diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/2/test/smiles')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/2/test/smiles | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/2/test/smiles b/models/mutagenicity-mp2d/crossvalidation/2/test/smiles new file mode 100644 index 0000000..f33ebab --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/2/test/smiles @@ -0,0 +1,831 @@ +FC(C(C(F)(F)F)F)F +N#CCC[C@](C#N)(CBr)Br +OC(=O)C(Cl)(Cl)Cl +COc1ccc2c(c1)ccc(c2)C(C(=O)O)C +COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O +N#Cc1ccc(cc1)C1(C)OC1 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1 +c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1 +[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5 +CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O +CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O +CCCON(C(=O)c1ccccc1)OC(=O)C +O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C +CCOc1ccccc1OC[C@@H]1CNCCO1.Cl +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC +CCC(C1NC(=O)C(=C1O)C(=O)C)C +OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl +Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2 +BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl +O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C +O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C +COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-] +OCCCCCl +O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O +COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C +[O-][N+](=O)NC(=N)NC +CCNc1snc2c1cccc2 +Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1 +COc1cc(F)ccc1[N+](=O)[O-] +Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O +CCCCOC(=O)C=C +[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C +N[C@@H](C(=O)O)Cc1ccc(cc1)F +O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O +CCCCO +[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-] +CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl +c1cc(cc(c1)c1ccccc1)c1ccccc1 +COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O +COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O +CCOS(=O)(=O)c1ccccc1 +CCN(c1ccccc1)Cc1ccccc1 +O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1 +NC(=N)c1c(F)c(F)ccc1C(F)(F)F +N#Cc1ccc(cc1)[C@]1(C)OC1 +Cc1ccc2c(c1C)c1ccccc1cc2 +ClCCBr +O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2 +CCc1nn(c(c1Cl)C(=O)N)C +COC(=O)C(NC(=O)C)CSCC(Br)C +CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1 +CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+] +N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F +O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2 +O=NN(Cc1ccc(cc1)C(=O)O)C +Cc1ccc2c(c1)nn[nH]2 +CCc1nc2c(nc1CC)ccc(c2C)NC +O1C=CC2C(C=C1)O2 +O=C1NC(=O)C(=C(Cl)Cl)C1 +OCc1c(N)cccc1[N+](=O)[O-] +CC(OC(=O)COc1ccc(cc1Cl)Cl)C +OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O +ClC(=O)c1ccccc1Cl +COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC +Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C +CC(=O)c1ccc(c(c1Cl)Cl)Cl +CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C +Clc1ccc(c(c1)N)Cl +O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2 +CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-] +OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C +CCCCCCCCCCCCCCCCCCN +ONc1ncnc2c1nc[nH]2 +CNC(=O)Nc1ccc(cc1)C(C)C +CC(=O)ON(c1ccccc1C)C(=O)C +ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl +c1ccc2c(c1)cnnc2 +CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +OC(=O)[C@H](Oc1ccc(cc1C)Cl)C +O=C1CCCCCO1 +Oc1nnc(c(n1)O)C +OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1 +OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C +O=C1OC(=O)c2c1cc(cc2)C(=O)O +O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C +Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl +Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-] +N#N=NC(c1ccccc1)c1ccccc1 +CCCCN(CC[C@H](O)C)N=O +[O-][N+](=O)c1[nH]cnc1c1ccccc1 +ClCC(C(Br)(C)C)Br +OC(=O)Cc1ccc(cc1)[N+](=O)[O-] +CC1=NNC(=O)N(C1)N=Cc1cccnc1 +Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O +O=NN1CCOCC1 +Nc1cccc2c1c(N)ccc2 +OC1C=Cc2c(C1O)nccc2 +CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 +CCC(=O)/C=C/C1C(=CCCC1(C)C)C +O=NN(C(=O)Oc1ccccc1OC(C)C)C +CC12OOC2(C)c2c(O1)cccc2 +CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1 +Nc1ccc2c(c1)nc1c(c2)cccc1 +O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@@H]3CC[C@@H]1O)C +Oc1ccccc1O +Cc1ccccc1C +Nc1cc(N)c(c(c1)[N+](=O)[O-])C +O=Nc1ccc(cc1)Nc1ccccc1 +CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C +OC(=O)CCCC(=O)O +OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C +OC(c1ccccc1)CN=N#N +c1ccc(cc1)Nc1cccc2c1cccc2 +CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F +O=C1c2ccccc2-c2c3c1cccc3ccc2 +NCC(=O)O +OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C +S1CC1 +OCCCCN(N=O)C +OCC1CC1 +Cc1ccco1 +NCCNc1cccc2c1cccc2 +Nc1ccc(cc1Br)c1ccc(c(c1)Br)N +CC=O +O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1 +CC(OC[C@@H]1OC1)(C)C +C1CCCCCC2C(CCCC1)O2 +CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C +O=C1c2ccccc2CCc2c1cccc2 +ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O +CC(=O)OC[C@@H](CO)O +CCCCN=NC(OO)(C)C +CC(COC(=O)C=C)O +Cc1ccc2c(c1)cccc2 +CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C +Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O +O=C1NC(=O)c2c1cccc2 +OO[C@]12C=C[C@@H]3[C@@H]([C@@]2(C)CC[C@@H](C1)O)CC[C@]1([C@H]3CC[C@H]1[C@@H](CCCC(C)C)C)C +C/N=N/O +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-] +CCCCCCCC(=O)O +c1ccc2c(c1)[nH]nn2 +COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1 +CCCC[C@H](C=O)CC +OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl +c1ccc2c(c1)c1c(cn2)cnc2c1cccc2 +[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2 +Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1 +CNc1ccc(cc1)N=Nc1ccc(cc1)NC +O=Nc1cccc(c1)c1ccccc1 +CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3 +[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F +CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N +Clc1ccc(c(c1)C(=O)O)Cl +[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-] +OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC +[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C +c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4 +OCC(C(=O)O)N +[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1 +OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C +Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O +Clc1c(Cl)cnn(c1=O)S(=O)(=O)C +CNC(=O)ON(C(=O)NC)C(=O)NC +C[n+]1c2ccccc2cc2c1cccc2.Cl +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-] +O=Nc1ccccc1C +c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1 +NC(=O)c1cnccc1C(F)(F)F +[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1 +CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-] +NC(=O)N/N=C/C(=O)O +[O-][N+](=O)c1ccccc1S(=O)(=O)O +Nc1cccc2c1snc2Cl +COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O +OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 +CCOC(=O)C(C(=O)C)Cl +CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C +N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1 +CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1 +O=CN(c1ccc2c(c1)cccc2)O +COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC +CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O +O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C +COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-] +ClCc1cnc(nc1Cl)Cl +Br/C=C/c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2 +COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C +O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2 +CC(=O)Nc1ccc(cc1)Oc1ccccc1 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N +S=C=S +c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1 +CC[N+](=C1C=CC(=C(c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O +CC(=O)Nc1snc2c1cc(Cl)cc2 +CCOc1ccccc1N +O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C +Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C +COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl +Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N +CC([N+](=O)[O-])(Cl)Cl +Br/C=C/Br +CC(C(=O)NCc1ccccc1)NCc1ccccc1 +OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2 +NC(=O)OCc1ncc(n1C)[N+](=O)[O-] +O=NN(Cc1ccc(cc1)C)C +Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 +C[N+](Cc1ccccc1)(C)C.Cl +NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C +Clc1cc(Cl)cc(c1)Cl +O=C1C=CC2=[N+](C(/C(=N/c3ccccc3)/C2=C1)(c1ccccc1)c1ccccc1)[O-] +CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl +O=Nc1ccc2c(c1)cccc2 +COC1=CC(=O)C(=O)C(=C1)C(C)(C)C +CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC +O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1 +Nc1cccc2c1-c1ccccc1C2 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F +O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C +CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C +ClCC(Cl)(Cl)Cl +CN(Cc1ccccc1)C +CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2 +O=C(C(Br)(C)C)NCc1ccccc1 +COP(=O)(SC)OC +Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O +ClC(Br)Br +O=NN(Cc1ccc(cc1)Br)C +CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12 +CCc1ccc(nc1)C +CCCCCCOC(=O)C=C +CP1(C)NP(C)(C)NP(N1)(C)C +ClC(=O)c1ccccc1 +CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C +COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C +[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-] +Nc1nc2c(n1C)c(C)cc1c2nccn1 +COc1cc(CNC(=O)C(Br)C)ccc1OC +CC(=C)C +OCC=C +[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-] +Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O +ClC[C@H]1CO1 +Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1 +OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C +ClC(C1=C(Cl)C(=O)OC1O)Br +[O-][N+](=O)c1cccc(c1N)C +Cc1ccc(c2c1c1ccccc1[nH]2)C +NCCNCCNCCNCCN +NNS(=O)(=O)c1ccc(cc1)C +CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C +CC(=O)NNc1ccccc1 +O=Nc1ccc(cc1)O +[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F +O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl +COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-] +O=C(c1ccccc1)c1ccccc1 +OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C +BrCC(c1ccccc1)Br +[O-][N+](=O)c1ccc(cc1)COc1ccccc1 +Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-] +[O-][N+](=O)c1nc[nH]c1c1ccccc1 +COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O +C[C@H](C=O)CC +c1ccc2c(n1)c1[nH]ccc1cc2 +COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N +ClC(=O)c1c(Cl)cccc1Cl +O=NN(C(=O)c1c(NC)ncn1C)C +O1CC1 +[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1 +COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2 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