diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/0/test/smiles')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/0/test/smiles | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/0/test/smiles b/models/mutagenicity-mp2d/crossvalidation/0/test/smiles new file mode 100644 index 0000000..c4d5233 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/0/test/smiles @@ -0,0 +1,831 @@ +COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3 +COc1nsc2c1cccc2N +O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2 +[O-][N+](=O)NC(=N)N(N=O)CCC +COc1c2cc(OC)ccc2nc2c1cco2 +C=CCOC(=O)c1ccccc1N +CC(CNc1snc2c1cccc2)C +[Al]#P +O=S1(=O)OCCCO1 +C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O +OC(=O)CS +CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC +Nc1nc2c([nH]1)cccc2 +O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-] +C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C +Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N +CCCNCCC +O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C +O1CCOCCOCCOCCOCC1 +N#CCC[C@H](C#N)C +ClCC(=O)Nc1snc2c1ccc(c2)Cl +Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O.[Na+].[Na+] +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl +Nc1ccc(cc1C)NOS(=O)(=O)O +CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C +O=C1CCC(N1)C(=O)N1CSCC1C(=O)O +O=C1C=Cc2c(C1=O)cccc2 +COc1nsc2c1cccc2OCC1CO1 +CCCCC1CO1 +CNC(=O)ONC(=O)C +C(COC[C@@H]1OC1)CCOC[C@@H]1OC1 +O=C1C=C(C)C(=O)c2c1cccc2 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N +Br/C(=C\c1ccccc1)/[N+](=O)[O-] +CC(=O)Nc1ccc(cc1)O +Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1 +Nc1cccc2c1snc2 +OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2 +Cc1cccc(c1)[N+](=O)[O-] +C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1 +Fc1ccc(c(c1)[N+](=O)[O-])F +ONc1c(C)cccc1C +COCCOCCOP1(OCCOCCOC)NP(OCCOCCOC)(OCCOCCOC)NP(N1)(OCCOCCOC)OCCOCCOC +Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1 +CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4 +O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2 +C/C=C/C=O +COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C +CC(=O)N/N=C/C1=CN(O)c2c(N1O)cccc2 +CCN(c1ccc2c(c1)oc(=O)cc2C)CC +Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3 +CN1CCOCC1 +O=CC(=O)C +Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl +C1CCCN1 +COc1cc(ccc1NC(=O)C)NC(=O)C +ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC +CNCCS(=O)(=O)O +CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC +C1CCCC2C(CC1)O2 +Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O +OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2 +CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O +Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-] +[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1 +Nc1cc(N)c(cc1/N=N/c1ccccc1C)C +CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC +Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2 +OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-] +COc1ccc(cc1)C(=O)C1OC1c1ccccc1 +O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C +O=Nc1cc(ccc1C)[N+](=O)[O-] +CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C +OCC(C(CO)O)NC(=O)C1CC([N+](=O)C1(C)C)(C)C +CC(CCON=O)C +Clc1ccc2c(c1)nc([nH]2)N +OCCCN(N=O)CC +Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O +[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O +O1CC1Cc1ccccc1 +CCCCC/C(=C/c1ccccc1)/C=O +Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O +CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC +CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC +[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C +ONc1ccc(cc1)/N=N/c1ccccc1 +OS(=O)(=O)O.COc1cc2N(C)[C@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@@](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[N@@]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 +N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1 +Fc1c(F)c(F)c(c(c1F)Cl)F +OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N +C[C@]1(OC1)c1ccccc1 +[O-][N+](=C1CCCC1)[O-] +O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C +N#CCCNCCC#N +CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O +O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1 +O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 +OC1=C(O)C(=O)C1=O +O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2 +c1cc2ccc3c4c2c(c1)ccc4cnc3 +COc1nc2c(CBr)cccc2nc1OC +CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC +C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C +Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1 +CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC +C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O +Clc1cccc(c1)C(=O)Cl +OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1 +OCc1ccc(cc1)F +Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C +OCC1OC(C(C1O)O)n1cc(O)c(nc1=O)N +O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4 +BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-] +OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2 +Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O +[O-][N+](=O)c1ccc(cc1)Sc1ccccc1 +CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O +COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C.Cl +Nc1sc2c(n1)c(C)ccc2 +OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N +Cc1ccc(c(c1)N)C +O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1 +COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O +CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC +O=CN(c1ccc(cc1)c1ccccc1)O +CCCCCCN(C(=O)N)N=O +COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO +CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C +Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C +CNc1ccc2c(c1)c1cc(O)ccc1cc2 +CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C +CN(N=O)C[C@H](O)C +[O-][N+](=O)c1cccc(c1C)N +Cc1cc(C)cc(c1)O +Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N +C=CC(=O)OC(C)(C)C +OOC(c1ccccc1)(C)C +O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-] +OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C +O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C +Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2 +C=CCCC1CO1 +O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1 +c1ccc2c(n1)c1c(cc2)CCC2C1O2 +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C +CC(=O)Nc1cccc(c1C(=O)O)N +CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C +CCCCN(CCO)N=O +OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O +OC(COc1cccc2c1OCC(C2)O)CNC(C)C +C[C@H]1CC(=O)O1 +CC1=CC(C)(C)Nc2c1cccc2 +N/N=C/1\N=NC=C2[C@@H]1C=CC=C2 +OC(=O)C(Oc1cccc2c1cccc2)C +COC(=O)COc1ccc(cc1Cl)Cl +O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C +O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2 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+c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4 +Cc1c2ccccc2c(c2c1cccc2)C +O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2 +O=NN(Cc1cccc(c1)C(F)(F)F)C +Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C +CC(c1ccccc1)N(C)C +O=c1ccc2c([nH]1)ccc1c2nc(n1C)N +Oc1ccc2c(c1)nc(n2C)N +Nc1ccc2c(c1)ccc1c2cccc1 +COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-] +CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC +Cc1c[nH]c(=S)[nH]c1=O +CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC +OC(=O)COc1ccc2c(c1)cccc2 +CCCCCC(=O)O +N1C2C1c1cccc3c1-c1c2cccc1C1C3N1 +CNC(=O)ON.Cl +OC(=O)c1ccc(cc1)C +NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1 +OCC(COP(=O)(O)O)O +OC1C(OC2OC(C(=O)O)C(C(C2O)O)O)C(OC(C1O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C +[O-][n+]1cccc2c1cccc2 +CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1 +O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C +CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)N(CC)CC)CC +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O +Cc1ccc(cc1)OC[C@@H]1OC1 +CCCCOP(=O)(Oc1ccccc1)OCCCC 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