diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/6/test/smiles')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/6/test/smiles | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/6/test/smiles b/models/mutagenicity-mp2d/crossvalidation/6/test/smiles new file mode 100644 index 0000000..2fe1026 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/6/test/smiles @@ -0,0 +1,831 @@ +Nc1ccc(cc1)F +CC1c2ccccc2-c2c1cc(C)c(c2)C +CCOC(=O)CNC(=O)C(Br)C +Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O +[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1 +O=C1NCCN1c1ncc(s1)[N+](=O)[O-] +Nc1cccc(c1C)N.Cl.Cl +ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl +C1CCC(CC1)N=C=NC1CCCCC1 +NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N +OC(=O)c1ccc(cc1)N +CON +BrCCOC(=O)CC(C(=O)OCCBr)O +ONc1cnc2c(c1C)nc1n2cccc1C +Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C +OCCNC(=O)N(CCCl)N=O +CC(C[C@H](O)C)C +NN(C(=O)C)C(=O)C +C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1 +ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl +Nc1ccccc1 +CCCCc1cc(C)cc(c1O)CCCC +OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl +C=CCNCC=C +O[C@@H]([C@@H](C(=O)O)O)C(=O)O +N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +COc1ccc(cc1)N.Cl +O(Cc1ccccc1)Cc1ccccc1 +OCc1cccc(c1)Oc1ccccc1 +OC(=O)c1ccccc1C(=O)O +O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1 +ClC/C=C\Cl +Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C +NC(=O)C1CO1 +CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-] +ClCc1ccc(cc1)Br +[CH-]1Nc2c(C(=N)[N+]1=O)ncn2C +COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-] +BrC/C=C\CBr +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl +O=CCC(c1ccc(cc1)C(C)(C)C)C +ClCC1=C(Cl)C(=O)OC1O +CCCCOC(=O)c1ccccc1C(=O)OCCCC +CC(CCOC(=O)C)C +OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1 +[O-][N+](=O)c1ccc2c3c1CCc3ccc2 +Clc1ccc(cc1)CNC1CCCC1 +CCCCCCCCCC +O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O +O(Cc1cccc2c1cccc2)C[C@H]1CO1 +COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C +CNP(=O)(N(C)C)N(C)C +O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-] +OC(COc1cccc2c1C=CC2)CNC(C)C +Oc1cccc2c1cccc2 +ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC +COc1nncc2c1ccnc2 +CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1 +OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N +CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C +Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1 +O=C1CSC(=S)N1 +Cc1ccc2c(c1)c(C)c1c(c2C)cccc1 +BrCc1ccc2c3c1-c1ccccc1-c3ccc2 +CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O +N/C(=N\OS(=O)(=O)O)/c1ccccc1 +Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O +CC1(OC1)c1ccc(cc1)c1ccccc1 +Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O +O=CC1=C[C@H]2CC(C[C@@H]2[C@@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C +CC(=O)OC=C +O=C([C@@H]1OC1)NCc1ccccc1 +O=C1CCCC2=C1C(C)(C)[C@@H](C2(C)C)C +[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl +Cc1c2ccc3c(c2cc2c1cccc2)cccc3 +O=NN(C(=O)Oc1cccc2c1cccc2)C +ClCCN(c1ccc(cc1)OCC(=O)O)CCCl +OCC=C(CCC=C(C)C)C +OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C +CCOc1ccc(cc1)NO +CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C +O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1 +ClCC(CCl)(CCl)CCl +O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1 +Oc1ccc(c(c1)O)C(=O)O +Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N +O=NN(COC(=O)C)C +BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3 +Nc1ccc(cc1)Oc1ccc(c(c1)N)N +[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O +CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1OC(=O)C(=C1O)O)O +O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1 +O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3 +O=Cc1ccccc1C +N#N=NCC(Cn1cnc2c1ncnc2Cl)O +Nc1scc(n1)c1cccnc1 +Brc1ccccc1c1ccccc1 +O=NN(Cc1ccccc1)C +CN/N=N/C +O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1 +[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3 +Nc1cccc2c1C(=O)c1ccccc1C2=O +c1ccc(cc1)c1ccc(cc1)C[C@H]1CO1 +CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC +Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1 +NC[C@]1(C)C[C@H](N)CC(C1)(C)C +OC(=O)C(c1ccc(cc1)Oc1nccs1)C +[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1 +[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl +CCCCC=C +COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl +N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] +ONc1nc(N)nc2c1[nH]cn2 +[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2 +CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O +C1CC[C@@H]2[C@@H](C1)CCCC2 +ClCCNc1ccc(cc1)CCCC(=O)O +Clc1cccc(c1O)Cl +OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C +OCc1cccc2-c3c4c(-c12)cccc4ccc3 +CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1 +COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C +ONc1nc2c(n1C)ccc1c2cccn1 +ClCC(=C)Cl +C1CC=C2C(C1)CCc1c2cccc1 +Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F +CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O +CCCCc1c(=O)nc([nH]c1C)NCC +CC(C(=O)NCc1ccccc1)Cl +O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-] +COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc([nH]c1=O)OC)C +CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)NC(=O)C +CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-] +CC(Nc1nc(NC(C)C)nc(n1)Cl)C +COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=N/NC(=O)c1ccccc1)/C +c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3 +NC(=N)S(=O)O +COc1ccc(cc1)CC1OC1 +O=C(OC(C)(C)C)CN=N#N +OC(=O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)N(c1ccc(cc1)c1ccccc1)O +O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC +NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1 +Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F +OC(=O)O.N +Cc1cc2CCCc2c2c1c1ccccc1cc2 +OC(=O)C1CC1 +Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F +[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-] +CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C +COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O +Nc1ccc(cc1C)c1ccc(c(c1)C)N +Nc1ncc2c(n1)nc[nH]2 +C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C +CSSC +Nc1ncnc2c1nc[nH]2 +O=C(OC[C@H]1CO1)CCCCCC(C)(C)C +C/C=C\C=O +O[C@@H]([C@@H](C(=O)O)O)C(=O)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O +Cc1ccc2c(c1)nc(n2C)N +COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO +NC(=N)c1ccccc1 +OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O +Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O +CN(c1ccc(cc1)/N=N/c1ccccc1)C +c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1 +ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl +c1ccc(cc1)Cc1ccc(cc1)C[C@H]1CO1 +CCCCCOC(=O)C=C +OC[C@H](O)C +OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 +[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-] +Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2 +O=C(c1ccccc1)Nc1snc2c1cccc2 +N#CC(=Cc1ccc(o1)[N+](=O)[O-])C#N +CN(N)C +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 +OCCN(c1ccc(cc1)N=Nc1ccc(nc1)N(CCO)CCO)CCO +C=COc1ccc(cc1)[N+](=O)[O-] +ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3 +CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C +CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1 +ClC([N+](=O)[O-])(Cl)Cl +CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2 +COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC +[O-][N+](=O)c1cc(N)c(c(c1)N)C +[N-]=[N+]=C1C=NC(=O)NC1=O +CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O +Oc1ccc(cc1)Nc1ccc2c(c1)cccc2 +CC/C=C/1\OC(=O)c2c1cccc2 +OCCN(C)C +CSCCC=O +[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O +O=NN1CCCCCCCCCCCC1 +ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3 +CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C +ONc1cc2c([nH]1)cccc2 +FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F +COc1cc(OC)c2c(c1)OC1C2C=CO1 +CN1CCN=N1 +CC(CCOS(=O)(=O)C)C +[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2 +COc1nsc2c1c(ccc2)[N+](=O)[O-] +O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C +CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C +Clc1ccc(cc1)C(Cl)(Cl)Cl +c1ccc(cc1)C(c1ccccc1)c1ccccc1 +C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3 +OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O +Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC +Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC +CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C +O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3 +COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O +ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O +O=C1C=C(O)c2c(C1=O)cccc2 +c1coc(c1)c1nc2c([nH]1)cccc2 +O=c1oc2c([nH]1)cccc2 +COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O +O=CC(C)C +ClC(=O)Cc1ccccc1 +COc1ccc(cc1)CNC(=O)[C@H](Br)C +NC(=NC(=N)N)NCCc1ccccc1 +CCCCN([N+](=O)[O-])CCO[N+](=O)[O-] +ClCCNc1ccc(cc1)C +OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O +Nc1c2ccccc2nc2c1cccc2 +Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl +COc1nsc2c1ccc(c2)OCC1CO1 +Cc1ccc(cc1)[N+](=O)[O-] +OCc1ccccc1N=Nc1ccc(cc1)N(C)C +O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2 +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C +O=Cc1cccc2c1nccc2 +COC(CCOC(=O)C)C +OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O +COc1cc2nc3cc(N)ccc3nc2cc1N +O=CC(Cl)(Cl)Cl +O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O +c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3 +CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O +CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1 +CC1CN(N=O)CC(N1C(=O)c1ccccc1)C +O=C(N[C@@H](C(=O)NCC(=O)O)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC[C@H](C(=O)O)N +O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O +O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C +OC(=O)Cc1cccc(c1)[N+](=O)[O-] +CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O +O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1 +CCCCCCCCCCOC(=O)C(=C)C +CC1CCCC1 +Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-] +OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2 +OCN1[C@H](O)[C@H](N(C1=O)CO)O +Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2 +ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl +COc1cccc(c1O)C=O +COc1cccc2c1nc(s2)N +CC1(C)C2CCC3(C1C2)CO3 +COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F +[O-][N+](=O)c1cccc(c1O)N +Oc1cc2ccccc2c2c1cccc2 +NCCO +COc1cc(ccc1O)C[C@H]1CO1 +ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1 +[O-][N+](=O)[CH-]C +Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-] +N#C/C(=C\c1ccccc1Br)/C(=O)OC +O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2 +COc1ccc(cc1)CN(c1ncccn1)CCN(C)C +NCCc1c[nH]c2c1cc(O)cc2 +COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C +CNc1ccc2c(c1C)nc(cn2)C +OCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C +Cc1nccc2c1[nH]c1c2cccc1 +OC(=O)/C=C\C(=O)O +Cc1cc(C)cc(c1)/N=N/c1c(O)ccc2c1cccc2 +Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1 +ClC(=O)c1ccccc1F +NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F +Cc1ccc2c(-c3ccccc3C2C)c1 +CCCCCCCCCCCCCCCCCC(=O)O +CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C +OCc1cc2c([nH]1)c1ncccc1cc2 +[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O +Clc1cccc(n1)C(Cl)(Cl)Cl +O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C +C1CCNC(=O)N1N=O +Sc1ncc(c(n1)O)C +C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2 +Nc1ccc2c(n1)n1ccccc1n2 +CCN(c1ccccc1)CC +O=Cc1ccc(cc1)O +Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4 +Nc1cc2nc3c(nc2cc1C)ccc(c3N)C +Nc1ccc2c(-c3ccccc3C2)c1 +O=NN1CCC(=O)CC1 +CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C +CCCC=O +Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3 +ONC(=O)c1ccc(c(c1)O)O +O1Cc2c(C1)cccc2 +CCNC(=O)C(OC(=O)Nc1ccccc1)C +Clc1cc(Cl)c(c(c1Cl)Cl)Cl +CCOc1ccc(cc1)NC(=O)C[C@H](O)C +ClCCCN(COC(=O)C)N=O +C=CC(=C)C +CN=C=O +CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1 +OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1 +O=C1NS(=O)(=O)c2c1scc2 +CC/C=C/CC/C=C/C=O +OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4 +C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C +ONc1nc2c(n1C)ccc1c2nc(C)cn1 +CCCC +O=Cc1ccccc1O +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC +CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O +O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl +CSCC(C(=O)O)NC(=O)C(SC)(C)C +[O-][N+](=O)c1cnc(s1)N +c1ccc2c(c1)Sc1c(O2)cccc1 +Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4 +[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3 +Oc1ccc(cc1)[N+](=O)[O-] +ClC(=O)C(Cl)Cl +O=Nc1ccc(cc1)N(C)C +Cc1cc(C)cc(c1)C +CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl +ONc1cccc2c1cccc2 +OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21 +CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O +O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C +O=C1c2cc(ccc2OC21CC2)C(=O)C +CC(=O)Nc1cccc2c1-c1ccccc1C2 +ONc1ccc(cc1)Sc1ccccc1 +Cl[C@@H]1[C@]2(Cl)C3C4C5[C@@]1(Cl)C([C@]2(Cl)C5C3C1C4O1)(Cl)Cl +O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl +Cc1cccc2c1cc1ccc3c(c1n2)cccc3 +CCOc1ccc(cc1)NC(=O)N +c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3 +O[C@@H]([C@H]1CO1)CO +OCC1OC(Oc2ccc(cc2)N=Nc2ccc(cc2)N(C)C)C(C(C1O)O)O +OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2 +Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F +Cc1cnc2c(n1)c1ncn(c1cc2)C +Oc1ccc(c(c1)O)O +ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)NCCC12C)CCCl +OC(=O)C[C@H](C(=O)O)O +CC(=CCC[C@]([C@H]1CCC=CC1=O)(O)C)C +COc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O +Nc1cccc2c1c(O)nnc2O +CCCCCCC=C +NC(=O)NCC(=O)O +OCc1ccc2-c3c(-c4c2c1ccc4)cccc3 +ClCCN(C)C +Cc1ccc(cc1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C +[O-][N+](=O)c1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-] +COc1cc(C=C)ccc1O +CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C +CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1 +C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1 +BrCC(CBr)Br +CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC +Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl +COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl +Nc1cnn(c(=O)c1Cl)c1ccccc1 +O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1 +CC(=O)OCc1cccc(c1)[N+](=O)[O-] +O=C1C(=O)c2ccccc2-c2c1cccc2 +CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C +Nn1nnc2-c(c1O)nc1c2cccc1 +Cc1cccc2-c3c(C(c12)C)cccc3 +CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C +NCCNCCN +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC +Nc1ccc2c(c1)cns2 +OCCc1sc[n+](c1C)Cc1cnc(nc1N)C +CCSC(=O)N1CCCCCC1 +Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl +CCCCCOc1ccc(cc1)N=O +Clc1ccc(c(c1)Cl)C(=O)Cl +Cc1ncc2c(n1)CCC2 +BrC(=C)C=O +ClCCSCCCl +O=NN1CCSCC1 +C1COCCS1 +Nc1nc2-c3cccnc3CCc2s1 +CCOCC(=O)O +Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1 +CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C +O=C=Nc1cccc(c1C)N=C=O +CCOC1=CC(=O)C(=CC1=O)NC(=O)C +CC(C[C@H](N)C)C +CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C +CCN=NO +C=C1[C@H]2CC[C@@H](C1(C)C)C2 +COc1nccc(c1S(=O)(=O)O)C(F)(F)F +COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C +Cc1ccccc1N=Nc1c(O)ccc2c1cccc2 +O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl +[O-][N+](=O)c1n(C)cnc1c1ccccc1 +OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C +c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1 +CCNN=NCC +[O-][N+](=O)c1ccc2c(c1)cccc2 +OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O +Clc1ccc(c(c1)N)C +Clc1ccc2c(c1)nc(n2C)N +Clc1c(O)cc(c(c1Cl)Cl)Cl +NNc1nncc2c1cccn2 +OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N +NC(=O)c1ccc(cc1)[N+](=O)[O-] +CCN(C(=O)N)N=O +OCC(CO)O +FC(C(Cl)(Cl)F)(Cl)Cl +Clc1ccc(cc1)S(=O)(=O)C +CSCC(C(=O)O)N +O=Cc1ccc(cc1)Cl +CC[C@H](c1ccccc1O)C +Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1 +C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O +Clc1c2ccc3c(c2cc2c1cccc2)cccc3 +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)cccc2OC +CCN1CCNC(=O)C1=O +OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C +O=CC1=C[C@@]2(O)CC(CC2[C@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C +NC(=O)Nc1cccc2c1nccc2 +N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1 +CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl +c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2 +c1ccc(cc1)c1ccc(cc1)OCC1OC1 +OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1.[Na+].[Na+] +Cc1c(N)cccc1N=Nc1cccc(c1C)N +O=NN1CCN([C@H](C1)C)N=O +[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2 +CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C +N1CCN(CC1)c1ccccc1 +c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1 +[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl +c1ccc2c(c1)c1sc3c(c1cc2)cccc3 +C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2 +CC(CCC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)CCC/C/2=C/C=C\1/C[C@@H](O)CCC1=C)C)C +CCN(c1ccc(c(c1)O)N=O)CC.Cl +CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@@H]2O)C[C@](C(=O)O)(O)C +OC(=O)C(CC(=O)O)(CC(=O)O)O +CC(=O)Nc1cnc2c(c1)cccc2 +Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br +CN(CCNC(=O)c1cccc2c1nc1ccccc1c2N)C +Ic1ccc(cc1)N=N/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/c1ccccc1 +NC(C(=O)O)Cc1ncn[nH]1 +O=CCC(CCC=C(C)C)C +C/C=C(/C=O)\Cl +Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2 +CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C +O/N=C/c1ccncc1 +c1ccc2c(c1)cnc1c2cccc1 +CC(Nc1nc(N)nc(n1)Cl)C +Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O +CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC +Clc1ccc(cc1)S(=O)C +N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O +COc1c2ccc(=O)oc2c(c2c1cco2)OC +OC(=O)C(Cc1ccc(c(c1)O)O)(N)C +COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C 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