diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/1/test/smiles')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/1/test/smiles | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/1/test/smiles b/models/mutagenicity-mp2d/crossvalidation/1/test/smiles new file mode 100644 index 0000000..252a8db --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/1/test/smiles @@ -0,0 +1,831 @@ +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC +[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-] +CC(OC(Cl)(C)C)(Cl)C +CC(=C)C1CCC2(C(C1)O2)C +O=C/C=C/c1ccco1 +CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C +Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-] +C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1 +N#Cc1ccc(cc1)[N+](=O)[O-] +CCNc1ccccc1 +OCCN(c1ccc2c(c1)cccc2)CCO +OC[C@@H]1CO[C@H](O1)[C@@H](I)C +COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C +OC[C@H](CN(C[C@H](O)C)N=O)O +CC[C@H](N)C +Nc1ccc(c(c1)Cl)Cl +CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl +CC(CC(=O)CC(C)C)C +COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C +Brc1nn(c(c1)C(=O)N)c1ncccc1Cl +CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N +CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C +[O-][N+](=O)c1ccc(c(c1)N)C +OC[C@]12O[C@@H]1[C@H]1[C@@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1 +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2 +COC(=O)c1ccc(cc1)C(=O)OC +OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl +OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F +Nc1cc2ccccc2c2c1cccc2 +CCC#N +FC(OC(C(Cl)F)(F)F)F +OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC +O=C([C@]1(C)OC1)NCc1ccccc1 +O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3 +C[C@H](CBr)O +O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O +CCOc1ccc(cc1)[N+](=O)[O-] +COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-] +CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2 +Clc1ccccc1C(F)(F)F +COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2 +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl +CCCCCCCCBr +CC(=O)CC(O)(C)C +Oc1ccc(cc1N)S(=O)(=O)O +Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-] +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 +CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-] +CC(=CCC1CCCC1=O)C +N#CCc1ccccc1[N+](=O)[O-] +C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3 +Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N +COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O +CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C +OC(=O)CCC(=O)O.[Na+].[Na+] +Nc1nc2c(s1)cc(cc2)[N+](=O)[O-] +ClCc1ccccn1 +O=c1c2cccc3c2c2c1cccc2cc3 +C/C=C/c1ccc2c(c1)OCO2 +OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N +[O-][N+](=O)c1ccc(c(c1)Cl)Cl +CNc1ccc(cc1)N=Nc1ccccc1 +[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1 +[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2 +COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1 +O=NN(CC(=O)C)COC(=O)C +ClCCCBr +ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl +CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C +CCCC(=O)Nc1snc2c1ccc(c2)Cl +[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1 +[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-] +CC(c1ccccc1)CCN=N#N +CCCBr +OOCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O +Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F +COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3 +C1CN1c1nc(nc(n1)N1CC1)N1CC1 +[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1 +CCCCN(CC(c1ccc(cc1)O)O)N=O +Cc1nc2c(s1)cccc2 +C=CC(=O)OCCCCCOC(=O)C=C +Nc1ccc2c(c1)c(N)c1c(n2)cccc1 +ClC([C@H]1OC1)(Cl)Cl +Nc1nc(N)c2c(n1)nc[nH]2 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C +BrCCCCBr +Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1 +C[C@H](CCl)O +Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+] +CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1 +C[C@H]1CCOS(=O)(=O)O1 +CCN +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl +COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O +c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3 +C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3 +O=C1C=CC(=N#N)C=C1 +O=C1c2ccccc2-c2c1ccc1c2cccc1 +O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C +CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-] +CC(=O)/C=C\c1ccccc1 +CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-] +O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-] +Cc1ccc2-c3c(Cc2c1)cc(cc3)C +CC(=O)N(c1ccc(cc1)Oc1ccccc1)O +CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C +Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N +Brc1ccc2c(c1)[nH]c(c2)C(=N)N +CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-] +O=NN(c1ccccc1)O +[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C +OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C +CC1=CC(=O)C(=CC1=O)C +[CH2-][N+](=O)[O-] +CO +CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O +Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O +Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N +COc1ccc(cc1)/C(=C\C(=O)O)/Br.[Na+] +Oc1c2c(ccc3c2OCCO3)nc2c1cccc2 +OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO +COP(=O)OC +c1ccccc1 +OCC(C(C(C(C(=O)O)O)O)O)O +c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1 +c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3 +CC(OC(=O)C(=C)C)C +S=c1scc(s1)c1ccccc1 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC +CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O +[O-][N+](=O)c1ccc2c(c1)cccc2C +O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl +Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1 +O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3 +N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1 +Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-] +Nc1cc(C)c(c(c1C)[N+](=O)[O-])N +CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1 +OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1 +CC(=C)C1CO1 +OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1 +[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3 +COc1ccc(cc1)CC[C@@H]1OC1 +CNc1nc(OCC(F)(F)F)nc(n1)N +COc1cc(ccc1O)C(=O)C +CN.Cl +O=NN(C(=O)C)C +OCCN(N=O)CCO +OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)CO)O +CCN([N+](=O)[O-])CCO[N+](=O)[O-] +CNC(=O)C1=NN=C([CH]1)Br +O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1 +CC([N+](=O)[O-])(Cl)C +O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O +BrC(C#N)Br +ClCc1c2ccccc2c(c2c1cccc2)C +C1Oc2c(O1)cc(cc2)C[C@@H]1CO1 +BrCC(COP(=O)(OCC(CBr)Br)O)Br +CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C +NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1 +Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3 +CCOP(=S)(SCSC(C)(C)C)OCC +OC(=O)c1ccccc1N +[O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O +OCCCBr +COCN(c1c(CC)cccc1CC)C(=O)CO +OCC(CO)(C)C +O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O +CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C +COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-] +OC(C1CO1)CO +CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C +OCC(=O)O +OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO +O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl +CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C +OC[C@@H](CBr)Br +CN(c1ccc(cc1)/N=N/c1cccnc1)C +OCCc1ccc(cc1)N(C)C +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C +Oc1nc2c(o1)cccc2 +Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1 +OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C +NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-] +Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 +Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1 +O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1 +C=CC(=O)OCC(C)C +O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C +OC(=O)CCc1c[nH]c2c1cccc2 +N#N=Nc1nc2c(n1C)cccc2 +Cc1cncc(n1)C +Nc1cc(N)c(cc1N=Nc1ccccc1C)C +O1C2C1c1cscc1-c1c2csc1 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1Cl +O=C/C=C\c1ccco1 +CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl +O=NN1CCc2c(C1)cc(c(c2)OC)OC +OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C +C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-] +CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2 +CC(COC(=O)c1ccccc1N)C +C1CCC(CC1)NSc1nc2c(s1)cccc2 +Nc1[nH]nc(n1)N +Cl[C@@H](c1ccccc1)C(=O)Cl +CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-] +O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-] +CCCCOC(=O)/C=C\C(=O)OCCCC +BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br +C/C=C/c1ccc(cc1OC)OC +CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1 +O=S1(=O)CC=CC1 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