diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/3/test/smiles')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/3/test/smiles | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/3/test/smiles b/models/mutagenicity-mp2d/crossvalidation/3/test/smiles new file mode 100644 index 0000000..84b8d96 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/3/test/smiles @@ -0,0 +1,831 @@ +Nc1ccc(cc1)C(=O)N +O=CN(c1cccc(c1)Cl)O +Cc1cc(nc(n1)N)C1CC1 +Brc1cccc(c1)[N+](=O)[O-] +OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N +CC(NCC(c1ccc(c(c1)O)O)O)C +COC(C)(C)C +CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C +ClCC(=O)c1ccc(cc1Cl)Cl +[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3 +CCS +Oc1nncc2c1cccc2 +O1OC2c3c(C1c1c2cccc1)cccc3 +OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C +CC([N+](=O)[O-])(C)C +ClCc1ccc(cc1)[N+](=O)[O-] +Clc1c(Cl)cccc1Cl +Clc1c(O)cccc1Cl +Nc1ccc(cc1)/C=C/c1cccc(c1)Cl +Fc1ccc(c2c1nccc2)F +CC/C=C\C#N +Oc1ccc(cc1)c1ccc(cc1)O +OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O +O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C +OCCc1ccc(cc1)[N+](=O)[O-] +CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C +O=C/C=C\c1ccccc1OC +BrCC(=O)c1ccccc1 +CCNc1nc(N)nc(n1)Cl +CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2 +Nc1cnc2c(c1C)nc1n2cccc1C +CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C +Cc1cc2c(O)cccc2c2c1cc1ccccc1c2 +OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O +O=Cc1ccccc1 +OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1 +CC(Cc1nccs1)C +Nc1nc(OCC(F)(F)F)nc(n1)N(C)C +CCC(=O)O.[Na+] +N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl +CCOc1nc(NC)nc(n1)N +O=Nc1ccc(cc1)Oc1ccccc1 +N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N +ClC(=O)c1ccc(cc1)[N+](=O)[O-] +CCCCN(N=O)CCCC +[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1 +Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-] +N[C@H](C(=O)O)CSCc1ccccc1 +CCN(C(=S)SCC(=C)Cl)CC +Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3 +CN(C(=O)Nc1ccc(cc1)Cl)C +O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2 +OC1C2OC2c2c(C1O)c1cccnc1cc2 +O=CN(C(=O)N(C)C)C +O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O +CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C +OCCN(N=O)CC +O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-] +Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O +ClCCNCCCNc1c2ccccc2nc2c1cccc2 +Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N +ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-] +OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O +O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1 +COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3 +NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C +CN1CCNCC1 +O=C(c1cnccc1C(F)(F)F)NCC(=O)O +CSCCl +C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O +COc1cccc(c1)N +OCCCCO +COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F +CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC +Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-] +C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12 +CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N\c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+] +[O-][N+](=O)c1ccc2c(c1)CC=C2 +OC(=O)C(CC(=O)c1cccc(c1N)O)N +C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O +CC1CS1 +Nc1nnc(s1)S +ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl +Cc1ccc(c(c1)N)[N+](=O)[O-] +N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N +CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O +O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2c(C)ccc1C +CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O +CCOC(=O)C(Br)C +COc1ccc2c(c1)nc(n2C)N +OCCOCCOCC +CC(OC1OC(=O)C(=C1Cl)Cl)C +COc1cc(N)c(cc1N)OC +OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O +ClCc1ccc(cc1)C +CC(COC(=O)Cc1ccccc1)C +CN(c1ccc(cc1)N(C)C)C +OC(=O)Cc1ccccc1Cl +BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br +[O-][N+](=O)[C@@H](CC)Cl +OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O +CC(=O)OCc1ccccc1[N+](=O)[O-] +BrCCBr +C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1 +Nc1sc2c(n1)c(Cl)ccc2 +CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC +CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC +O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1 +CCP(=O)(OCC)OCC +O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-] +N=c1nc[nH][nH]1 +OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCc2nc[nH]c2)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O +CC1CCCO1 +BrC[C@H](Br)C +O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1 +Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O +O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C +CCOC(=O)[C@H](Br)C +Fc1ccccc1 +c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1 +NCCc1cc(O)c(cc1O)O +CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C +CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C +CCc1ccccc1 +Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C +OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+] +O=CC(=C(Cl)Cl)C(Cl)Cl +Cl/C=C(\C(Cl)Cl)/Cl +[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3 +O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+] +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O +Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2 +COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1 +OCC1CC(C(O1)n1cnc2c1ncnc2N)O +[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1 +ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C +O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O +CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC +OC(=O)c1sccc1S(=O)(=O)N +COc1cc(ccc1N)c1ccc(c(c1)OC)N +OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-] +Nc1cccc(c1)C(F)(F)F +Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-] +OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3 +CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] +BrCC(CBr)Cl +c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3 +Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3 +O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-] +COc1nncc2c1nccc2 +Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-] +CC(=O)OCCOCCOCCOC(=O)C +CNC(=O)O/N=C(/C(=O)N(C)C)\SC +CCCON=O +NC(=O)Nc1ccc(cc1)C +c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31 +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl +Fc1cccc2c1c1cccnc1cc2 +N1C2C1c1cscc1-c1c2csc1 +CCCCCCCCCCCC(=O)NCCO +Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2 +Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C +COc1nc(C)nc(n1)N +OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-] +C[N+]1(C)CCOCC1.Cl +NCCS(=O)(=O)O +ClCCN(c1ccc(cc1)C)CCCl +C1CCCCC[C@H]2[C@H](CCCC1)O2 +[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] +COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na] +CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O +Oc1ccccc1/C=N/c1snc2c1cccc2 +COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-] +COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1 +Oc1ccc(c2c1c(O)c1ccccc1c2O)O +Oc1cccc2c1c1ccc3c(c1cc2)cccc3 +Cc1ccc(cc1)S(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1 +O=NN(N(C(=O)/C(=N/O)/C(=O)C)c1ccccc1)C +OC(=O)C1OC(O/N=C(/c2ccccc2)\N)C(C(C1O)O)O +OCC(CO)(CO)CO +O=C1C(=O)c2c3c1cccc3ccc2 +CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O +CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N +C/C=C/c1cc(OC)ccc1OC +NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C +Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2 +NCCC#N +C=CC=C +[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N +BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-] +CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3 +C1CCCC1 +CC(=O)Nc1ccccc1C +[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-] +COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2 +CC(CCOC(=O)/C=C\c1ccccc1)C +O=NN1CCO[C@H](C1)O +OCc1ccc(o1)C=O +CCN(c1ccc(c(c1)O)N=O)CC +OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C +BrCCOC(=O)C(C(C(=O)OCCBr)O)O +CCCCCCOC[C@H]1CO1 +[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3 +O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2nccc1 +CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O +C1CCOCO1 +O=S1CCOC(=C1C(=O)N)C +CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C +COc1ccc(cc1)CN(N=O)C +OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O +C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1 +C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl +C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3 +ClC(=O)c1ccccc1C 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+OC(=O)c1ccc(c(c1)Cl)Cl +SC[C@@H](C(=O)O)NC(=O)C(SC)(C)C +Nc1ccc(c(c1Cl)Cl)Cl +Cc1nc2c(nc1C)ccc1c2nc(n1C)N +NCCNCCO +COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-] +O=c1[nH]cc(cc1O)C(F)(F)F +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1 +Clc1ccnc2c1cccc2 +Nc1ccc(c(c1)C)c1ccc(cc1C)N +OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C +O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F +CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C +CCc1cccc(c1NC(=O)C)CC +CC(C(C)C)C +CCN(/C(=N/O)/C=O)N=O +C[C@H]1CO1 +OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O +CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C +COC(=O)C(Cl)Cl +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O +c1ncc[nH]1 +OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C +Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N +O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4 +CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2 +OC(=O)CC[C@@H](C(=O)O)N.O.N +Cc1ccc(cc1)C(O)(C)C +CCCCCCCCSCN1C=CN(C1)C +c1ccc(cc1)c1nc2c(o1)cccc2 +n1sc2c(c1)cc(cc2)OC[C@H]1CO1 +[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N 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+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O +Ic1ccc2c(c1)c(N)c1c(n2)cccc1 +n1ccc2c(c1)cc1c(c2)c2ccccc2cc1 +CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl +c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2 +O=NN1CC(=O)NC1=O +CC(CN1CC(OC1=O)C)O +OCC1OC(C(C1O)O)n1ccc(nc1=O)N +CCCNc1snc2c1cccc2 +CCN(c1ccc(cc1)[N+]#N)CC +NC(C(=O)NCC(=O)O)CS +CCCCCN(CCCCC)CCCCC +[O-][N+](=O)c1ccc(o1)c1cscn1 +CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C +CCCCCCCCCCCCCCCCCCCCCCCCCCCCO +O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C +O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC +O=C(Nc1ccc(cc1)O)CC(=O)C +OC1CC(C)(C)N(C(C1)(C)C)O +C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C +COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl +OCCCO/C=C/C=C/C=C/C=C/C=C/CC +ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl +c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1 |