 | | IT5 | | Name: | 4-cyano-4-phenylpiperidine-1-carbodithioic acid | | Formula: | C13 H14 N2 S2 | | SMILES: | S=C(S)N2CCC(C#N)(c1ccccc1)CC2 | | InChi: | InChI=1S/C13H14N2S2/c14-10-13(11-4-2-1-3-5-11)6-8-15(9-7-13)12(16)17/h1-5H,6-9H2,(H,16,17) | | Definition date: | 2010-10-12 | | Last modified: | 2011-10-14 | | Identifier: | 4-cyano-4-phenylpiperidine-1-carbodithioic acid |
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 | | N04 | | Name: | (2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid | | Formula: | C23 H20 N2 O8 S | | SMILES: | OC(=O)CC[CH](NC(=O)c1cccc(COc2cccc(c2)C=C3SC(=O)NC3=O)c1)C(O)=O | | InChi: | InChI=1S/C23H20N2O8S/c26-19(27)8-7-17(22(30)31)24-20(28)15-5-1-4-14(9-15)12-33-16-6-2-3-13(10-16)11-18-21(29)25-23(32)34-18/h1-6,9-11,17H,7-8,12H2,(H,24,28)(H,26,27)(H,30,31)(H,25,29,32)/b18-11-/t17-/m1/s1 | | Definition date: | 2011-01-20 | | Last modified: | 2011-10-14 | | Identifier: | (2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid |
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 | | N21 | | Name: | (2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedioic acid | | Formula: | C22 H20 N2 O9 S2 | | SMILES: | OC(=O)CC[CH](N[S](=O)(=O)c1ccc(COc2ccc(cc2)C=C3SC(=O)NC3=O)cc1)C(O)=O | | InChi: | InChI=1S/C22H20N2O9S2/c25-19(26)10-9-17(21(28)29)24-35(31,32)16-7-3-14(4-8-16)12-33-15-5-1-13(2-6-15)11-18-20(27)23-22(30)34-18/h1-8,11,17,24H,9-10,12H2,(H,25,26)(H,28,29)(H,23,27,30)/b18-11-/t17-/m1/s1 | | Definition date: | 2011-01-20 | | Last modified: | 2011-10-14 | | Identifier: | (2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedioic acid |
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 | | 3EQ | | Name: | [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid | | Formula: | C30 H31 N O5 S2 | | SMILES: | O=C(O)COc2c1c(cccc1)c(cc2)S(=O)(=O)N(c4cccc(c3ccc(SC)cc3)c4C)CCCC | | InChi: | InChI=1S/C30H31NO5S2/c1-4-5-19-31(27-12-8-11-24(21(27)2)22-13-15-23(37-3)16-14-22)38(34,35)29-18-17-28(36-20-30(32)33)25-9-6-7-10-26(25)29/h6-18H,4-5,19-20H2,1-3H3,(H,32,33) | | Definition date: | 2010-11-01 | | Last modified: | 2011-10-07 | | Identifier: | [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid |
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 | | MFM | | Name: | (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID | | Formula: | C17 H12 Cl N O4 S2 | | SMILES: | S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(Cl)cc2)cc3 | | InChi: | InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+ | | Definition date: | 2005-06-15 | | Last modified: | 2011-09-26 | | Identifier: | 3-[(5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid |
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 | | B2T | | Name: | 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine | | Formula: | C10 H9 Cl N4 S | | SMILES: | Clc2c(c1nc(nc(SC)n1)N)cccc2 | | InChi: | InChI=1S/C10H9ClN4S/c1-16-10-14-8(13-9(12)15-10)6-4-2-3-5-7(6)11/h2-5H,1H3,(H2,12,13,14,15) | | Definition date: | 2011-08-03 | | Last modified: | 2011-09-09 | | Identifier: | 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine |
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 | | B2X | | Name: | 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine | | Formula: | C16 H13 Cl N4 O S | | SMILES: | Clc2c(c1cccc3c1c(c2)COC3)c4nc(nc(SC)n4)N | | InChi: | InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21) | | Definition date: | 2011-08-03 | | Last modified: | 2011-09-09 | | Identifier: | 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine |
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 | | M9F | | Name: | (2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFANYL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL]AMINO]-6-OXO-HEXANOIC ACID | | Formula: | C14 H25 N3 O6 S2 | | SMILES: | CS[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O | | InChi: | InChI=1S/C14H25N3O6S2/c1-7(25-2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t7-,8-,9-,11+/m0/s1 | | Definition date: | 2011-01-21 | | Last modified: | 2011-08-26 | | Identifier: | (2S)-2-amino-6-[[(2R)-1-[[(2S)-1-hydroxy-3-methylsulfanyl-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid |
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 | | DOY | | Name: | [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid | | Formula: | C17 H15 N O3 S | | SMILES: | O=C(O)CN2c3c(SC(c1ccccc1)CC2=O)cccc3 | | InChi: | InChI=1S/C17H15NO3S/c19-16-10-15(12-6-2-1-3-7-12)22-14-9-5-4-8-13(14)18(16)11-17(20)21/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1 | | Definition date: | 2010-10-09 | | Last modified: | 2011-08-19 | | Identifier: | [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid |
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 | | YKN | | Name: | 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE | | Formula: | C13 H9 F2 N3 O S | | SMILES: | FC(F)(Sc1nc(ccn1)C)c2nc3ccccc3o2 | | InChi: | InChI=1S/C13H9F2N3OS/c1-8-6-7-16-12(17-8)20-13(14,15)11-18-9-4-2-3-5-10(9)19-11/h2-7H,1H3 | | Definition date: | 2011-05-31 | | Last modified: | 2011-08-12 | | Identifier: | 2-{difluoro[(4-methylpyrimidin-2-yl)sulfanyl]methyl}-1,3-benzoxazole |
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 | | AGT | | Name: | S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE | | Formula: | C8 H20 N4 O2 S | | SMILES: | O=C(O)C(N)CSC(NCCCCN)N | | InChi: | InChI=1S/C8H20N4O2S/c9-3-1-2-4-12-8(11)15-5-6(10)7(13)14/h6,8,12H,1-5,9-11H2,(H,13,14)/t6-,8-/m0/s1 | | Definition date: | 2006-08-17 | | Last modified: | 2011-08-04 | | Identifier: | S-{(S)-amino[(4-aminobutyl)amino]methyl}-L-cysteine |
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 | | 2GA | | Name: | 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE | | Formula: | C8 H10 N4 S3 | | SMILES: | n2c(c(Sc1nnc(SC)s1)c(n2)C)C | | InChi: | InChI=1S/C8H10N4S3/c1-4-6(5(2)10-9-4)14-8-12-11-7(13-3)15-8/h1-3H3,(H,9,10) | | Definition date: | 2011-03-25 | | Last modified: | 2011-06-10 | | Identifier: | 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-5-(methylsulfanyl)-1,3,4-thiadiazole |
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 | | JJJ | | Name: | S-(pyridin-3-ylcarbonyl)-L-cysteine | | Formula: | C9 H10 N2 O3 S | | SMILES: | O=C(O)C(N)CSC(=O)c1cccnc1 | | InChi: | InChI=1S/C9H10N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1 | | Definition date: | 2010-08-06 | | Last modified: | 2011-06-04 | | Identifier: | S-(pyridin-3-ylcarbonyl)-L-cysteine |
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 | | JJK | | Name: | S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine | | Formula: | C9 H12 N2 O3 S | | SMILES: | O=C(O)C(N)CSC(O)c1cccnc1 | | InChi: | InChI=1S/C9H12N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7,9,14H,5,10H2,(H,12,13)/t7-,9-/m0/s1 | | Definition date: | 2010-08-06 | | Last modified: | 2011-06-04 | | Identifier: | S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine |
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 | | JJL | | Name: | S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine | | Formula: | C10 H14 N2 O4 S | | SMILES: | O=C(O)C(N)CSC(O)c1cncc(OC)c1 | | InChi: | InChI=1S/C10H14N2O4S/c1-16-7-2-6(3-12-4-7)10(15)17-5-8(11)9(13)14/h2-4,8,10,15H,5,11H2,1H3,(H,13,14)/t8-,10-/m0/s1 | | Definition date: | 2010-08-06 | | Last modified: | 2011-06-04 | | Identifier: | S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine |
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 | | Y8L | | Name: | 3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE | | Formula: | C19 H22 N6 O S | | SMILES: | O=C4SC(c3nc(/N=C2C=CC(N1CCNCC1)=CC2)ncc3)=C(N4C)C | | InChi: | InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3,5-8,20H,4,9-12H2,1-2H3/b22-14+ | | Definition date: | 2010-08-01 | | Last modified: | 2011-06-04 | | Identifier: | 3,4-dimethyl-5-(2-{[(1Z)-4-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene]amino}pyrimidin-4-yl)-1,3-thiazol-2(3H)-one |
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 | | WWF | | Name: | C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN | | Formula: | C17 H29 N4 O8 P2 S | | SMILES: | O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)CC(C)C | | InChi: | InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t14-/m1/s1 | | Definition date: | 2004-11-16 | | Last modified: | 2011-06-04 | | Identifier: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-1-hydroxy-3-methylbutyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
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 | | JQ1 | | Name: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium | | Formula: | C23 H26 Cl N4 O2 S | | SMILES: | O=C(OC(C)(C)C)CC3N=C(c1c(sc(c1C)C)[n+]2c3nnc2C)c4ccc(Cl)cc4 | | InChi: | InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/p+1/t17-/m0/s1 | | Definition date: | 2010-05-10 | | Last modified: | 2011-06-04 | | Identifier: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium |
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 | | XD9 | | Name: | (4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID | | Formula: | C12 H14 O5 S | | SMILES: | O=C(O)C2(O)c1c(sc(c1)/C=C/C)C(O)C(O)C2 | | InChi: | InChI=1S/C12H14O5S/c1-2-3-6-4-7-10(18-6)9(14)8(13)5-12(7,17)11(15)16/h2-4,8-9,13-14,17H,5H2,1H3,(H,15,16)/b3-2+/t8-,9+,12-/m1/s1 | | Definition date: | 2010-04-30 | | Last modified: | 2011-06-04 | | Identifier: | (4R,6R,7S)-4,6,7-trihydroxy-2-[(1E)-prop-1-en-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid |
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 | | WGZ | | Name: | 5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE-2-CARBOXAMIDE | | Formula: | C27 H27 F3 N4 O3 S | | SMILES: | FC(F)(F)c1ccccc1C(Oc5c(sc(n4cnc3ccc(OC2CCN(C)CC2)cc34)c5)C(=O)N)C | | InChi: | InChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/m1/s1 | | Definition date: | 2010-08-05 | | Last modified: | 2011-06-04 | | Identifier: | 5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-3-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophene-2-carboxamide |
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 | | ZEC | | Name: | 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE | | Formula: | C7 H6 N2 O3 S2 | | SMILES: | O=S(=O)(c1nc2ccc(O)cc2s1)N | | InChi: | InChI=1S/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12) | | Definition date: | 2005-09-13 | | Last modified: | 2011-06-04 | | Identifier: | 6-hydroxy-1,3-benzothiazole-2-sulfonamide |
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 | | X0U | | Name: | 6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]BENZOTHIAZOL-2-AMINE | | Formula: | C9 H8 N2 O2 S | | SMILES: | O2c3cc1sc(nc1cc3OCC2)N | | InChi: | InChI=1S/C9H8N2O2S/c10-9-11-5-3-6-7(4-8(5)14-9)13-2-1-12-6/h3-4H,1-2H2,(H2,10,11) | | Definition date: | 2009-12-17 | | Last modified: | 2011-06-04 | | Identifier: | 6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine |
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 | | ZYT | | Name: | 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol | | Formula: | C9 H10 N2 O S2 | | SMILES: | Oc1nc(SC)nc1Cc2sccc2 | | InChi: | InChI=1S/C9H10N2OS2/c1-13-9-10-7(8(12)11-9)5-6-3-2-4-14-6/h2-4,12H,5H2,1H3,(H,10,11) | | Definition date: | 2009-07-03 | | Last modified: | 2011-06-04 | | Identifier: | 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol |
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 | | ZZ3 | | Name: | 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE | | Formula: | C5 H8 N4 S | | SMILES: | S(c1nc(nc(n1)N)C)C | | InChi: | InChI=1S/C5H8N4S/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) | | Definition date: | 2009-05-08 | | Last modified: | 2011-06-04 | | Identifier: | 4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine |
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 | | ZZ5 | | Name: | 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE | | Formula: | C17 H15 N5 O2 S | | SMILES: | N#Cc1c(c2c(nc1N)sc(c2N)C(=O)N)c3ccc(OCC)cc3 | | InChi: | InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23) | | Definition date: | 2009-05-08 | | Last modified: | 2011-06-04 | | Identifier: | 3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide |
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