bd4f603d4dd14908af11b9e31b2277146b77b3ff2a5b763ddb5181a19a1f3e",
"37e593b796c3089072ff1369e00bed14951... | 1.27 |
pubchem:987 | N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1 | b880a19706d9c37769ba9d465ad2b65823415d04168340ced6fddefc08b6409b | [
"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",
"Cc1ccccc1[N+](=O)[O-]",
"O=P(O)(OCc1ccccc1)OCc1ccccc1",
"Cc1ccc(N)cc1[N+](=O)[O-]"
] | [
"5a8db458484525860bfe75731a8a60c90781d457209a9e7c5b827611b8b427bb",
"dbda28347183c8af83a20552086b4e83a8e1fc72ca82155b8929e68a353260bb",
"49dd6ecd65687a053bae32a747c113cf5ee404d15de0db0b18247b3d159fcd2a",
"41bd4f603d4dd14908af11b9e31b2277146b77b3ff2a5b763ddb5181a19a1f3e",
"37e593b796c3089072ff1369e00bed14951... | 1.266667 |
pubchem:987 | N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1 | b880a19706d9c37769ba9d465ad2b65823415d04168340ced6fddefc08b6409b | [
"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-]",
"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]... | [
"8729a1ec63890e92fb74c1345324fdfca4db2658b26cae6272937e0f6e48e3e0",
"d3f0dfda002b80f7fb38e1256f6a604d30a9484201765bb2159ed461f558440a",
"3d5232120da40e5ba6a02b7f082b37815386f8f9936dad281733122410a4e8c8",
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"4502710bb9722f14ec418a50d8b4fa3d6d0... | 1.266667 |
pubchem:987 | CNc1ccc(O)cc1 | 508641f26506c3232faa10f0f8ffd9b1ded51497b61256f7ac382f9c27c92b4f | [
"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-]",
"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]... | [
"8729a1ec63890e92fb74c1345324fdfca4db2658b26cae6272937e0f6e48e3e0",
"d3f0dfda002b80f7fb38e1256f6a604d30a9484201765bb2159ed461f558440a",
"3d5232120da40e5ba6a02b7f082b37815386f8f9936dad281733122410a4e8c8",
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"4502710bb9722f14ec418a50d8b4fa3d6d0... | 1.266667 |
pubchem:987 | CNc1ccc(O)cc1 | 508641f26506c3232faa10f0f8ffd9b1ded51497b61256f7ac382f9c27c92b4f | [
"Nc1cccc(C(F)(F)F)c1",
"O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1",
"Cc1ccc(Cl)cc1",
"O=NN(CCO)CCO",
"CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2",
"C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1",
"Nc1cccc(Cl)c1"
] | [
"11b73c69ce386cd984b327901c89be9fe0d2646befc6e38fe002d26b39858bcb",
"ffc7cb155dc29aae0a926346fa8d605a7e248384453f7bbd692eff84402854fb",
"c87505c7f294f7429a12bd7a9d4ead1e46695f20b12f859f36061f5a4d2508d3",
"e95d4293f7d53ed14a57cd3ff29bc1cf137bde78c6ebf2b90aa51eec4e46b9b6",
"ee0accb9c1666196d9106ef8ebaeb581b9f... | 1.266667 |
pubchem:987 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 286e7f5a3b95a2ac95e9f54e0d72c9fe3b686c40a07fd03bcc8a7a5b0ec18fb7 | [
"Nc1cccc(C(F)(F)F)c1",
"O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1",
"Cc1ccc(Cl)cc1",
"O=NN(CCO)CCO",
"CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2",
"C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1",
"Nc1cccc(Cl)c1"
] | [
"11b73c69ce386cd984b327901c89be9fe0d2646befc6e38fe002d26b39858bcb",
"ffc7cb155dc29aae0a926346fa8d605a7e248384453f7bbd692eff84402854fb",
"c87505c7f294f7429a12bd7a9d4ead1e46695f20b12f859f36061f5a4d2508d3",
"e95d4293f7d53ed14a57cd3ff29bc1cf137bde78c6ebf2b90aa51eec4e46b9b6",
"ee0accb9c1666196d9106ef8ebaeb581b9f... | 1.266667 |
pubchem:987 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 286e7f5a3b95a2ac95e9f54e0d72c9fe3b686c40a07fd03bcc8a7a5b0ec18fb7 | [
"O=C(O)c1ccccc1C(=O)O",
"O=C(c1ccccc1)c1ccccc1",
"CCOc1ccccc1C(N)=O",
"Clc1ccccc1Cl",
"CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1",
"C=CC#N",
"CC(C)CC(C)N"
] | [
"b336526087302099b4cef0cd83ec2e1fb9238d59d433035c8ad6fcb6b119a239",
"113660f6820aa1505046e743926bd418c121e0cb1e25a470d2d0c4ea2feaa270",
"56f9164c4a535d3abd3efc617fc21f33d852bf55ee013a23d989f9425300b1b3",
"ea41328694e99204b2183e12a932ab94a4c3578b73254aa27f088453bc27be78",
"98dbfab26124406f697f796ac9ca5a9cd6c... | 1.266667 |
pubchem:987 | CC(=O)Nc1ccc(C(=O)CCl)cc1 | 57d4eca68335e7fe2aec710c87bc7f1f0e9c32bbae91ad3d1e28ba01249644da | [
"O=C(O)c1ccccc1C(=O)O",
"O=C(c1ccccc1)c1ccccc1",
"CCOc1ccccc1C(N)=O",
"Clc1ccccc1Cl",
"CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1",
"C=CC#N",
"CC(C)CC(C)N"
] | [
"b336526087302099b4cef0cd83ec2e1fb9238d59d433035c8ad6fcb6b119a239",
"113660f6820aa1505046e743926bd418c121e0cb1e25a470d2d0c4ea2feaa270",
"56f9164c4a535d3abd3efc617fc21f33d852bf55ee013a23d989f9425300b1b3",
"ea41328694e99204b2183e12a932ab94a4c3578b73254aa27f088453bc27be78",
"98dbfab26124406f697f796ac9ca5a9cd6c... | 1.263333 |
pubchem:987 | CC(=O)Nc1ccc(C(=O)CCl)cc1 | 57d4eca68335e7fe2aec710c87bc7f1f0e9c32bbae91ad3d1e28ba01249644da | [
"COc1ccc(C)cc1N",
"Nc1cc(Cl)c(N)c(Cl)c1",
"BrCCc1ccccc1",
"CCOP(=O)(OCC)OCC",
"CN=C=O",
"[O-][Cl+2]([O-])O",
"O=c1[nH]cnc2[nH]ncc12"
] | [
"5f0db5bb9682ae582b2f6c468cb4e4389017a79fa1a20301daa34f10a3daa736",
"8bd0e966f69e7a1b9eddfb16b449a535a762f1a9fd119aad30d392d26efcbfde",
"67b2f9f0ae696d32bc741b26082b60a4a249469126ca60db7cf824e7355b67b4",
"b2e6f8808028fa242ee66fcc98455d49ad3a9079270d09cc55cff98cb8a58e8b",
"7ef63a4c2f4d01d57ad78c28fcd48eda445... | 1.263333 |
pubchem:987 | N#CSCSC#N | 39d09e64e0ce65af0947c9f6aca43d6cbd35325a746d423ff8fbee2ab1816338 | [
"COc1ccc(C)cc1N",
"Nc1cc(Cl)c(N)c(Cl)c1",
"BrCCc1ccccc1",
"CCOP(=O)(OCC)OCC",
"CN=C=O",
"[O-][Cl+2]([O-])O",
"O=c1[nH]cnc2[nH]ncc12"
] | [
"5f0db5bb9682ae582b2f6c468cb4e4389017a79fa1a20301daa34f10a3daa736",
"8bd0e966f69e7a1b9eddfb16b449a535a762f1a9fd119aad30d392d26efcbfde",
"67b2f9f0ae696d32bc741b26082b60a4a249469126ca60db7cf824e7355b67b4",
"b2e6f8808028fa242ee66fcc98455d49ad3a9079270d09cc55cff98cb8a58e8b",
"7ef63a4c2f4d01d57ad78c28fcd48eda445... | 1.26 |
pubchem:987 | N#CSCSC#N | 39d09e64e0ce65af0947c9f6aca43d6cbd35325a746d423ff8fbee2ab1816338 | [
"C=C(C)C(=O)OCC1CO1",
"O=[N+]([O-])c1ccccc1O",
"CCSC(=O)N1CCCCCC1",
"CCC1CO1",
"CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1",
"Cc1ccc(O)c(C)c1",
"Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1"
] | [
"6066219e3067c7a9db33ad0882c897de1b02e02a8fab2040759e2b9c2520e766",
"1ea98b6395e7bfaab0a22c7acf9a57c4f99c11e18a1cf0d2e28039797677498f",
"70e9a26fe1d3c137ad67368fc86deeb723ff720ef8c28105608a2d1e73ecbfe2",
"2e31aa0b5d09edf5dec83d16f27705763d59fa61a7ff121ec340896b856ada1b",
"d3e3df8944c9714976e3b4af8dc965d38a6... | 1.26 |
pubchem:987 | CN(CCCl)CCCl | e2c744cfb5b5612887c90d3a31d195ac12ebc7ae08fbf48b55d7f0dcbfc9dd8c | [
"C=C(C)C(=O)OCC1CO1",
"O=[N+]([O-])c1ccccc1O",
"CCSC(=O)N1CCCCCC1",
"CCC1CO1",
"CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1",
"Cc1ccc(O)c(C)c1",
"Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1"
] | [
"6066219e3067c7a9db33ad0882c897de1b02e02a8fab2040759e2b9c2520e766",
"1ea98b6395e7bfaab0a22c7acf9a57c4f99c11e18a1cf0d2e28039797677498f",
"70e9a26fe1d3c137ad67368fc86deeb723ff720ef8c28105608a2d1e73ecbfe2",
"2e31aa0b5d09edf5dec83d16f27705763d59fa61a7ff121ec340896b856ada1b",
"d3e3df8944c9714976e3b4af8dc965d38a6... | 1.26 |
pubchem:987 | CN(CCCl)CCCl | e2c744cfb5b5612887c90d3a31d195ac12ebc7ae08fbf48b55d7f0dcbfc9dd8c | [
"CC/C=C/C#N",
"CCCCC(CC)CNCC(CC)CCCC",
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"N=C(N)NC(=O)c1nc(Cl)c(N)nc1N",
"C1=CC2C3C=CC(C3)C2C1",
"Cc1ccc(N=C=O)cc1N=C=O",
"CCC(C)(C)C"
] | [
"ea7ffc1b00caf60c54aadcd959f215c3824ab52136e43e88ff662e8b0f146dab",
"a9c91ba7949c4a367d9dd69e127944cb0804a20ac1ebdf846f7a39fb05e326b9",
"50f03e9c95721309d5196fc5274a78d0336affe0f01a1defe88080043fd58004",
"8d18dca25de52dc1f5977b0de22e3b44a274b742bee2591b33f04b2934732ef8",
"f17354c378e47218766a48a6814b0a2ac5a... | 1.26 |
pubchem:987 | O=C(CCl)c1ccccc1 | 3649a7cfa591ec5ff72a0beaf1f3a60e455a06406613aa5894434a4b92947e37 | [
"CC/C=C/C#N",
"CCCCC(CC)CNCC(CC)CCCC",
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"N=C(N)NC(=O)c1nc(Cl)c(N)nc1N",
"C1=CC2C3C=CC(C3)C2C1",
"Cc1ccc(N=C=O)cc1N=C=O",
"CCC(C)(C)C"
] | [
"ea7ffc1b00caf60c54aadcd959f215c3824ab52136e43e88ff662e8b0f146dab",
"a9c91ba7949c4a367d9dd69e127944cb0804a20ac1ebdf846f7a39fb05e326b9",
"50f03e9c95721309d5196fc5274a78d0336affe0f01a1defe88080043fd58004",
"8d18dca25de52dc1f5977b0de22e3b44a274b742bee2591b33f04b2934732ef8",
"f17354c378e47218766a48a6814b0a2ac5a... | 1.256667 |
pubchem:987 | O=C(CCl)c1ccccc1 | 3649a7cfa591ec5ff72a0beaf1f3a60e455a06406613aa5894434a4b92947e37 | [
"Cc1c2ccccc2c(C)c2c1ccc1ccccc12",
"CC(=O)Nc1ccc(O)cc1",
"C=CC(=O)OCCCC",
"ClCC(Cl)Cl",
"CNC(=O)N(c1ccccc1)c1ccccc1",
"CCOc1ccc(NC(C)=O)cc1",
"c1ccc2occc2c1"
] | [
"5f4579997b40e4f7a6480b79311c70b976e1d650de2370b88466e4c75ff78f5b",
"2908012d4d1af71b20b6ce8aa15ec902a6ec288a21be1855d631a6045052fe25",
"005378c4bb6e9230db4e31cfc5c4cc1804a931707929c2d5f5a1fedb319298ab",
"7de06586755516d024d75240318fe7b20ceb89d97b89f3c4ef02eb0ac8a7cad3",
"2fc7209f4cdc43d2c5fc446b458eff69c87... | 1.256667 |
pubchem:987 | CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 | 038af1e376e4d8ba5b950a9895707ee74afede794f58bba8f079cee71e653fcf | [
"Cc1c2ccccc2c(C)c2c1ccc1ccccc12",
"CC(=O)Nc1ccc(O)cc1",
"C=CC(=O)OCCCC",
"ClCC(Cl)Cl",
"CNC(=O)N(c1ccccc1)c1ccccc1",
"CCOc1ccc(NC(C)=O)cc1",
"c1ccc2occc2c1"
] | [
"5f4579997b40e4f7a6480b79311c70b976e1d650de2370b88466e4c75ff78f5b",
"2908012d4d1af71b20b6ce8aa15ec902a6ec288a21be1855d631a6045052fe25",
"005378c4bb6e9230db4e31cfc5c4cc1804a931707929c2d5f5a1fedb319298ab",
"7de06586755516d024d75240318fe7b20ceb89d97b89f3c4ef02eb0ac8a7cad3",
"2fc7209f4cdc43d2c5fc446b458eff69c87... | 1.256667 |
pubchem:987 | CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 | 038af1e376e4d8ba5b950a9895707ee74afede794f58bba8f079cee71e653fcf | [
"Brc1cccc(-c2ccccc2)c1",
"O=c1ccc2ccccc2o1",
"CCCCN(CCO)CCCC",
"Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1",
"CC(C)=C1CCC(C)CC1=O",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1",
"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O... | [
"0121c9cb2d65bc21524c6f83f94cb5cebdb27b090665fb1ed7483860457d60fd",
"b66459934f5276fb66a785a070c8afd5918f6dfa0afb9511654790d31cd404e4",
"d011924504f7f0d96357bdd65510f34a8c157805f931a92e1c8ebcd0633696b2",
"25433e39c2198405230297e9caea4dfa9fbac1ecb48353a878372f4bfade3477",
"3c59cef35fef4dff6c9e398fa434080593e... | 1.256667 |
pubchem:987 | Oc1cccc2cccnc12 | 64ea0c1a0edd331ccac8b074f3c1703eab63512bec5f34e27a79dcf899bf954f | [
"Brc1cccc(-c2ccccc2)c1",
"O=c1ccc2ccccc2o1",
"CCCCN(CCO)CCCC",
"Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1",
"CC(C)=C1CCC(C)CC1=O",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1",
"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O... | [
"0121c9cb2d65bc21524c6f83f94cb5cebdb27b090665fb1ed7483860457d60fd",
"b66459934f5276fb66a785a070c8afd5918f6dfa0afb9511654790d31cd404e4",
"d011924504f7f0d96357bdd65510f34a8c157805f931a92e1c8ebcd0633696b2",
"25433e39c2198405230297e9caea4dfa9fbac1ecb48353a878372f4bfade3477",
"3c59cef35fef4dff6c9e398fa434080593e... | 1.256667 |
pubchem:987 | Oc1cccc2cccnc12 | 64ea0c1a0edd331ccac8b074f3c1703eab63512bec5f34e27a79dcf899bf954f | [
"c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13",
"CC(=O)O",
"CCCCC(CC)COC(=O)c1ccccc1C(=O)O",
"CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1",
"OCCCCO",
"Cc1cccc(C)c1[N+](=O)[O-]",
"S=C(Nc1ccccc1)Nc1ccccc1"
] | [
"a0acd8db25d8dc74f3cc1dd897d9fd19766e01bb92e338746cb1d5c17aa80054",
"b00014bedbaba3c96c5a7a9a3e5b442e4866a65e4668060e94657318f994bd8a",
"1967df0ee1feffd85252f9c6d3a3bc81538cd169fc54c762e6d983bfecc2ff03",
"a2b07f78bfb8b4fbf4705b85ab0fb8b43a2fa88d0a92bdfa2d7b35681e202824",
"ed163ee7ba76b1e7104aa03df4e17a7c5d4... | 1.256667 |
pubchem:987 | ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl | f2be4a948386dd384f772a39f1d44cff7592b846ccdd43db0c847a2bcf1bea97 | [
"c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13",
"CC(=O)O",
"CCCCC(CC)COC(=O)c1ccccc1C(=O)O",
"CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1",
"OCCCCO",
"Cc1cccc(C)c1[N+](=O)[O-]",
"S=C(Nc1ccccc1)Nc1ccccc1"
] | [
"a0acd8db25d8dc74f3cc1dd897d9fd19766e01bb92e338746cb1d5c17aa80054",
"b00014bedbaba3c96c5a7a9a3e5b442e4866a65e4668060e94657318f994bd8a",
"1967df0ee1feffd85252f9c6d3a3bc81538cd169fc54c762e6d983bfecc2ff03",
"a2b07f78bfb8b4fbf4705b85ab0fb8b43a2fa88d0a92bdfa2d7b35681e202824",
"ed163ee7ba76b1e7104aa03df4e17a7c5d4... | 1.256667 |
pubchem:987 | ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl | f2be4a948386dd384f772a39f1d44cff7592b846ccdd43db0c847a2bcf1bea97 | [
"COc1ccc(N)c(OC)c1",
"O=C(O)C(Cl)(Cl)Br",
"CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1",
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"CC(=O)Nc1ccccc1",
"OCCOCCO",
"C=CC(=O)CC"
] | [
"ac65be04a36a64801e6fbc516680dea0412309ad1723fd669bb999a868c63012",
"2607ffab05a74a7ac47e30bb6c8f33bd0e74e33bd82baf79c94a4150c39195f5",
"fc428ace6526324c76707e3d5bc9f64fe9d4be04ceaa64ba9e4c8aebc5c2109c",
"032856a2a8e6c7cfb1f428d143a83edc4e19224472ed550d2c42b4f6f312fd1f",
"e9d92b28db6a4f52cbe38d1d60054c0c44e... | 1.256667 |
pubchem:987 | BrCC(Br)(Br)Br | f079da49b27e3d9631bc120adab4b7ca9501b9e9b0f56231afc4f7dfef0fdd4f | [
"COc1ccc(N)c(OC)c1",
"O=C(O)C(Cl)(Cl)Br",
"CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1",
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"CC(=O)Nc1ccccc1",
"OCCOCCO",
"C=CC(=O)CC"
] | [
"ac65be04a36a64801e6fbc516680dea0412309ad1723fd669bb999a868c63012",
"2607ffab05a74a7ac47e30bb6c8f33bd0e74e33bd82baf79c94a4150c39195f5",
"fc428ace6526324c76707e3d5bc9f64fe9d4be04ceaa64ba9e4c8aebc5c2109c",
"032856a2a8e6c7cfb1f428d143a83edc4e19224472ed550d2c42b4f6f312fd1f",
"e9d92b28db6a4f52cbe38d1d60054c0c44e... | 1.253333 |
pubchem:987 | BrCC(Br)(Br)Br | f079da49b27e3d9631bc120adab4b7ca9501b9e9b0f56231afc4f7dfef0fdd4f | [
"CCCCOCC1CO1",
"Oc1c(Cl)cc(Cl)cc1Cl",
"Nc1ccccc1C(=O)O",
"COc1ccc(C=O)cc1OC",
"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
"O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1",
"O=S(=O)(Cl)c1ccccc1"
] | [
"29f7dad58bd0f763314936d000a6db0128eef9a3d82ae2cc895fa1bfc53ec3a4",
"a1dfd6ffac4fa674b4a125009d28a6751e432e6782c386f4df2e53794359385e",
"659443d97d7474a1c5ff2808395fed7694007b0532b55d599a4bd7c40892ee31",
"bf65008b0eb8ac14936653b69d0f1ab5a413962ed5759555cd743eaf2ce8d7d6",
"8b6a078c20df8c97eaeb581b4c52931eb6e... | 1.253333 |
pubchem:987 | CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 | 99938a0fd94f4d976fd4ab1eb16869a275bf3e3110ea8fda8a1ba15b40afca3e | [
"CCCCOCC1CO1",
"Oc1c(Cl)cc(Cl)cc1Cl",
"Nc1ccccc1C(=O)O",
"COc1ccc(C=O)cc1OC",
"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
"O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1",
"O=S(=O)(Cl)c1ccccc1"
] | [
"29f7dad58bd0f763314936d000a6db0128eef9a3d82ae2cc895fa1bfc53ec3a4",
"a1dfd6ffac4fa674b4a125009d28a6751e432e6782c386f4df2e53794359385e",
"659443d97d7474a1c5ff2808395fed7694007b0532b55d599a4bd7c40892ee31",
"bf65008b0eb8ac14936653b69d0f1ab5a413962ed5759555cd743eaf2ce8d7d6",
"8b6a078c20df8c97eaeb581b4c52931eb6e... | 1.253333 |
pubchem:987 | CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 | 99938a0fd94f4d976fd4ab1eb16869a275bf3e3110ea8fda8a1ba15b40afca3e | [
"CC(=O)OCCC(C)C",
"CCc1ccccc1O",
"CN(C)C(=O)Nc1cccc(C(F)(F)F)c1",
"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",
"ClC(Cl)Cl",
"CC1=CCC2CC1C2(C)C",
"CCC(C)O"
] | [
"f88f7d9fa3a03a04d0bd1e45482e47c3bb049fa6c663f302573fef38910d028d",
"8ed115a478cc9e2ed5bd9ee78510ae76b1d49d783291e41c8e373b011114901f",
"43e974b8d0c43e6db62fedcf443fbe8d2e56f24e1bf91fe49a3fbcc1ccad5cda",
"d61d8581e62f0a0932634ccf4806359ef4339333a7ddae0cb7e8eda538d9551a",
"eed613903157d0527b1068ea8a12c7d27d0... | 1.253333 |
pubchem:987 | Oc1ccc(O)cc1 | cd6fbb7e874f775d4495911c430a7fe6334c8ccb9683c517762f3290b7f7e9c6 | [
"CC(=O)OCCC(C)C",
"CCc1ccccc1O",
"CN(C)C(=O)Nc1cccc(C(F)(F)F)c1",
"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",
"ClC(Cl)Cl",
"CC1=CCC2CC1C2(C)C",
"CCC(C)O"
] | [
"f88f7d9fa3a03a04d0bd1e45482e47c3bb049fa6c663f302573fef38910d028d",
"8ed115a478cc9e2ed5bd9ee78510ae76b1d49d783291e41c8e373b011114901f",
"43e974b8d0c43e6db62fedcf443fbe8d2e56f24e1bf91fe49a3fbcc1ccad5cda",
"d61d8581e62f0a0932634ccf4806359ef4339333a7ddae0cb7e8eda538d9551a",
"eed613903157d0527b1068ea8a12c7d27d0... | 1.25 |
pubchem:987 | Oc1ccc(O)cc1 | cd6fbb7e874f775d4495911c430a7fe6334c8ccb9683c517762f3290b7f7e9c6 | [
"Nc1nc2ccccc2[nH]1",
"O=[N+]([O-])c1cccc(Cl)c1",
"Cc1cccc(C(=O)O)c1[N+](=O)[O-]",
"O=C1CCc2ccccc2O1",
"CCOc1ccc(NC(C)=O)cc1N",
"O=C(Cl)c1ccccc1[N+](=O)[O-]",
"CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C"
] | [
"02695ba9b892f5af6f7190fcac5ed1f551077fb55561337a1ca0e6b401336211",
"259cfaddc711e271152b9f763f00736d3e087195023dce4447da614b87d06403",
"40f39f1e0f0ae3058aae7827865c538e43857c67302a509aa76910bbb4cbdb42",
"0d99afdbd9fe6caf02a73b06372479b80f947e0d0ecf10fd3511b24804f4e925",
"0fe7958be29e487c06f9b59ea5da98edf05... | 1.25 |
pubchem:987 | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 5acda16cb277c39c304264a8998b93023328b939d55aaae2bb19d9b80c4e63b6 | [
"Nc1nc2ccccc2[nH]1",
"O=[N+]([O-])c1cccc(Cl)c1",
"Cc1cccc(C(=O)O)c1[N+](=O)[O-]",
"O=C1CCc2ccccc2O1",
"CCOc1ccc(NC(C)=O)cc1N",
"O=C(Cl)c1ccccc1[N+](=O)[O-]",
"CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C"
] | [
"02695ba9b892f5af6f7190fcac5ed1f551077fb55561337a1ca0e6b401336211",
"259cfaddc711e271152b9f763f00736d3e087195023dce4447da614b87d06403",
"40f39f1e0f0ae3058aae7827865c538e43857c67302a509aa76910bbb4cbdb42",
"0d99afdbd9fe6caf02a73b06372479b80f947e0d0ecf10fd3511b24804f4e925",
"0fe7958be29e487c06f9b59ea5da98edf05... | 1.25 |
pubchem:987 | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 5acda16cb277c39c304264a8998b93023328b939d55aaae2bb19d9b80c4e63b6 | [
"Nc1ccc([N+](=O)[O-])cc1",
"O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O",
"O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12",
"O=C(O)c1ccc(O)cc1O",
"Cc1ccc(N)c([N+](=O)[O-])c1",
"CC(=O)Oc1ccccc1C(=O)O",
"O=C(O)COc1ccc(Cl)cc1Cl"
] | [
"7e9b3047668bd8d4035f4a911e5606ec2e773b6d12cd5a280d12988d98760e2f",
"0ff77a628bfd5ad31a72e0ab0305e0c665a463068b4e8eff286262b0cb604393",
"1e9b184cf90f818679106d3f8a6da0df20d744492cb53e9ef81c0b558dd99148",
"10fa9f467d7eaad80827f2123d203350d7b28d5500342ebbf50ffa3fa44da128",
"01f4860b66e6fe03df18cc73e4d0a32837f... | 1.25 |
pubchem:987 | CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C | 1c6bf38c87bfa511ad401229d5bb9199246b342ba6f685d1078cbd2554e1e60a | [
"Nc1ccc([N+](=O)[O-])cc1",
"O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O",
"O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12",
"O=C(O)c1ccc(O)cc1O",
"Cc1ccc(N)c([N+](=O)[O-])c1",
"CC(=O)Oc1ccccc1C(=O)O",
"O=C(O)COc1ccc(Cl)cc1Cl"
] | [
"7e9b3047668bd8d4035f4a911e5606ec2e773b6d12cd5a280d12988d98760e2f",
"0ff77a628bfd5ad31a72e0ab0305e0c665a463068b4e8eff286262b0cb604393",
"1e9b184cf90f818679106d3f8a6da0df20d744492cb53e9ef81c0b558dd99148",
"10fa9f467d7eaad80827f2123d203350d7b28d5500342ebbf50ffa3fa44da128",
"01f4860b66e6fe03df18cc73e4d0a32837f... | 1.25 |
pubchem:987 | CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C | 1c6bf38c87bfa511ad401229d5bb9199246b342ba6f685d1078cbd2554e1e60a | [
"O=C(OCc1ccccc1)c1ccccc1O",
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2",
"N#CC(=N)C(N)C#N",
"O=C(O)c1ccc(CO)o1",
"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
"CCCCC(CC)CO",
"CC(C)N(C)C"
] | [
"77ad96473338f5ef2fa065355b14da5d1a19de15e1c4479ed91d282bc91cb87e",
"3357f63d7045857d5c462cf3c121c5bd22d82c7ee070c6b1f2ba7eacce91ee7b",
"52dc15d59092aec911b7f55f508707f1f4b717b41ec1860b21d20d2f2eee3a42",
"b44a14a9a92d6e73848ebbced9b629c5c87137ce064c54d8e64e7013d319518c",
"55be8531a4c77e10ae257b6ac5380265c40... | 1.25 |
pubchem:987 | NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | 140204b302158173dbcdd00fd69cf21088114c2f5ce79e52879cdcefe05c863d | [
"O=C(OCc1ccccc1)c1ccccc1O",
"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2",
"N#CC(=N)C(N)C#N",
"O=C(O)c1ccc(CO)o1",
"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
"CCCCC(CC)CO",
"CC(C)N(C)C"
] | [
"77ad96473338f5ef2fa065355b14da5d1a19de15e1c4479ed91d282bc91cb87e",
"3357f63d7045857d5c462cf3c121c5bd22d82c7ee070c6b1f2ba7eacce91ee7b",
"52dc15d59092aec911b7f55f508707f1f4b717b41ec1860b21d20d2f2eee3a42",
"b44a14a9a92d6e73848ebbced9b629c5c87137ce064c54d8e64e7013d319518c",
"55be8531a4c77e10ae257b6ac5380265c40... | 1.25 |
pubchem:987 | NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | 140204b302158173dbcdd00fd69cf21088114c2f5ce79e52879cdcefe05c863d | [
"CC(C)(O)C(=O)O",
"NC(=O)NC(N)=O",
"C=C(Cl)CCl",
"CC(C)NCC(O)COc1cccc2ccccc12",
"CCCCCCCCCCCCC1CO1",
"Cc1cccc(O)c1C",
"CCCCCl"
] | [
"f2fa28551043e655ab3964a343b777c429ea8530214655d1cce4f815481873d2",
"ab1dc0c53db8250c1731bd0593635e00f3d22ab4297a99e4c8d9e4fb250eef7f",
"e7e930d24fa6c5995fc475a027f50adbb6deab6ef3a1555bc8c8adc040e00b1e",
"c83fe2575b52094e5aaae5b87a3d2190deeb591dd081d29e922b35745c847bbd",
"92908f16380fb1ce1a1102bcfcaeb36d9f0... | 1.25 |
pubchem:987 | CN(C)c1ccc(N(C)C)cc1 | 2cde61c59927282789b6a80e4058689e8cd54782359e893c6e4ed543f95c1455 | [
"CC(C)(O)C(=O)O",
"NC(=O)NC(N)=O",
"C=C(Cl)CCl",
"CC(C)NCC(O)COc1cccc2ccccc12",
"CCCCCCCCCCCCC1CO1",
"Cc1cccc(O)c1C",
"CCCCCl"
] | [
"f2fa28551043e655ab3964a343b777c429ea8530214655d1cce4f815481873d2",
"ab1dc0c53db8250c1731bd0593635e00f3d22ab4297a99e4c8d9e4fb250eef7f",
"e7e930d24fa6c5995fc475a027f50adbb6deab6ef3a1555bc8c8adc040e00b1e",
"c83fe2575b52094e5aaae5b87a3d2190deeb591dd081d29e922b35745c847bbd",
"92908f16380fb1ce1a1102bcfcaeb36d9f0... | 1.25 |
pubchem:987 | CN(C)c1ccc(N(C)C)cc1 | 2cde61c59927282789b6a80e4058689e8cd54782359e893c6e4ed543f95c1455 | [
"IC(I)I",
"CC(=O)O[C@@H]1CC(C)=C2[C@H]1[C@H](C)CC[C@H]2/C=C(\\C)C(=O)O",
"COCCOC(=O)c1ccccc1C(=O)OCCOC",
"CC(=O)OC(C(=O)c1ccccc1)c1ccccc1",
"Nc1ccc([N+](=O)[O-])cc1O",
"CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1",
"CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl"
] | [
"9a1f243b4f4d9ae8d9b5e1660856b02d0dcaee73f69450d7ba19e16c577d1c95",
"67c83991603eda4b98f4e4d3507da119d6e08ee58b959d9afc255194625486e0",
"4f58b1c319628ddf8a4ef50bd91fd011e3aacfbf48c9267aabb21b25d9205f62",
"e5fdd17e9097a896e45f99c54f4a218b3ccf1a57d9a2a6407092cd2bdb5491f5",
"9d8f7b1b8c37c199a96b4ea34b446ac5d5e... | 1.25 |
pubchem:987 | O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 44c40e296526df3f1d65c61464491569bf030110eaaba920f1ffadf8ef64c638 | [
"IC(I)I",
"CC(=O)O[C@@H]1CC(C)=C2[C@H]1[C@H](C)CC[C@H]2/C=C(\\C)C(=O)O",
"COCCOC(=O)c1ccccc1C(=O)OCCOC",
"CC(=O)OC(C(=O)c1ccccc1)c1ccccc1",
"Nc1ccc([N+](=O)[O-])cc1O",
"CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1",
"CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl"
] | [
"9a1f243b4f4d9ae8d9b5e1660856b02d0dcaee73f69450d7ba19e16c577d1c95",
"67c83991603eda4b98f4e4d3507da119d6e08ee58b959d9afc255194625486e0",
"4f58b1c319628ddf8a4ef50bd91fd011e3aacfbf48c9267aabb21b25d9205f62",
"e5fdd17e9097a896e45f99c54f4a218b3ccf1a57d9a2a6407092cd2bdb5491f5",
"9d8f7b1b8c37c199a96b4ea34b446ac5d5e... | 1.25 |
pubchem:987 | O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 44c40e296526df3f1d65c61464491569bf030110eaaba920f1ffadf8ef64c638 | [
"CC(C=O)Cc1ccc(C(C)(C)C)cc1",
"c1ccc2ccccc2c1",
"CCCCCCCCC1CO1",
"CCN(N=O)C(N)=O",
"NC1CCC(CC2CCC(N)CC2)CC1",
"Clc1ccccc1",
"NC(=O)c1ccccc1"
] | [
"b79643ec58c04266ad05571f11f1f5cbc1ff1dd5146ce819fe7e90c32f1099aa",
"a896d495b04a450b732a5bf6a5896266647c948af5d97014906f7afe145b9022",
"a11b051183134dc8add34e317684f96a7d6cee903eb1accaabcd742f52b3e519",
"bab7bb4aa0249bfdedd719a4d3239154ae6dbae8b201699ddefdb3466c7cf645",
"5cc56acdc03c885dfd64f905dae9cc01a8c... | 1.25 |
pubchem:987 | Cc1ccc(O)c(N)c1 | 30a5effe60ccb7cf382d972a3f362bf41b2626426ef9a7b380f8138accd35252 | [
"CC(C=O)Cc1ccc(C(C)(C)C)cc1",
"c1ccc2ccccc2c1",
"CCCCCCCCC1CO1",
"CCN(N=O)C(N)=O",
"NC1CCC(CC2CCC(N)CC2)CC1",
"Clc1ccccc1",
"NC(=O)c1ccccc1"
] | [
"b79643ec58c04266ad05571f11f1f5cbc1ff1dd5146ce819fe7e90c32f1099aa",
"a896d495b04a450b732a5bf6a5896266647c948af5d97014906f7afe145b9022",
"a11b051183134dc8add34e317684f96a7d6cee903eb1accaabcd742f52b3e519",
"bab7bb4aa0249bfdedd719a4d3239154ae6dbae8b201699ddefdb3466c7cf645",
"5cc56acdc03c885dfd64f905dae9cc01a8c... | 1.25 |
pubchem:987 | Cc1ccc(O)c(N)c1 | 30a5effe60ccb7cf382d972a3f362bf41b2626426ef9a7b380f8138accd35252 | [
"C=C(C)OC(C)=O",
"Nc1nc2ccc([N+](=O)[O-])cc2s1",
"Oc1c(Br)cc(Br)cc1Br",
"O=NN1CCCCC1",
"Cc1ccco1",
"CC(C)(C)OOC(C)(C)C",
"Nc1cccc(O)c1"
] | [
"c81985d667bb4e9772b97d927f7f7f6af900f4389b42b363ea1427207fc8f4b9",
"f90a47ddcf02144bf8ea281396cba5b719df01f78680af1ae71fe507ed7b328f",
"b6bba8f3a91254b08f8c86e00ce15fff960829f3e833d34eac937e8b429085b4",
"bd8014e5364573629f502823336801cd56763a985fe951a58bd2eab974605505",
"35be47f042d874ec92f55f3252424141737... | 1.25 |
pubchem:987 | C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | 3d0843fd04143e4a5bd70cf38faa390d71ffd610c6d3c161d0a00d52a128d40e | [
"C=C(C)OC(C)=O",
"Nc1nc2ccc([N+](=O)[O-])cc2s1",
"Oc1c(Br)cc(Br)cc1Br",
"O=NN1CCCCC1",
"Cc1ccco1",
"CC(C)(C)OOC(C)(C)C",
"Nc1cccc(O)c1"
] | [
"c81985d667bb4e9772b97d927f7f7f6af900f4389b42b363ea1427207fc8f4b9",
"f90a47ddcf02144bf8ea281396cba5b719df01f78680af1ae71fe507ed7b328f",
"b6bba8f3a91254b08f8c86e00ce15fff960829f3e833d34eac937e8b429085b4",
"bd8014e5364573629f502823336801cd56763a985fe951a58bd2eab974605505",
"35be47f042d874ec92f55f3252424141737... | 1.25 |
pubchem:987 | C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | 3d0843fd04143e4a5bd70cf38faa390d71ffd610c6d3c161d0a00d52a128d40e | [
"CC(CCl)OC(C)CCl",
"C=C(C)C(=O)OCCCCCCCCCC",
"Cn1c(=O)c2[nH]cnc2n(C)c1=O",
"CCN(CC)c1cccc(O)c1",
"COc1ccc2[nH]cc(CCNC(C)=O)c2c1",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl",
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC"
] | [
"d57fa3e8a552681ca39af1cd90d10c512b7d983a604b5273af8a87993c5a7938",
"3174200286d3d95d15d3fb4cd05d019a41fc99624ca71928b9f601fe4c841411",
"664126eb77bbc0409542f9ab742f92f57825f2bd4b4876f6b74f3592386d9045",
"2566612834e3392f04bacd8c9f160d382f062101d4549b30bf3c424c92bb47d9",
"6a010f61d3933e3e5f720e52f2a0cb0da9b... | 1.25 |
pubchem:987 | N=C1N=C(N)c2cc3ccccc3cc21 | a46f462eccefff6e788378fe399eac65fb440cff5f27e195b54e48d610a4c9c7 | [
"CC(CCl)OC(C)CCl",
"C=C(C)C(=O)OCCCCCCCCCC",
"Cn1c(=O)c2[nH]cnc2n(C)c1=O",
"CCN(CC)c1cccc(O)c1",
"COc1ccc2[nH]cc(CCNC(C)=O)c2c1",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl",
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC"
] | [
"d57fa3e8a552681ca39af1cd90d10c512b7d983a604b5273af8a87993c5a7938",
"3174200286d3d95d15d3fb4cd05d019a41fc99624ca71928b9f601fe4c841411",
"664126eb77bbc0409542f9ab742f92f57825f2bd4b4876f6b74f3592386d9045",
"2566612834e3392f04bacd8c9f160d382f062101d4549b30bf3c424c92bb47d9",
"6a010f61d3933e3e5f720e52f2a0cb0da9b... | 1.25 |
pubchem:987 | N=C1N=C(N)c2cc3ccccc3cc21 | a46f462eccefff6e788378fe399eac65fb440cff5f27e195b54e48d610a4c9c7 | [
"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 |
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