diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/8/test/smiles')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/8/test/smiles | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/8/test/smiles b/models/mutagenicity-mp2d/crossvalidation/8/test/smiles new file mode 100644 index 0000000..ae315b7 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/8/test/smiles @@ -0,0 +1,831 @@ +CCn1c(N)nc2c1ccc1c2nc(cn1)C +SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N +ClN1C(=O)N(C(C1=O)(C)C)Cl +CCCC[C@H](COC[C@H]1CO1)CC +Nc1ccc2c(c1)[nH]c1c2cccc1 +O=NN(c1ccccc1)COC(=O)C +CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O +COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F +c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1 +Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O +Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2 +COc1ccc(cc1)C(=O)/C=C/c1ccccc1 +Cl[Cu]Cl +O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1 +CC(=O)Nc1snc2c1cccc2 +N#N=Nc1nc2c(n1C)ccc1c2cccc1 +O1C[C@@H]1COc1ccccc1 +CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O +COC(=O)c1ccccc1S(=O)(=O)N +BrCC(=C)Br +OC(=O)O.N.N +c1ccc2c(c1)[nH]c1c2ccnc1 +Cc1cc2ccccc2c2c1cc1ccccc1c2 +Oc1ccc2c(c1)[nH]c1c2ccnc1C +O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl +CCC(=O)OCc1cccc(c1)[N+](=O)[O-] +COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC +Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-] +COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2 +COC(=O)C(=C)C +C1CCC2C(C1)c1ccccc1C1C2O1 +COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1 +c1ccc2c(n1)c1ccc3c(c1cc2)nccc3 +CCCCCCCCCCCCCCCCCC1=NCCN1CCO +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O +Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-] +OC(=O)Cc1ccc(cc1)N +CNc1snc2c1cccc2 +OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl +CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C +Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl +[O-][N+](=O)c1cccc2c1snc2 +Clc1ccccc1Cl +Nc1ccc(cc1C)Cc1ccc(c(c1)C)N +c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2 +COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)c1cccs1 +O=NN(C(=N)N[N+](=O)[O-])C +ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl +OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C +CSCNc1ccccc1C(=O)C +O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-] +[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1 +OCc1ccccc1 +O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-] +COc1c2ccccc2nc2c1cco2 +Nc1ccc2c(c1)c1ccccc1cc2 +[O-][N+](=O)c1ccc2c(c1)cc[nH]2 +C=CCCCC[C@@H]1OC1 +O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C)O)C +CC(=O)Nc1cccc(c1)C +NCCNCCNCCN +CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC +[O-][N+](=O)[C@@H](CC)C +Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-] +O=CN(N=O)C +O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C +Nc1ccc2-c3c4c(-c2c1)cccc4ccc3 +BrCCCCCCCC(=O)O +CN1CCC=C2C1CCc1c2nc(s1)N +S1CCSCC1 +c1ccc2c(c1)c(CC[C@H]1CO1)ccc2 +ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl +OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C +CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl +Cc1ccc2c(c1)c(C)c1c(c2)cccc1 +NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +c1ccc2c(c1)oc1c2cccc1 +Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1 +COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+] +Nc1ccc(c(c1)[N+](=O)[O-])C +COP(=O)(O)O +CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C +O=c1nc[nH]c2c1cccc2 +Cc1cc(nc(n1)O)C1CC1 +O=c1n(CC2CO2)sc2c1cccc2 +ClCCC(=O)N(c1snc2c1cccc2)CC(C)C +ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1 +CC(C(=O)N(Cc1ccccc1)C)Br +Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1 +CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-] +O=C(Nc1ccc(cc1)C)CC(=O)C +N#CCCC(=O)CCc1ccc(cc1)C(=O)O +OCc1occ(c(=O)c1)O +CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1 +Nc1ccc(cc1)N.Cl.Cl +[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-] +C/C=C/1\C[C@H]2C[C@@H]1C=C2 +CCOc1snc(n1)C(Cl)(Cl)Cl +CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC +Oc1cccc(c1C)O +CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC +NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F +Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 +Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C +[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-] +ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C +Nc1ccc(cc1)[N+](=O)[O-] +O=Nc1ccc(cc1)c1ccccc1 +ClCc1ccc(cc1)F +[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3 +c1ccc2c(c1)scn2 +Nc1ccc(cc1)c1ccccc1 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2 +Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl +Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl +Brc1ccc(cc1)/C=C/C(=O)c1ccccc1 +O=NN(C(=O)Oc1ccc(c(c1C)C)C)C +Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1 +C/C(=C/COC(=O)C)/CCC=C(C)C +Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3 +O=Nc1[nH]cnc1c1ccccc1 +Clc1cccc2c1nccc2 +O=C1c2ccccc2-c2c1cccc2 +COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C +COc1ccc(cc1)C(C=C)O +CC/N=[N+](/CC)\[O-] +CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C +Clc1cccc(n1)Cl +ClCCN(c1cnc(nc1O)O)CCCl +CNC(=O)CSP(=S)(OC)OC +Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl +Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3 +CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2 +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1 +ClCCN(C(=O)NC1CCC(CC1)C)N=O +COP(=S)(OC)Cl +CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C +COCCOCCOCCOC +O=Cc1cccc(c1)[N+](=O)[O-] +O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C +Fc1ccc2c(n1)cccc2 +Nc1cccc2c1cccc2 +OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C +CC(=O)c1ccccn1 +C[C@@H]1CNC[C@H](O1)C +CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C +[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1 +OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C +CN=NO +CCCCN(CCC(=O)C)N=O +OCc1ccc(cc1)NNC(=O)C +OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+] +c1ccc2c(c1)cc1c(c2)c2cnccc2cc1 +OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl +O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C +CC(NC(=O)Nc1ccccc1)C +CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C +Nc1ccc2c(c1)cc1c(c2)cccc1 +Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1 +NNCCO +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C +O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3 +OC[C@@H]1SCCN1N=O +OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C +O=C(Nc1snc2c1cccc2)Nc1ccccc1 +Fc1c(F)c(F)c(c(c1Cl)F)Cl +Oc1ncc2c3c1ccc1c3c(cc2)ccc1 +Cn1cc2c(n1)cc(cc2)[N+](=O)[O-] +Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O +C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1 +ON1C(C)(C)CCCC1(C)C +N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-] +CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC +COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl +C/C=C/C +OCCN(C(=O)Nc1ccccc1)C +Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C +N#Cc1ccccc1C +CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC +COc1nncc2c1cncc2 +CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C +Oc1cc(Cl)c(cc1Cl)O +Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3 +Nc1nc(N)nc(n1)N +OC(=O)CCCCCCCCCCCNC(=O)C1CC(N(C1(C)C)O)(C)C +ClCc1ccc(cc1)Cl +OCN=N +OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3 +OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2 +Nc1cccc2c1cc1ccccc1n2 +OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O +OC(CN=[N+]=[N-])CN=[N+]=[N-] +Clc1cc(Cl)nc(n1)N +Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O +[N-]=[N+]=NC[C@H](C(=O)O)N +NC(=O)c1cccnc1 +O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1 +OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2 +[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-] +CC1=CC1 +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O +CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] +N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C +Cc1nnc(c(=O)n1N)c1ccccc1 +C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C +Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl +COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C +OC(=O)c1cccc(c1N)O +C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C +CC(=O)OCC12OOC2(C)c2c(O1)cccc2 +NCCN1CCNCC1 +C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC +CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C +COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C +COP(=O)(OC=C(Cl)Cl)OC +OC(=O)c1ccccc1.[Na+] +Clc1nnc(c(c1)O)c1ccccc1 +[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C +OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO +OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl +CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC +CC(OS(=O)(=O)c1ccc(cc1)C)C +Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3 +ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl +OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O +CCCCCCC1OC1 +Cc1ccccn1 +Clc1ccc(c(n1)C(=O)O)Cl +Cl[C@H]1O[C@H]1CBr +[O-][N+](=O)c1cccc(c1Cl)Cl +CN(CC[C@H](c1ccccn1)c1ccccc1)C.OC(=O)/C=C\C(=O)O +CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3 +Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl +Cc1cc(C)nc(n1)N +Sc1ncnc2c1[nH]cn2 +OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O +CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C +COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC +CCc1c2ccccc2c(c2c1c1ccccc1cc2)C +Clc1ccc(cc1)c1nc2c(o1)cccc2 +BrCc1c2ccccc2c(c2c1cccc2)C +CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1.Cl +CN(c1nc2c(n1C)ccc1c2cccn1)C +COc1ccc(cc1)Nc1ccc(cc1)OC +NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] +O=Cc1ccc2-c1cocc2COC(=O)CC(C)C +COC(=O)C(=C)Cl +C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C +CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC +CCCCCCCCCCCCOC[C@@H]1OC1 +Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-] +CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C +COc1c2ccc(cc2nc2c1cco2)O +[O-][N+](=O)c1ccnc2c1cccc2 +CCCCCN1C2C1c1ccccc1-c1c2cccc1 +CC(NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C +COc1cccc2c1C(=O)c1c(C2=O)cccc1 +Clc1ccc(cc1)CC1OC1 +OCCNCCO +Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O +O=CC=C(Cl)Cl +[O-][n+]1ncc2c(c1)nccc2 +O=C(c1ccccc1N)OC1CCCCC1 +OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO +COC(=O)C1(OC1(CC)C(O)C)C(=O)N +CCCCCCCCCC[C@@H]1OC1 +Oc1ccc(c2c1cccc2)O +NCCCN +O1CCOCCOc2c(OCCOCC1)cccc2 +BrCc1ccc(cc1)[N+](=O)[O-] +COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C +O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O 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+[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-] +c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2 +CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C +SCc1ccccc1 +ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl +CCCCC[C@](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O)(O)C +[O-][N+](=O)c1ccc2c(c1)NCC2 +OCNC(=O)c1ccc(cc1)Cl +CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+] +Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1 +CCCCOCCO +Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl +CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N +COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2 +C/C=C/Cl +[O-][N+](=O)c1ccc(c(c1)C)N +CN([C@@H]1C(=O)C(=C([C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C(=O)N)C +Cc1ccc(o1)C +Cc1cc2c(NC(=O)CCl)snc2cc1 +C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O +CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C +BrC(=C)C(=O)O +c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4 +COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-] +CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O +Oc1cc2c(c3c1cccc3)ccc1c2cccc1 +O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2 +CC[C@H]1CO1 +c1cnc2c(c1)c1c(cc2)CCC2C1O2 +CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1 +Oc1cccc2c1cccn2 +Nc1ccc2c(c1)c1ccccc1[nH]2 +O=C(c1ccccc1)/C=C/c1ccccc1 +c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4 +CC(c1c(N)ccc2-c3c(Cc12)cccc3)C +CCCCC +OC(=O)CCC(=O)O.[Na+] +COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4 +ClNc1nc(NCl)nc(n1)NCl +Fc1ccc2c(c1F)nccc2 +ClC[C@H](O[C@@H](CCl)C)C +S=C1SSC2=NCCN12 +Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl +Fc1ccc(cc1)C1OC1C(=O)c1ccccc1 +C=CCCC(C=O)CC +CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C +O=C1C=CC(=O)C(=C1)Cl +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F +CCCCCCCC(=O)Nc1snc2c1cccc2 +CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2 +O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1 +CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C +Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C +[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-] +COc1cc2cccnc2c(c1)[N+](=O)[O-] +COC(=O)CC(=O)C +CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC +CC(=O)OCc1c2ccccc2c(c2c1cccc2)C +CC(CON=O)C +Cc1c(C)ccc(c1C)C +C[n+]1c2ccccc2c(c2c1cccc2)N +Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O +[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C +CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC +CC(=O)Cl +C/C(=C/1\C(=O)[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C)/O +CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C +[O-][N+](=O)c1ccccc1C +CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1 +CCC(COC(=O)CCCCC(=O)O)CCC(=O)C +Cc1ncc(nc1)C +Clc1ccc(c(c1Cl)O)Cl +[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C +O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C +COS(=O)(=O)F +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F +O=C1CCC(=O)O1 +O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1 +CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C +[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2 +CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC +O=Nc1ccc(cc1)Sc1ccccc1 +Oc1ccc2c(c1)cc[nH]2 +OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1 +CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O +C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O +ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC +COCCOCCO +ClCc1ccc(cc1)OC(=O)C +CCCCCCCCC=C +CN(CC[C@H](c1ccccn1)c1ccccc1)C +O=NN(C(=O)N)CC(=O)O +NC(=O)c1c(Cl)cccc1Cl +CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C +CCCN(C(=O)N)N=O +c1ccc2c(c1)cc(cc2)[C@@H]1CO1 +Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F +O=Nc1cc2OCOc2cc1O +OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1 +NC(=N)NNc1ccc(cc1)N=NC(=S)N +Oc1c2ccccc2nc2c1cccc2 +Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl +OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C +Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-] +[O-][N+](=O)c1cc(ccc1C)C(=O)O +CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2 +OC=O +Nc1ccccc1N +CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C +[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C +O=C1NOCC1(C)C +Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C +CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC +N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1 +OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1 +COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+] +OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)O)N)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)S(=O)(=O)O.[Na+].[Na+] +CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1 +O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N +Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2 +C[C@H](CCC(=O)c1cocc1)O +O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3 +OC(=O)COc1ccc(cc1Cl)Cl.[Na+] +CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C +CCCCCCCCCCCCCl +COS(=O)(=O)C(F)(F)F +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O +ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3 +COc1ccc(cc1N)C +OC(=O)/C=C/c1c[nH]cn1 +O1CCOCCOCCOCC1 |