From a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Fri, 12 Feb 2021 19:54:07 +0100 Subject: model.rb refactored, mp2d models updated --- .../crossvalidation/0/test/smiles | 831 +++++++++++++++++++++ 1 file changed, 831 insertions(+) create mode 100644 models/mutagenicity-mp2d/crossvalidation/0/test/smiles (limited to 'models/mutagenicity-mp2d/crossvalidation/0/test/smiles') 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 +OC[C@H]1O[C@@H](O[C@]23CCC4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)C([C@H](C2O)O)O)[C@@H]([C@H](C1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F +COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC +CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1 +Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C +SC[C@@H](C(=O)O)NC(=O)C(S)(C)C +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C +OC(=O)CC(C(=O)O)O +C=CCOc1ccccc1OCC(CNC(C)C)O +[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl +N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C +Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-] +CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO +CCOC(=O)CCl +OCCN1CCNCC1 +CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O +C=CC(=O)OCCCCCCOC(=O)C=C +CC(c1ccc(cc1)O)(CC(C)(C)C)C +COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C +OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2 +Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2 +CNC(=O)Oc1cc2ccccc2c2c1cccc2 +CCOc1ccc(cc1N)N +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 +[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC +C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N@@]3[C@H]2[C@H](OC1=O)CC3 +CCOC(=O)CNC(=O)C(Br)(C)C +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC +CCOc1cccc(c1)N +COc1ccc2c(c1OC)nc1c(c2OC)CCO1 +CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C +CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C +Nc1cc(C)c2c(c1C)c1ccccc1[nH]2 +CC(C(=O)O)Cl +FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F +OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N +ONC(=O)c1ccccc1O +Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2 +OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N +Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1 +Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O +CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl +CC(=O)c1ccc(cc1)[N+](=O)[O-] +OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=N)[nH]c1=O +Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br +OC(=O)CC(C(=O)O)N +O=C1NS(=O)(=O)c2c1cccc2C +O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-] +O=C1CCCCC1=O +COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-] +OC(=O)/C=C/C=C/C(=O)O +CCSCSP(=S)(OCC)OCC +Cc1cc2cc3ccccc3cc2c2c1cccc2 +CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC +OC(=O)COc1ccc(cc1Cl)Cl.CNC +Brc1ccc2c(c1)C1OC1C1C2CCCC1 +CCCC(=O)OCc1ccccc1[N+](=O)[O-] +CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1 +c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2 +Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1 +[O-][N+](=O)CCO +CC/C=C/C=O +CCOC(=O)c1ccccc1C(=O)OCC +Clc1ccc(cc1)Cl +[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C +O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F +CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C +OS(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC +COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O +CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C +Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-] +CNC[C@H](c1cccc(c1)O)O +[O-][N+](=O)NC(=N)N(N=O)CCCCC +Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3 +Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl +COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O +O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl +c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5 +ClCCN(C(=O)NCC(=O)N)N=O +OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C +COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O +CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-] +OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+] +CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC +c1ccc(cc1)Nc1ccccc1 +Clc1cc(Cl)c(c(c1Cl)O)Cl +CCCCN(CCC(=O)OC)N=O +CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O +CNCC(=O)O +Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O +CN(C(=S)N(C)C)C +CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C +c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1 +Nc1cccc(c1)[N+](=O)[O-] +NN1C(=O)c2c(C1=O)cccc2 +Brc1ccc(cc1)C1OC1C(=O)c1ccccc1 +OCc1ccc(cc1)C#N +[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-] +CCC1(C(=O)NC(=O)NC1=O)c1ccccc1 +FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F +COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4 +CN(CCNS(=O)(=O)c1cccc2c1nccc2)C +C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C +CC(Cl)C +Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl +Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] +CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F +Nc1ccc2c(c1)nc1c(n2)c(N)ccc1 +Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1 +CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C +COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1 +CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1 +CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O +O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O +COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C +Nc1sc2c(-c3cccnc3CC2(C)C)n1 +O=C1CCC(N1C)c1cccnc1 +CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F +COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C +c1ccc2c(c1)c1ccccc1c1c2cccc1 +CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C +C=CCOC(=O)c1ccccc1C(=O)OCC=C +CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C +Nc1ccc(cc1)/C=C/c1cccc(c1)N +CCCCOCCOCCOCc1cc2OCOc2cc1CCC +Cc1ccc(cc1)Br +c1cnc2c(c1)C1OC1CC2 +ClCc1c2ccccc2cc2c1cccc2 +Cc1ccc(cc1)C +CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl +C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C +[O-][N+](=O)NC +[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2 +OC(=O)c1ccccc1C(F)(F)F +COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2 +O=S1(=O)CCCCO1 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O +CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O.CCCCCCCCCCCCCCCCCC(=O)O +c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1 +CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C +CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC +Nc1cccc2c1nc1cccc(c1n2)N +Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C +COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2 +[O-][N+](=O)c1cccc(c1O)c1ccccc1 +O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C +O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N +CCCC[C@H](COCCCN)CC +ClCc1ccc(cc1)c1nc2-c(c1)c([nH]cn2)N[C@@H](c1ccccc1)C +CN(N=O)CC +CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC +OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C +CCNc1nc(NC(C)C)nc(n1)O +[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4 +O=CCC=O +COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F +C[Si](N=N#N)(C)C +CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC +Nc1ccc2c(c1)ccc1c2ccc2c1cccc2 +[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C +Cc1ccc(cc1)c1nc2c(o1)cccc2 +OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl +C[n+]1cccc(c1)OC(=O)N(C)C +OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3 +BrCCSCC(C(=O)OC)NC(=O)C +[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-] +O/N=C/C1N(CCCN(C)C)C=CN1C +CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C +OC(=O)c1cccnc1 +OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2 +FC(=C)F +OC(=O)c1cnccc1C(F)(F)F +OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-] +C[N+]1(C)CCOCC1 +Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C +OC[C@@H](CCl)O +Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2 +CC(=O)Nc1ccc(cc1)C(=O)O +[O-][N+](=O)c1ccc2c(c1)cns2 +Nc1ccc(cc1)Oc1ccccc1 +OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F +OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C +Oc1cc2nnsc2c(c1)C(=O)O +SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C +BrCc1cccc2-c3c4c(-c12)cccc4ccc3 +OCCI +CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC +OC(COc1ccc(cc1)CC(=O)N)CNC(C)C +O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-] +Cl[Si](Cl)(Cl)Cl +ONc1ccc(cc1)Oc1ccccc1 +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl +O=C1C=C/C(=N/C(=O)C)/C=C1 +c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3 +C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C +O=Cc1cccc(c1)Cl +Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1 +Oc1ccc2c(n1)ccc1c2nc(n1C)N +Nc1ccc(cc1F)c1ccc(c(c1)F)N +[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-] +c1ccc(cc1)N/N=N/c1ccccc1 +COc1c2cccc(c2nc2c1cco2)O +Nc1ccc2c3c1-c1ccccc1-c3ccc2 +Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O +Nc1cccc(c1)Cl +C/C(=N\O)/CC +CCCCOC(=O)C(=C)C +CC[C@H]([N+](=O)[O-])CO +Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O +OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO +OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-] +CC(N)C +C=C[Si](Cl)(Cl)C +Oc1nc(O)nc(c1)C(=O)O +N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1 +COP(=O)(OC)O +FC(C(C(Cl)(F)F)(F)F)Cl +O=NN1CCN(CC1)N=O +Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1 +ClC1=CC(=O)C(C1=O)(Cl)Cl +N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br +NC(C(=O)O)CSC(C(Cl)F)(F)F +ClC(C#N)Cl +ClC([N+](=O)[O-])Cl +NNc1ccc(cc1)C(=O)O +Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1 +OCc1c(OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 +OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3 +COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC +OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O +O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C +COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC +OS(=O)(=O)c1ccc2c(c1)c(N=Nc1ccc(c(c1)C(=O)O)O)ccc2N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O +O=C(N(C)C)Nc1ccc(cc1)C(C)C +O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl +CCNc1nc(NCC)nc(n1)Cl +Cl[C@@H](C=C)CCl +Nc1ccc2-c3n(Cc2c1)c(=O)c1c(n3)cccc1 +ClCC(=O)c1ccccc1 +OCCOC(=O)C=C +OCC1OC(CC1O)n1cnc2c1ncn1c2ncc1 +CCN(C(=O)Cc1ccccc1)CC +BrCCC(CCBr)(CO)CO +COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O +ClC/C=C/CCl +N#CCc1ccccc1 +N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O +CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC +CC(Nc1nc(O)nc(n1)O)(C)C +Cc1ccc(cc1)[C@H]1OC1 +Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4 +O=C1C=CC(=O)C=C1c1ccccc1 +O[C@@H]1OC(=O)C(=C1Cl)Cl +C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3 +CNc1ccc(cc1)O +CS(=O)(=O)OCCCCOS(=O)(=O)C +BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3 +NCC(=O)O.Cl +NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1 +CCl +COc1ccc(c(c1)OC)N.Cl +C/C=C/CC#N +CC(Nc1ccc(cc1)Nc1ccccc1)C +CCN(c1cccc(c1)O)CC +CCCCCCCCCCCCCC[C@@H]1OC1 +O=C1NCCN1c1nccs1 +Clc1ccc(cc1Cl)C(Cl)(Cl)Cl +c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1N[C@H]1c4ccc3 +OCCc1cn(c2c1cccc2)N=O +Fc1ccc2c(c1)cccn2 +CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1 +CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl +COc1cc2nc3cc(N)c(cc3nc2cc1N)OC +OC(=O)C1NCc2c(C1)c1ccccc1[nH]2 +OC(=O)c1ccc(cc1)C(=O)O +OC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2 +Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2 +C[Si](O)(C)C +CC(=O)Nc1ccc2c(n1)cccc2 +COC(=O)c1ccccc1O +CCOc1ccccc1C(=O)N +[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-] +C[n+]1cccc(c1)OC(=O)N(C)C.Br +[O-][N+](=O)c1ccccc1/C=C/c1ccccn1 +O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C +CN(C)C +CCN(c1ccc(cc1)/N=N/c1ccccc1)CC +CN(CCOC(=O)C(=C)C)C +O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-] +Nc1cc([N+](=O)[O-])c(c(c1C)C)N +ONc1cc(C)ccc1C +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F +OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-] +CCCCN(CC(=O)C)N=O +Clc1ccc(c(c1)Cl)N +CO[C@@H]1OC1(C)C +Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F +CN(N=Nc1ccc(cc1)[N+](=O)[O-])C +COc1c2ccccc2[n+](c2c1cco2)[O-] +[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-] +CCOC(=O)CBr +c1ccc2c(c1)c(OCC1CO1)ccc2 +OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O +OCOC(C)(C)C +Nc1ccc(cc1)c1ccc(cc1)N +Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl +Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C +Nc1ccc(c2c1cccc2)N +OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C +Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl +CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C +O=C(c1ccccc1N)OC/C=C/c1ccccc1 +[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C +COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] +O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-] +C=CC(=O)OCCOC(=O)C=C +OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@]([C@@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C +COCCN(c1c(C)cccc1C(=O)O)C(=O)CO +CCCCCCCCCCO +c1ccc2c(c1)cccc2 +COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1 +CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C +CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl +O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)O +N1[C@H]([C@H]1c1ccccc1)c1ccccc1 +[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-] +Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N +CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C +Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N +Brc1ccc(cc1)c1ccccc1 +CCOC(=O)NNc1nncc2c1cccc2.Cl +OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O +O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O +FCC(F)(F)F +O=C1CC=C(O1)C +CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC +[O-][N+](=O)c1ccccc1C(=O)N +C[C@]12CC[C@H](CC1)C(O2)(C)C +N#Cc1cc(ccc1N)[N+](=O)[O-] +CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C +N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1 +Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C +CCBr +COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1 +ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl +CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC +NC(=O)C(c1cccc2c1OC(O2)(F)F)O +O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O +c1ccc(cc1)CN1CCN=N1 +N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1 +O=NN1CCNC1=O +Nc1cc2ccccc2cc1N +OC(=O)O +O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1 +Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O +NC(=N)NC(=O)c1nc(Cl)c(nc1N)N +CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C +C1CCC=CC1 +ClC(C(Cl)Cl)Cl +N#N=NCC(Cn1cnc2c1nc(N)nc2N)O +ClCC(=O)N(c1snc2c1cccc2)C +CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-] +Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1 +[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3 +Cc1cccc2c1cc1c(c2)ccc2c1cccc2 +[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-] +ClCC(=O)Nc1snc2c1cccc2 +OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C +COc1cc(N)ccc1C +CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O +O=NN(C(=O)N)CCC[C@H](C(=O)O)N +OCC1OC(O)C(C(C1O)OP1(=NP(=NP(=N1)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)O +[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3 +c1ccc2c(c1)ccc1c2c2C=CCc2cc1 +Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-] +c1ccc(cc1)/N=N/c1ccccc1 +Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-] +CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C +Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C +CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C +CCCCCCCCCC(=O)O +CCC=O +CN[C@H]1C[C@H](O[C@H]([C@@H]1O)C)O[C@H]1C[C@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C +Nc1cccc2c1C(=O)c1cccc(c1C2=O)N +CC(=O)Nc1ccnc2c1cccc2 +BrC([N+](=O)[O-])(Br)Br +ClCCP(=O)(O)O +Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2 +O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O +O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1 +OC(=O)c1cccc(c1Cl)Cl +OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C +OS(=O)(=O)c1cccc2c1nccc2 +[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3 +Oc1c(O)cccc1O +CCCN(C(=O)SCc1ccccc1)CCC +OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl +CC(C(=O)Nc1ccccc1)Br +COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F +O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O +Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C +O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] +[O-][N+](=Nc1ccccc1)c1ccccc1 +CCCO/C=C/C=C/C=C/C=C/C=C/CC +O=C1C=CC(=NC(=O)C)C=C1 +CC(=C)C(=O)OC[C@H]1CO1 +OC(=O)/C=C/c1ccccc1 +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C +[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1 +Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1 +NC(=O)c1ccccc1C(=O)N +ClCC1=CC(=O)OC1 +CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C +C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl +CCn1c(N)nc2c1ccc1c2ncc(n1)C +CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C +CNP(=S)(N1CC1)N1CC1 +OCc1ccc2c3c1ccc1c3c(cc2)ccc1 +ClC(C(=O)O)Cl +CCN(S(=O)(=O)c1ccc(cc1)N)CC +C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO +O=c1cc(C)c2c(o1)cc1c(c2)C2(C(O1)(C)OO2)C +OCC1OC(CC1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-] +ClCCC(CBr)Br +Nc1ccc(cc1)N=Nc1ccccc1 +OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N +Cc1ccc(cc1)/N=N/N(C)C +O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2 +CCNc1cccc(c1)O +CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC +c1ccc(nc1)c1ccccn1 +N#Cc1cccc(c1)[N+](=O)[O-] +COC(=O)C1=C(CC)[C@@H](OC1=O)C +Clc1ccc(c(c1)Cc1ccccc1)O +O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1 +CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C +CCCCOc1ccc(cc1)CC(=O)NO +[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2 +Cc1ccc(c(c1)C)[N+](=O)[O-] +CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl +CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C +Oc1ccc(cc1)Cl +Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-] +CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O +CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl +Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl +CCN(C#N)N=O +CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C +OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O +Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O +OC(=O)CN=N#N +O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2 +CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)N2N1C(=O)c2c(C1=O)cccc2)C)C +OC(=O)/C(=C(/C(=O)O)\C)/Cl +CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1 +C=CC(=O)c1ccc2c(c1)OCO2 +OC(=O)c1ccc(o1)[N+](=O)[O-] +CC(S(=O)(=O)Cl)C +Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C +CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O +O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2 +Nc1cccc(c1)c1ccccc1 +Nc1nc2c(n1C)ccc1c2cccn1 +O=C1CCc2c1c1ccc3c(c1cc2)cccc3 +O=NN1CCSC1C(C(C(C(O)C)O)O)O +O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1 +COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC +COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC +Oc1c(Cl)cc(c(c1Cl)Cl)Cl +OC(=O)c1cccc2c1nccc2 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O +Cc1ccc(o1)C=O +O=C(C1(C)OC1)Nc1ccccc1 +COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC +CCC1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2 +O=C1CCCCC1 +OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(CCC(C(C)C)O)C)C)/C1 +[O-][N+](=O)NC(=N)NC +OC(=O)[C@H](Cc1ccc(c(c1)O)O)N +Cc1ccc2c(-c3ccccc3[C@H]2C)c1 +CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC +Nc1[nH]ccc2-c1c1ccccc1n2 +CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC +OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2 +C/C=C/C1OC(=O)C=CC1O +[S-]C(=S)NC.[Na+] +[O-][N+](=O)/C=C/c1ccccc1 +Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1 +[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-] +Nc1ccc(cc1)S(=O)(=O)Nc1nccs1 +C[n+]1ccc(cc1)c1cc[n+](cc1)C +O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O.[Na+].[Na+] +CCOC(=O)C(=O)C +NC(=O)CN1C[C@@H](CC1=O)O +c1cc2ccc3c4c2c(n1)ccc4ccc3 +O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C +CCC(=O)N(c1ccc(cc1)c1ccccc1)O +O=C1COC(=C1O)C +CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C +[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C +O=C(c1ccccc1O)OCc1ccccc1 +CC12OOC2(C)c2c(O1)ccc1c2cccc1 +C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl +CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC +CCCC(=O)C +c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1 +C[n+]1ccc(cc1)c1ccccc1 +COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2 +OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O +Cc1ccc(cc1N=Nc1cc(N)ccc1C)N +O=C1[C@@H]2O[C@@H]2[C@@H]2c3c1c1=C(O)C=C[C@H]4c1c(c3=C(C=C2)O)C(=O)[C@H]1[C@@H]4O1 +Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2 +CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2 +[O-][N+](=O)c1ccccc1O +CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O +Fc1cnc2c(c1)c1ccccc1cc2 +ClCC(CCl)Cl +OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C +COC(=O)c1ccc(cc1)O +CCCCCCc1ccc(cc1)c1ccc(cc1)C#N +c1ccc2c(n1)c1ncccc1cc2 +CC(c1c(C)n(n(c1=O)c1ccccc1)C)C +Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O +COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O +O/N=C/C1N(CCN(C)C)C=CN1C +O=NN(c1ccncc1)C +O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2 +[CH-]1N=c2c(=C([N+]1=O)N)ncn2C +O[C@@H]1OC(=O)C=C1CCl +ClCCN(c1cccc(c1)/C=C/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC(=O)N2)C)C1)C)CCCl +OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O +Oc1ccc(cc1O)C(C)(C)C +Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1 +Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O +O1C[C@@H]1Cc1ccccc1 +NCc1cccc(c1)CN +O=C/C=C/c1ccccc1[N+](=O)[O-] +CCN1CCN=N1 +COc1c2ccc(=O)oc2cc2c1cco2 +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O +O=Nc1c(CC)cccc1CC +CC(c1ccccc1)Br +COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1 +c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3 +CCCCCCCCCc1ccc(cc1)O +COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC +CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O +OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC +[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-] +Clc1nncc2c1cccc2 +Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br +S=C1NCCN1 +CCCCOC(=O)CCC +[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-] +CCCCCCCCCCC +Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O +CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl +CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C +C=CC(=O)OCCOCCOC(=O)C=C +N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F +C1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2 +BrCC(Br)(Br)Br +Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC +O=CN(c1ccc(c(c1)Cl)Cl)O +Oc1nc2NC(C(n2c(=O)n1)O)(C)C +CCCC(=O)Nc1snc2c1cc(C)cc2 +O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl +[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-] +OCc1c2ccccc2cc2c1cccc2 +[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1 +CN(C[C@@H](Cl)C)C +CCC/C=C(/C=O)\CC +Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC +CC(=O)/C=C/C1=C(C)CCCC1(C)C +CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1 +NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1 +CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O +Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2 +Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2 +O=NN(C(=O)N)C[Si](C)(C)C +O=CC=O +O(Cc1ccccc1)C[C@H]1OC1 +CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C +NNc1nnc(c2c1cccc2)NN +CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C +NC(=S(=O)=O)N +[O-][N+](=O)c1ccc2c3c1cccc3CC2 +Cc1nccnc1C +Cc1c(C)c2nccnc2c2c1n(C)c(n2)N +COC(=O)Nc1nc2c([nH]1)cccc2 +NC(=O)[C@H]1CO1 +OC(=O)C1OC(Oc2ccc3c4c2ccc2c4c(cc3)cc3c2cccc3)C(C(C1O)O)O +OC(=O)Cc1ccc(c(c1)O)O +CCC(=O)C(=O)C +OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3 +[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2 +OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O +CCON(C(=O)c1ccccc1)OC(=O)C +CS(=O)C +COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C +[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-] +[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-] +OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3 +O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O +CNP1(NC)NP(NC)(NC)NP(N1)(NC)NC +N[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C +CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1 +CCOC(C)(C)C +O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-] +Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O +C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O +[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] +Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] +Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O +ClCCOCCCl +Clc1cc(N)c(c(n1)C(=O)O)Cl +[O-][Cl](=O)(=O)=O +CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C +CCCN(CCCC(=O)O)N=O +OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO +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-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N +COC(=O)CCCCC(=O)OC +OC(=O)/C=C/C(=O)CC(=O)C +CCOP(=S)(OCC(C)C)SCCl +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1 +CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC +CCCCCCCCCCCCC=C +[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2 +[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4 +COCCO +CCN(c1ccc(cc1)[N+](=O)[O-])CC +Oc1ccc(nn1)O +Nc1ccc(c(c1)O)C +[O-][N+](=O)c1ccc(c(c1)Cl)N +Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N +COc1ccccc1/N=N/c1c(O)ccc2c1cccc2 -- cgit v1.2.3