diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/4/test/smiles')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/4/test/smiles | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/4/test/smiles b/models/mutagenicity-mp2d/crossvalidation/4/test/smiles new file mode 100644 index 0000000..5b85856 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/4/test/smiles @@ -0,0 +1,831 @@ +[O-][N+](=O)c1cccc2c1cccc2 +OCc1ccnc2c1cccc2 +CN(c1nc(C)c(c(n1)O)C)C +COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2 +Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N +COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br +BrCc1cccc(c1)[N+](=O)[O-] +Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O +Cc1c2ccccc2cc2c1c1ccccc1cc2 +CC(=N)S +CN1C=CN(C1/C=N/O)CCOCC#C +CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C +N#N=Nc1nc2c([nH]1)cccc2 +N1CCc2c(C1)cccc2 +COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O +Nc1ccc2c(n1)n1cccc(c1n2)C +COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O +ClCCOP(OCCCl)OCCCl +CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N +CCCCOP(=O)(OCCCC)OCCCC +CN(N=O)C[C@@H](CO)O +Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O +[O-][N+](=O)c1ccc2c(c1)nc[nH]2 +Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N +O=C1CCCC2=C1C(C)(C)C(C2(C)C)C +Nc1[nH]c(=O)c2c(n1)[nH]nn2 +OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2 +CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C +OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C +Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F +[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O +O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C +CSc1ccc(cc1)Cl +COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C +OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C +Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O +[N-]=[N+]=NCCc1ccccc1 +Oc1ccc(cc1)/C=N/c1snc2c1cccc2 +CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C +Nc1cc([N+](=O)[O-])c(cc1Cl)N +OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1 +[O-][N+](=O)c1cccc(c1)C(F)(F)F +Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N +COc1cc(N)c(cc1N)[N+](=O)[O-] +BrCc1ccccc1[N+](=O)[O-] +OC(=O)c1c(Cl)cccc1Cl +CC(C1CCC2(CC1)OC2)(C)C +c1ncn[nH]1 +Cc1cc2c(C)cccc2c2c1c1ccccc1cc2 +CCCCN(CCCC)CCCC +CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3 +Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-] +COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl +ICCc1ccc(cc1)OCc1ccccc1 +ClCCNC(=O)N(CCCl)N=O +CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC +CC[C@@H](CN)O +CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O +O[C@@H](c1ccccc1)C#N +OC(=O)/C=C/c1ccc(c(c1)O)O +Clc1cccc2c1cc1ccccc1c2 +COc1ccc(cc1C(C)(C)C)O +OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O +CCCN(CCC)CCC +O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O +OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C +c1cccs1 +NNc1scc(n1)c1ccc(cc1)N +CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C +CCCCCCCCCC=C +[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1 +Sc1nc2c(s1)cccc2 +N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1 +ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl +OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C +Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O +NCCc1c[nH]cn1 +BrC(C1=C(Cl)C(=O)OC1)Br +COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2 +Cc1ccc2c(c1)ccc1c2cccc1 +[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C +Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C +OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-] +C1CC2=CC3C(C=C(C1)O2)O3 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N +O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-] +Fc1c(N)cc(c(c1Cl)F)Cl +OC1CC[N+](CC1)(C)C.[Cl-] +CCOCCOCCOCC +CC1Cc2c(C1=O)c1C(=C)CCC3C(c1c(c2O)C)C3(C)C +O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-] +OCc1c(CO)cnc(c1O)C.Cl +CCCCCCCC[C@H]1CO1 +[O-]P(=O)(OC)O +O=C(C1OC1)NCc1ccccc1 +COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC +CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O +COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3 +ClC(=C1C=CC(=O)O1)Cl +CC(COS(=O)(=O)C)C +OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C +Nc1ccccc1SCSc1ccccc1N +ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl +ClC(=O)OCc1ccccc1 +COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3 +CC(C(=O)Nc1ccccc1)C +Oc1cccc(c1)/C=N/c1snc2c1cccc2 +[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-] +OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO +OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3 +O=NN(CCCC(c1cccnc1)O)C +CCCCN1C2C1c1ccccc1-c1c2cccc1 +O=NN(CCN(C)C)C +CC(=O)Nc1ccc(cc1)S(=O)(=O)N +OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1 +Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C +OC(=O)C1OC1C(=O)O +O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1 +[O-][n+]1ncc2c(c1)ccnc2 +Cc1c(C)cccc1C +CC(=O)N(c1ccc2c(c1)cccc2)O +Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C +O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1 +CCCCCCCCCCCCCC(=O)O +O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O +CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C +c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3 +Nc1ccccn1 +[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2 +BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3 +ClC#N +CCCC[C@H](COCCC#N)CC +CN=C=S +[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+] +Cc1ccccc1/N=N/c1ccc(cc1)N(C)C +OC[C@H]([C@H](CO)O)O +CN(CCN(c1ccccn1)Cc1cscc1)C.Cl +CCc1c2ccccc2cc2c1c1ccccc1cc2 +CCC(=O)C=C +Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C +CNC(=O)NO +COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] +CC(=C)[C@@H]1CC=C(C(=O)C1)C +NNc1nncc2c1cncc2 +CC(Nc1ccccc1)C +CC(Cc1ccc(cc1)C(=O)C)C +CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+] +CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12 +NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl +ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl +CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O +O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)C)C)C +C=CCc1ccc(c(c1)OC)O +CCCCOC(=O)c1ccc(cc1)N +Cc1ccc(c(c1)N)O +CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C +COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O +CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C +Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC +OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O +COC1=CC(=O)C=CC1=O +C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O +O=C1CCCCCCCCCCCCCCO1 +OCC1OC(Oc2cc(C)ccc2NS(=O)(=O)N(C)C)C(C(C1O)O)O +OCCNc1ccc(c(c1)O)C +O=C1CCc2c1cc(C)c1c2ccc2c1cccc2 +BrC(c1ccccc1)C(=O)NCc1ccccc1 +CNC(=O)ON +CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1 +O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O +Nc1cnn(c(=O)c1Cl)c1ccccc1 +NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl +BrCC1=C(Br)C(=O)OC1O +Nc1[nH]cc2-c(n1)ncn2 +NC(=O)/N=N/C(=O)N +CC(C1=C/C(=C/C=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C)(C)C +NCCC(N)C +CC(=O)CCOOCCC(=O)C +[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1 +CCCCCCCCC +OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1 +CCc1ccc(cc1)[N+](=O)[O-] +COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4 +Clc1ccc(c(c1)C)O +[N-]=[N+]=NCCC(C(=O)O)N +Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O +c1ccc2c(c1)c(OC[C@H]1CO1)ccc2 +OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C +Nc1ccc(cc1)Sc1ccc(cc1)N +[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-] +COS(=O)(=O)C +CNC[C@@H](c1cccc(c1)O)O.Cl +OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C +BrC[C@H](c1ccccc1)Br +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C +[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-] +[O-][n+]1cccc2c1C1OC1C=C2 +C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl +NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O +CC(=C)C(=O)OC[C@@H](CBr)Br +[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N +OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O +N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +BrCc1ccc(cc1)Br +C1CCC(CC1)[N@@]1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1 +C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O +OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO +O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C +O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl +BrCCCBr +Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-] +CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1 +CCCCCCCCCCCCO +CCCSC(=O)Cl +FC(=C(F)F)F +Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1.Cl 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+O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C +CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C +COCCN(c1c(C)cccc1C)C(=O)C(=O)O +OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl +CCCCCCC[C@@H]1CCC(=O)O1 +OS(=O)(=O)O.Nc1ccc(c(c1)C)N +O=c1n(C[C@H]2CO2)sc2c1ccc(c2)OC[C@H]1CO1 +CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-] +c1ccc2-c3c([C@@H]4[C@H](c2c1)O4)c1ccccc1c1c3cccc1 +OCCCc1ccccc1 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N.O +O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C.Cl +COc1ccc(cc1)C1OC1C +[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl +[O-][N+](=O)/C=C/c1ccco1 +Cc1ccc(c(c1)C)O +OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O +C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C +O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1 +CCCCN(CC)CC +CN([C@H]1C(=O)C(=C([C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C(=O)N)C +N#N=NCC1OC(O)C(C(C1O)O)O +[O-][N+](=O)c1cccc2c1nc1ccccc1n2 +CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C +ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl +COc1cccc(c1C(=O)N)OC +CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C +OC(=O)C1(N)CCCC1 +O=c1ccc2c(o1)cc1c(c2)cco1 +OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3[N@]4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O +O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N +Nc1ccc2-c3c(Cc2c1)cc(cc3)N +OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2 +CCCCCl +Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O +[O-][N+]1(C)CCC(=CC1)c1ccccc1 +[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-] +[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-] +Clc1ccc(cc1)[N+](=O)[O-] +Nc1cnc2c(c1)nc1n2cccc1 +OC[C@H](COP(=O)(O)O)O.[K+].[K+] +Nc1ccc(c(c1C)N)/N=N/c1ccccc1 +OC(=O)[C@@H]1CC(N(C1(C)C)O)(C)C +CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC +OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3 +CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C +[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1 +[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-] +Nc1ccc2c(c1N=Nc1ccccc1)cccc2 +Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1 +[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-] +Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N +Nc1cc2cccc3-c4c(-c(c1)c23)cccc4 +COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2 +OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C +c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2 +Cn1c(N)nc2c1cccc2 +S(Cc1ccccc1)Cc1ccccc1 +Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O +CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C +COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 +COCCl +[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O +[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+] +[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1 +[O-][n+]1cccc(c1)C1CCC(=O)N1C +C=Cc1ccc(cc1)N +N/N=c/1\sc2c(n1C)cccc2 +Oc1cccc(c1)[N+](=O)[O-] +Nc1nc2c(n1C)cc1c(n2)nccc1 +ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl +Nc1nc2c(s1)cccc2 +CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2[C@@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC +OOC(N=NC)(C)C +c1ccc(cc1)NN=Nc1ccccc1 +OCP(CO)(CO)CO +O=C(C(=C)C)OCCOCCOC(=O)C(=C)C +BrCCOC(=O)C=C +CC(NCC(c1ccc2c(c1)cccc2)O)C +Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-] +CCOc1ccc2c(c1)sc(n2)N +CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC +[O-][N+](=O)c1ccc(c(c1)O)N +Cc1ccncc1 +c1cnc2c(c1)C=C[C@H]1[C@@H]2O1 +Nc1ccc(cc1)S(=O)(=O)N +CSc1nnc(c(=O)n1N)C(C)(C)C +O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C +COc1cc(Cl)nnc1c1ccccc1 +Cc1ccc2c(c1)c1cc(C)ccc1cc2 +CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)O.[Na+] +Sc1[nH]cnc2-c1ncn2 +[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3 +C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=C\C(=O)O +c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3 +COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C +CCCCCC(=O)N +Cc1cccc2c1nn[nH]2 +Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl +COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O +BrC(C(Br)(Br)Br)Br +Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-] +COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O +OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2 +OC(=O)CCCc1c[nH]c2c1cccc2 +O=NC([N+](=O)[O-])(C)C +BrC(C1=C(Br)C(=O)OC1O)Br +NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N +OC1C=Cc2c(C1O)ccc1c2cccc1 +COc1ccc(cc1)[N+](=O)[O-] +CCCCCCc1ccc(cc1O)O +ClCC[N+](C)(C)C.[Cl-] +ClC1OC1CBr +OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN +CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N +CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C +Cc1cc(cc(c1)C)[N+](=O)[O-] +CCCCCC(/C=C/C=O)O +CCCCCC(=O)OCC=C |