| Name | Smile string | Reference |
|---|
| 3-[[(2-OXOAZEPAN-3-YL)AMINO]METHYLIDENE]PENTANE-2,4-DIONE | C1(NC=C(C(=O)C)C(C)=O)CCCCNC1=O | Powers et. al., 2002 |
| N1-(5-METHYLISOXAZOL-3-YL)-3-CHLORO-4-FLUOROBENZENE-1-SULFONAMIDE | c1(S(=O)(Nc2cc(C)on2)=O)ccc(c(c1)Cl)F | Powers et. al., 2002 |
| 2-[(4-[[4-(DIMETHYLAMINO)BENZYLIDENE]AMINO]BENZOYL)AMINO]ACETIC ACID | c1(ccc(C(NCC(=O)O)=O)cc1)N[CH+]c2ccc(cc2)N(C)C | Powers et. al., 2002 |
| 2-([2-[ALLYL(PHENYLSULFONYL)AMINO]BENZOYL]AMINO)ACETIC ACID | c1(N(CC=C)S(=O)(c2ccccc2)=O)c(C(NCC(=O)O)=O)cccc1 | Powers et. al., 2002 |
| N1-(2-CYANOPHENYL)-2-(BENZYLAMINO)-2-THIOXOACETAMIDE | c1(c(C#N)cccc1)NC(=O)C(=S)NCc2ccccc2 | Powers et. al., 2002 |
| 4-CARBOXY-N-(FUR-2-YLMETHYL)PYRROLIDIN-2-ONE | N1(CC(C(=O)O)CC1=O)Cc2occc2 | Powers et. al., 2002 |
| 1-(2-CHLOROBENZYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID | N1(CC(C(=O)O)CC1=O)Cc2ccccc2Cl | Powers et. al., 2002 |
| Z-MET-OH | c1(COC(NC(CCSC)C(=O)O)=O)ccccc1 | Powers et. al., 2002 |
| Z-GLY-OH | c1(ccccc1)COC(NCC(=O)O)=O | Powers et. al., 2002 |
| N-(2-CHLORONICOTINOYL)-L-METHIONINE | c1(C(NC(CCSC)C(=O)O)=O)c(Cl)nccc1 | Powers et. al., 2002 |
| 5-BENZOYLPENTANOIC ACID | c1(C(CCCCC(=O)O)=O)ccccc1 | Powers et. al., 2002 |
| CARBETAMIDE | c1(NC(OC(C)C(=O)NCC)=O)ccccc1 | Powers et. al., 2002 |
| 2-(4-METHYL-4H-[1,2,4]TRIAZOL-3-YLSULFANYLMETHYL)-QUINAZOLIN-4-OL | c12nc(CSc3n(C)cnn3)nc(O)c1cccc2 | Powers et. al., 2002 |
| [5-(4-METHOXY-PHENYL)-4H-[1,2,4]TRIAZOL-3-YLSULFANYL]-ACETIC ACID | c1(n(c(SCC(=O)O)nn1)CC)c2ccc(cc2)OC | Powers et. al., 2002 |
| BENZYL N-(2-MORPHOLINO-2-OXOETHYL)CARBAMATE | N1(C(CNC(OCc2ccccc2)=O)=O)CCOCC1 | Powers et. al., 2002 |
| 4-CHLORO-N-[(2,2-DIMETHYLPROPANOYL)OXY]BENZENECARBOXAMIDE | C(NOC(C(C)(C)C)=O)(=O)c1ccc(cc1)Cl | Powers et. al., 2002 |
| ETHYL 5-PHENYL-4H-1,2,4-TRIAZOLE-3-CARBOXYLATE | c1([nH]c(C(OCC)=O)nn1)c2ccccc2 | Powers et. al., 2002 |
| 2-[3-(3-FLUOROBENZYL)-2,4,5-TRIOXO-1-IMIDAZOLIDINYL]ACETIC ACID | C(N1C(=O)N(CC(=O)O)C(=O)C1=O)c2cccc(c2)F | Powers et. al., 2002 |
| 2-(METHYLSULFINYL)BENZYL N-(4-CHLOROPHENYL)CARBAMATE | c1(c(S(C)=O)cccc1)COC(=O)Nc2ccc(cc2)Cl | Powers et. al., 2002 |
| Z-DL-ALA-GLY-OH | c1(ccccc1)COC(=O)NC(C(NCC(=O)O)=O)C | Powers et. al., 2002 |
| Z-ALA-SER-OH | c1(ccccc1)COC(NC(C(NC(CO)C(=O)O)=O)C)=O | Powers et. al., 2002 |
| 3-(TRIFLUOROMETHYL)-N-[5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL]BENZENESULFONAM | c1(S(=O)(Nc2sc(C(F)(F)F)nn2)=O)cccc(c1)C(F)(F)F | Powers et. al., 2002 |
| P-NITROPHENYLCARBOBENZOXY-L-PHENYLALANINE | c1(COC(NC(Cc2ccccc2)C(=O)O)=O)ccc(cc1)N(=O)=O | Graves et. al., 2005 |
| CYCLO(-ASP-PHE) | C1(C(NC(CC(=O)O)C(=O)N1)=O)Cc2ccccc2 | Powers et. al., 2002 |
| GLUTEN EXORPHIN A5 | N1(C(=O)C(NC(C(NC(C[NH3+])=O)Cc2ccc(O)cc2)=O)Cc3ccc(cc3)O)C(C(NC(C(C)O)C(=O)O)=O)CCC1 | Graves et. al., 2005 |
| Methane, (methylsulfonyl)bis(phenylsulfonyl) | C(S(C)(=O)=O)(S(c1ccccc1)(=O)=O)S(=O)(=O)c2ccccc2 | Graves et. al., 2005 |
| 2-AMINO-3,7-DIMETHYLIMIDAZO[4,5-F]QUINOXALINE | c12nc(N)n(C)c1ccc3c2ncc(n3)C | Graves et. al., 2005 |
| 1H,1'H-[2,2']]Bibenzimidazolyl | c1(nc2ccccc2[nH]1)c3[nH]c4c(n3)cccc4 | Graves et. al., 2005 |
| 5-[2-(3-Chloro-phenoxymethyl)-thiazol-4-yl]-3-(3,4-dimethyl-phenyl)-isoxazole | c1(cc(c2csc(COc3cccc(Cl)c3)n2)on1)c4ccc(c(c4)C)C | Graves et. al., 2005 |
| 7-(4-Chloro-phenyl)-2-(4-dimethylamino-phenyl)-5-oxo-3,5-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6,8-dicarbonitrile | C1(c2ccc(Cl)cc2)=C(C#N)C(=O)[N+]3C(=C1C#N)N=C(N3)c4ccc(cc4)N(C)C | Graves et. al., 2005 |
| 1-[5-(2-Methyl-thiazol-4-yl)-thiophene-2-sulfonyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-perhydro-1,4-diazepine | S(N1CCCN(c2snc(c3ccccc3)n2)CC1)(=O)(=O)c4ccc(s4)c5nc(C)sc5 | Graves et. al., 2005 |
| 2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetamide | c12ccccc1C(=O)N(C2=O)CC(=O)N | Graves et. al., 2005 |
| 3-Hydroxy-4-(2-hydroxy-5-methyl-phenylazo)-naphthalene-1-sulfonic acid | c12c(cccc1)c(N=Nc3c(ccc(C)c3)O)c(O)cc2S(=O)(=O)O | Graves et. al., 2005 |
| 2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-p-tolyl-acetamide | c12ccccc1C(N(C2=O)CC(Nc3ccc(cc3)C)=O)=O | Graves et. al., 2005 |
| [5-(4-fluoro-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid | c1(n(c(SCC(=O)O)nn1)C)c2ccc(cc2)F | Graves et. al., 2005 |
| Sodium; 2-(benzothiazol-2-ylsulfanyl)-ethanesulfonate | c12ccccc1sc(n2)SCCS(=O)(=O)O | Graves et. al., 2005 |
| 3-(Benzothiazol-2-ylsulfanyl)-2-hydroxy-propane-1-sulfonic acid anion | c12nc(SCC(CS(=O)(=O)O)O)sc2cccc1 | Graves et. al., 2005 |
| 3-(Benzoxazol-2-ylsulfanyl)-propane-1-sulfonic acid anion | c12c(oc(SCCCS(=O)(=O)O)n1)cccc2 | Graves et. al., 2005 |
| 3-(1H-Benzimidazol-2-ylsulfanyl)-propionic acid | c12ccccc2nc([nH]1)SCCC(=O)O | Graves et. al., 2005 |
| (Benzothiazol-2-ylsulfanyl)-acetic acid | c12nc(SCC(=O)O)sc1cccc2 | Graves et. al., 2005 |
| 3-(Naphthalen-2-ylsulfanyl)-propionic acid | c12cc(SCCC(=O)O)ccc1cccc2 | Graves et. al., 2005 |
| 5-(Benzothiazol-2-ylsulfanyl)-pentanoic acid | c12ccccc2sc(SCCCCC(=O)O)n1 | Graves et. al., 2005 |
| 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo-butyric acid | c12cc(C(CCC(=O)O)=O)ccc1OCCO2 | Graves et. al., 2005 |
| 5-Oxo-1-phenethyl-pyrrolidine-3-carboxylic acid | N1(CC(C(=O)O)CC1=O)CCc2ccccc2 | Graves et. al., 2005 |
| 4-Methyl-3-[4-(2,3,3-trichloro-acryloylamino)-phenylsulfanylamino]-thiophene-2-carboxylic acid | S(Nc1c(scc1C)C(=O)O)(=O)(=O)c2ccc(cc2)NC(=O)C(Cl)=C(Cl)Cl | Graves et. al., 2005 |
| 2-(4-Chloro-phenylsulfanyl)-nicotinic acid | S(c1c(cccn1)C(=O)O)c2ccc(cc2)Cl | Graves et. al., 2005 |
| 3-[2-(3-Carboxy-propionylamino)-4-chloro-phenoxy]-thiophene-2-carboxylic acid methyl ester | O(c1c(scc1)C(OC)=O)c2c(NC(CCC(=O)O)=O)cc(cc2)Cl | Graves et. al., 2005 |
| 3-[Benzyl-(toluene-4-sulfonyl)-amino]-propionic acid | S(N(CCC(=O)O)Cc1ccccc1)(=O)(=O)c2ccc(cc2)C | Graves et. al., 2005 |
| Sodium; 3-(1H-benzimidazol-2-ylsulfanyl)-propane-1-sulfonate | c12[nH]c(SCCCS(=O)(=O)O)nc2cccc1 | Graves et. al., 2005 |
| 3-(Naphthalene-2-sulfonyl)-propionic acid | c12cc(S(=O)(CCC(=O)O)=O)ccc1cccc2 | Graves et. al., 2005 |
| (2-Phenylsulfanyl-acetylamino)-acetic acid | c1(SCC(NCC(=O)O)=O)ccccc1 | Graves et. al., 2005 |
| [2-(4-Chloro-phenylsulfanyl)-acetylamino]-acetic acid | c1(SCC(NCC(=O)O)=O)ccc(cc1)Cl | Graves et. al., 2005 |
| [3-(3,4,5-Trimethoxy-phenyl)-propionylamino]-acetic acid | c1(OC)c(OC)cc(cc1OC)CCC(NCC(=O)O)=O | Graves et. al., 2005 |
| [2-(2-Bromo-3-phenyl-propionylamino)-acetylamino]-acetic acid | c1(CC(C(NCC(NCC(=O)O)=O)=O)Br)ccccc1 | Graves et. al., 2005 |
| BZ-MET-OH | c1(ccccc1)C(NC(C(=O)O)CCSC)=O | Graves et. al., 2005 |
| Z-ALA-OH | c1(ccccc1)COC(=O)NC(C(=O)O)C | Graves et. al., 2005 |
| (4-Nitro-benzoylamino)-acetic acid | c1(C(NCC(=O)O)=O)ccc(cc1)N(=O)=O | Graves et. al., 2005 |
| (S)-2-Benzyloxycarbonylamino-3-hydroxy-propionic acid | c1(COC(NC(CO)C(=O)O)=O)ccccc1 | Graves et. al., 2005 |
| N-BENZOYL-N'-(1H-1,2,4-TRIAZOL-3-YL)THIOUREA | C(NC(=S)Nc1n[nH]cn1)(=O)c2ccccc2 | Powers et. al., 2002 |
| 2,4-DICHLORO-1-[[([[4-(TRIFLUOROMETHYL)ANILINO]CARBONYL]OXY)IMINO]METHYL]BENZENE | c1(NC(=O)ON=Cc2c(cc(Cl)cc2)Cl)ccc(cc1)C(F)(F)F | Powers et. al., 2002 |
| (4-METHOXY-BENZOYLAMINO)-ACETIC ACID | c1(C(NCC(=O)O)=O)ccc(cc1)OC | Powers et. al., 2002 |
| 2-[(2,6-DIFLUOROBENZOYL)AMINO]ACETIC ACID | c1(C(NCC(=O)O)=O)c(F)cccc1F | Powers et. al., 2002 |
| 4-(4-CHLOROANILINO)-2,3-DIHYDROXY-4-OXOBUTANOIC ACID | c1(NC(C(C(O)C(=O)O)O)=O)ccc(cc1)Cl | Powers et. al., 2002 |
| N2-(4-METHOXYPHENYL)-5-[5-(TRIFLUOROMETHYL)-3-ISOXAZOLYL]-2-THIOPHENESULFONAMIDE | N(S(=O)(c1sc(c2noc(C(F)(F)F)c2)cc1)=O)c3ccc(cc3)OC | Powers et. al., 2002 |
| N1-(5-ETHYL-1,3,4-THIADIAZOL-2-YL)-4-(TRIFLUOROMETHOXY)BENZENE-1-SULFONAMIDE | S(Nc1nnc(CC)s1)(=O)(=O)c2ccc(cc2)OC(F)(F)F | Powers et. al., 2002 |
| 2-[[2-(4-METHOXYPHENOXY)-5-NITROBENZOYL]AMINO]ACETIC ACID | c1(C(NCC(=O)O)=O)c(Oc2ccc(OC)cc2)ccc(c1)N(=O)=O | Powers et. al., 2002 |
| ETHYL 2-[(3-FLUOROANILINO)CARBOTHIOYL]HYDRAZINE-1-CARBOXYLATE | c1(NC(NNC(OCC)=O)=S)cccc(c1)F | Powers et. al., 2002 |
| N-[(3-TOLUIDINOCARBONYL)OXY]BUTANIMIDOYL CHLORIDE | c1(NC(=O)ONC(Cl)CCC)cccc(c1)C | Powers et. al., 2002 |
| N-1-(2,4-DICHLOROPHENYL)-N-2-(2,2-DIMETHOXYETHYL)ETHANEDIAMIDE | c1(NC(C(NCC(OC)OC)=O)=O)c(Cl)cc(cc1)Cl | Powers et. al., 2002 |
| 5-OXO-1-[4-(1,2,3-THIADIAZOL-4-YL)PHENYL]PYRROLIDINE-3-CARBOXYLIC ACID | N1(CC(C(=O)O)CC1=O)c2ccc(cc2)c3nnsc3 | Powers et. al., 2002 |
| 3-[3-(4-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]PROPANOIC ACID | c1(nc(CCC(=O)O)on1)c2ccc(cc2)N(=O)=O | Powers et. al., 2002 |
| 2-[[(4-FLUOROANILINO)CARBOTHIOYL]AMINO]ACETIC ACID | c1(NC(NCC(=O)O)=S)ccc(cc1)F | Powers et. al., 2002 |
| 2-(4-Oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-(4-trifluoromethoxy-phenyl)-acetamide | c12ccccc1nc([nH]c2=O)SCC(=O)Nc3ccc(cc3)OC(F)(F)F | Powers et. al., 2002 |
| C-(7,7-Dimethyl-2-oxo-bicyclo[2.2.1]hept-1-yl)-N-pyridin-2-yl-methanesulfonamide | C12(C(C)(C(CC1)CC2=O)C)CS(=O)(=O)Nc3ncccc3 | Powers et. al., 2002 |
| N-(2-THIAZOLYL)PHTHALAMIC ACID | c1(ccccc1C(=O)O)C(=O)Nc2nccs2 | Powers et. al., 2002 |
| FURFURYL N-(2-CHLOROPHENYL)CARBAMATE | c1(NC(=O)OCc2occc2)c(Cl)cccc1 | Powers et. al., 2002 |
| 2-BUTENYL N-(2-(TRIFLUOROMETHYL)PHENYL)CARBAMATE | c1(NC(=O)OCC=CC)c(C(F)(F)F)cccc1 | Powers et. al., 2002 |
| CARBOBENZYLOXY-L-LEUCINE HYDRAZIDE | C(OC(NC(C(NN)=O)CC(C)C)=O)c1ccccc1 | Powers et. al., 2002 |
| CARBOBENZYLOXYGLYCYLGLYCINE METHYL ESTER | c1(ccccc1)COC(NCC(NCC(OC)=O)=O)=O | Powers et. al., 2002 |
| 4'-METHYL-1,2,4-TRIAZOLE-5-CARBOXANILIDE | N(C(c1ncn[nH]1)=O)c2ccc(cc2)C | Powers et. al., 2002 |
| 2-PYRIDYL N-(2-CHLOROPHENYL)CARBAMATE | c1(NC(Oc2ncccc2)=O)c(Cl)cccc1 | Powers et. al., 2002 |
| Z-GLY-NH2 | c1(ccccc1)COC(NCC(N)=O)=O | Powers et. al., 2002 |
| GENTISURIC ACID | c1(C(NCC(=O)O)=O)cc(O)ccc1O | Powers et. al., 2002 |
| (-)-4'-METHYLTARTRANILIC ACID | c1(NC(C(C(C(=O)O)O)O)=O)ccc(cc1)C | Powers et. al., 2002 |
