diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/5/test/smiles')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/5/test/smiles | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/5/test/smiles b/models/mutagenicity-mp2d/crossvalidation/5/test/smiles new file mode 100644 index 0000000..36e6476 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/5/test/smiles @@ -0,0 +1,831 @@ +O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl +OC(=O)CC[C@@H](C(=O)O)N +CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C +OC(=O)C1OC(Oc2cccc3c2cc2ccc4c5c2c3ccc5ccc4)C(C(C1O)O)O +ClCCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O +CCC(C(=O)NC(=O)N)(CC)Br +OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C +COC(=O)C12Oc3ccc(c(c3C(=C2C(=O)CC(C1O)C)O)O)c1ccc2c(c1O)C(=C1C(O2)(C(=O)OC)C(O)C(CC1=O)C)O +COc1cc(Cl)c(cc1Cl)OC +Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO +OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F +CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC +O=C(c1ccc(cc1)Cl)NCOC(=O)C +CCOC(=O)CNC(=O)C=[N+]=[N-] +Cn1c(N)nc2c1cc1ccncc1n2 +O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O +COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O +CONC(=O)Nc1ccc(cc1)Br +O=CN(c1ccccc1)O +CC(=O)Nc1cccc(c1)N +COC(=O)C1=C(C)C(OC1=O)C(C)C +ON(c1ccccc1)C(=O)C +Clc1ccc(cn1)Cl +CCC(CC(CC(Cl)C)Cl)Cl +Cn1cc2c(n1)c(ccc2)[N+](=O)[O-] +CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C +NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1 +c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1 +COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1 +CCN(CCCC(=O)O)N=O +OS(=O)(=O)c1ccccc1 +OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3 +O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1 +c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1 +Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1 +CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl +OC(=O)C(Br)(Br)Br +COc1cc(CCC(=O)C)ccc1O +[O-][N+](=O)C1CCCC1 +OCCN=N#N +COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O +O=NN1CCN(CC1)C +[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-] +COC(=O)/C(=C/c1ccc(o1)Br)/C#N +CC(=O)OC(C(=O)c1ccccc1)c1ccccc1 +CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C +O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-] +Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2 +Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3 +Fc1cc2cccnc2c2c1cccn2 +O=C1N(C)CCCN1C +COc1ccn(c(=O)n1)CC(CN=N#N)O +ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl +OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC +COC(=O)c1ccco1 +C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O +C1N2CN3CN1CN(C2)C3 +CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C +Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1 +OCC1OC(C(C1O)O)(CO)OC1OC(CO)C(C(C1O)O)O +NC1CCCCC1 +N#CCc1ccc(cc1)Cl +ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-] +NCN +CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC +OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl +[O-]P(=O)=O.[Na+].[Na+] +[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1 +CC(=O)/C=C/c1ccco1 +Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F +C=C=O +COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2 +ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl +CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC +Oc1ccc2c(c1N)cccc2 +OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl +COCN(c1c(CC)cccc1CC)C(=O)CCl +C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1 +Cc1nccc2c1[nH]c1c2cccc1.Cl +ON1c2ccccc2C(=O)C1(C)c1ccccc1 +CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C +O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3 +CC12OC1C1CCCCC1c1c2cccc1 +Cc1c(N)cccc1Cl +O=c1[nH]cc(cc1N)c1ccncc1 +CCCCOC(=O)COc1ccc(cc1Cl)Cl +CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C +C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl +OC(=O)C[C@@H](C(=O)O)Cl +c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3 +CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl +Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1 +Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-] +CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C +COc1ccccc1[N+](=O)[O-] +Cc1ccc(cc1)Cc1ccccc1 +OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1 +O=CC(=C(Cl)Cl)Cl +NC(C(=O)O)CS/C=C/Cl +CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C +ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3 +O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C +OCC1OC(SC(=S)N(CC)CC)C(C(C1O)O)O +CC(Cc1ccccc1)N +OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2 +CC[C@H](OS(=O)(=O)C)C +ICC[C@@H]1OC[C@H](O1)CO +CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O +CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1 +COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O +CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C +CC(=O)Nc1cccc(c1)O +OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2 +ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl +OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O +CC1(OC1)c1ccc(cc1)Br +Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N +Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N +OCCOCCO +[O-][N+](=O)CCC(=O)O +N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl +Cc1ccc2c(c1)c(N)sn2 +Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl +ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl +CCC/C=C(\C=O)/CC +CCOCCOC(=O)/C=C\c1ccc(cc1)OC +OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C +[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C +O[C@@H](COc1cccc2c1cccc2)CNC(C)C +O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C +CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C +O[C@@H]1COC(=C(C1=O)O)C +CC(=O)c1ccncc1 +CNC(=O)/C=C(/OP(=O)(OC)OC)\C +Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl +[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-] +CN(c1ccc(nn1)NN)C[C@H](O)C +O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1 +OC(=O)C(CSC(=C(Cl)Cl)Cl)N +Clc1ccc(cc1)C(=O)Cl +OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +Cc1ccc(c(c1)O)C(C)C +Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO +c1ccc2c(c1)c1ccc3c(c1cc2)cccc3 +CN(P(=O)(N(C)C)N(C)C)C +NC(=O)Nc1nc2c([nH]1)cccc2 +COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C +C=CC(=O)NCCCN(C)C +Fc1cnc2c(c1)c(N)ccc2 +OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3 +COC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1 +CC(=C)c1ccccc1 +CCCN=NC(OO)(C)C +SCC(C(=O)O)NC(=O)C(SC)(C)C +O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C +Oc1ccc2c(c1)nc([nH]2)N +CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC +OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-] +SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N +OC(=O)C(CC(=O)c1ccccc1N)N +CCC(C)C +COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C +CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3 +COC(=O)N +[O-][N+](=O)c1ccc2c(c1)cccn2 +C=CS(=O)(=O)C +Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-] +Nc1ccc2c(c1)nccc2 +c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1 +Clc1nncc2c1cncc2 +NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N +Cc1cccc(c1)Br +O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O +CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C +C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C +CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+] +O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O +N[C@H](C(=O)NCC(=O)O)CS +Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1 +O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N +Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1 +Cl[C@@H]1CN(C[C@H]1Cl)N=O +c1scc(n1)c1nc2c([nH]1)cccc2 +O=C=NC1CCCCC1 +CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C +Cn1c(=O)n(C)c2c(c1=O)nc[nH]2 +CCCCCCCCCCCCCCCCN +CCOC(=O)N(C)C +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2 +CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C +CC(C(C)(C)C)OP(=O)(Cl)C +COc1ccc(cc1)O +CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C +COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1 +COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C +Oc1ccccc1c1ccccc1 +Brc1c(Br)c(Br)c(c(c1Br)Br)Br +CCCCN(CC(=O)CC)N=O +CNC(=O)c1ccccc1 +CCCCCCCC1CCC(=O)O1 +O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1 +[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3] +ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl +CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-] +OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3 +CC(=O)Nc1cccc2c1cccn2 +Cc1ccccc1c1ccccc1 +CCO +CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C 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