 | | 1YX | | Name: | N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)amino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolidin-3-yl]acetamide | | Formula: | C19 H27 F N4 O4 S | | SMILES: | O=C(NC3CCN(c2c(F)cc(C1=NOC(C1)CNS(=O)(=O)C(C)C)cc2)C3)C | | InChi: | InChI=1S/C19H27FN4O4S/c1-12(2)29(26,27)21-10-16-9-18(23-28-16)14-4-5-19(17(20)8-14)24-7-6-15(11-24)22-13(3)25/h4-5,8,12,15-16,21H,6-7,9-11H2,1-3H3,(H,22,25)/t15-,16-/m0/s1 | | Definition date: | 2013-08-08 | | Last modified: | 2013-11-29 | | Release date: | 2013-12-04 | | Identifier: | N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)amino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolidin-3-yl]acetamide |
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 | | 16L | | Name: | N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide | | Formula: | C19 H19 N O2 | | SMILES: | O=C(C=C)Nc1cccc(c1)C=Cc2cc(c(O)c(c2)C)C | | InChi: | InChI=1S/C19H19NO2/c1-4-18(21)20-17-7-5-6-15(12-17)8-9-16-10-13(2)19(22)14(3)11-16/h4-12,22H,1H2,2-3H3,(H,20,21)/b9-8+ | | Definition date: | 2012-10-21 | | Last modified: | 2013-11-29 | | Release date: | 2013-12-04 | | Identifier: | N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide |
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 | | O7E | | Name: | 6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate) | | Formula: | C12 H17 N2 O11 P | | SMILES: | O=C(OCC)C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O | | InChi: | InChI=1S/C12H17N2O11P/c1-2-23-11(18)5-3-7(15)13-12(19)14(5)10-9(17)8(16)6(25-10)4-24-26(20,21)22/h3,6,8-10,16-17H,2,4H2,1H3,(H,13,15,19)(H2,20,21,22)/t6-,8-,9-,10-/m1/s1 | | Definition date: | 2013-10-31 | | Last modified: | 2013-11-29 | | Release date: | 2013-12-04 | | Identifier: | 6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate) |
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 | | O7M | | Name: | 6-(methoxycarbonyl)uridine 5'-(dihydrogen phosphate) | | Formula: | C11 H15 N2 O11 P | | SMILES: | O=C(OC)C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O | | InChi: | InChI=1S/C11H15N2O11P/c1-22-10(17)4-2-6(14)12-11(18)13(4)9-8(16)7(15)5(24-9)3-23-25(19,20)21/h2,5,7-9,15-16H,3H2,1H3,(H,12,14,18)(H2,19,20,21)/t5-,7-,8-,9-/m1/s1 | | Definition date: | 2013-10-30 | | Last modified: | 2013-11-29 | | Release date: | 2013-12-04 | | Identifier: | 6-(methoxycarbonyl)uridine 5'-(dihydrogen phosphate) |
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 | | QRO | | Name: | 5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C13 H10 F2 N2 O4 | | SMILES: | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(F)c2 | | InChi: | InChI=1S/C13H10F2N2O4/c14-8-4-2-6(5-9(8)15)1-3-7-10(12(19)20)16-13(21)17-11(7)18/h2,4-5H,1,3H2,(H,19,20)(H2,16,17,18,21) | | Definition date: | 2012-11-29 | | Last modified: | 2013-11-29 | | Release date: | 2013-12-04 | | Identifier: | 5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | ROD | | Name: | 2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C14 H11 F3 N2 O4 | | SMILES: | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2C(F)(F)F | | InChi: | InChI=1S/C14H11F3N2O4/c15-14(16,17)9-4-2-1-3-7(9)5-6-8-10(12(21)22)18-13(23)19-11(8)20/h1-4H,5-6H2,(H,21,22)(H2,18,19,20,23) | | Definition date: | 2012-12-03 | | Last modified: | 2013-11-29 | | Release date: | 2013-12-04 | | Identifier: | 2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | 8P3 | | Name: | 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid | | Formula: | C16 H13 N O3 | | SMILES: | O=C(O)c1ccccc1CN3c2ccccc2CC3=O | | InChi: | InChI=1S/C16H13NO3/c18-15-9-11-5-2-4-8-14(11)17(15)10-12-6-1-3-7-13(12)16(19)20/h1-8H,9-10H2,(H,19,20) | | Definition date: | 2013-11-22 | | Last modified: | 2013-11-29 | | Release date: | 2013-12-04 | | Identifier: | 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid |
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 | | D5I | | Name: | N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide | | Formula: | C17 H21 N3 O2 | | SMILES: | O=C(NNC(=O)C13CC2CC(C1)CC(C2)C3)c4ccncc4 | | InChi: | InChI=1S/C17H21N3O2/c21-15(14-1-3-18-4-2-14)19-20-16(22)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,21)(H,20,22)/t11-,12+,13-,17- | | Definition date: | 2013-09-17 | | Last modified: | 2013-11-29 | | Release date: | 2013-12-04 | | Identifier: | N'-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]pyridine-4-carbohydrazide |
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 | | WRO | | Name: | 2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C14 H11 F3 N2 O4 | | SMILES: | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(c2)C(F)(F)F | | InChi: | InChI=1S/C14H11F3N2O4/c15-14(16,17)8-3-1-2-7(6-8)4-5-9-10(12(21)22)18-13(23)19-11(9)20/h1-3,6H,4-5H2,(H,21,22)(H2,18,19,20,23) | | Definition date: | 2012-11-27 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | XRO | | Name: | 5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C15 H13 N3 O4 | | SMILES: | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)CC#N | | InChi: | InChI=1S/C15H13N3O4/c16-8-7-10-3-1-9(2-4-10)5-6-11-12(14(20)21)17-15(22)18-13(11)19/h1-4H,5-7H2,(H,20,21)(H2,17,18,19,22) | | Definition date: | 2012-11-27 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | LC3 | | Name: | 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid | | Formula: | C28 H22 N2 O5 | | SMILES: | O=C(O)c5ccc(c1cccc2c(c(nn12)C(=O)O)CCCOc4c3ccccc3ccc4)cc5 | | InChi: | InChI=1S/C28H22N2O5/c31-27(32)20-15-13-19(14-16-20)23-10-4-11-24-22(26(28(33)34)29-30(23)24)9-5-17-35-25-12-3-7-18-6-1-2-8-21(18)25/h1-4,6-8,10-16H,5,9,17H2,(H,31,32)(H,33,34) | | Definition date: | 2013-10-04 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid |
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 | | LC6 | | Name: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid | | Formula: | C47 H46 N6 O8 S2 | | SMILES: | [O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c7ccc(c3cccc4c(c(nn34)C(=O)O)CCCOc6c5ccccc5ccc6)c(c7)C | | InChi: | InChI=1S/C47H46N6O8S2/c1-31-28-33(46(54)50-63(59,60)36-22-24-40(43(29-36)53(57)58)48-34(25-26-51(2)3)30-62-35-14-5-4-6-15-35)21-23-37(31)41-18-10-19-42-39(45(47(55)56)49-52(41)42)17-11-27-61-44-20-9-13-32-12-7-8-16-38(32)44/h4-10,12-16,18-24,28-29,34,48H,11,17,25-27,30H2,1-3H3,(H,50,54)(H,55,56)/t34-/m1/s1 | | Definition date: | 2013-10-10 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid |
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 | | LRO | | Name: | 5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C14 H14 N2 O4 | | SMILES: | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C | | InChi: | InChI=1S/C14H14N2O4/c1-8-2-4-9(5-3-8)6-7-10-11(13(18)19)15-14(20)16-12(10)17/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20) | | Definition date: | 2012-11-27 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | 2RO | | Name: | 5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C17 H20 N2 O4 | | SMILES: | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C(C)(C)C | | InChi: | InChI=1S/C17H20N2O4/c1-17(2,3)11-7-4-10(5-8-11)6-9-12-13(15(21)22)18-16(23)19-14(12)20/h4-5,7-8H,6,9H2,1-3H3,(H,21,22)(H2,18,19,20,23) | | Definition date: | 2012-11-27 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | 1O1 | | Name: | 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid | | Formula: | C21 H17 N O7 S | | SMILES: | O=S(=O)(Nc2ccc(Oc1ccc(C(=O)O)cc1)cc2C(=O)O)c3ccc(cc3)C | | InChi: | InChI=1S/C21H17NO7S/c1-13-2-9-17(10-3-13)30(27,28)22-19-11-8-16(12-18(19)21(25)26)29-15-6-4-14(5-7-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26) | | Definition date: | 2013-04-08 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid |
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 | | 1O3 | | Name: | 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid | | Formula: | C19 H13 Br F N O5 S | | SMILES: | O=S(=O)(c1c(F)cc(Br)cc1)Nc3ccc(Oc2ccccc2)cc3C(=O)O | | InChi: | InChI=1S/C19H13BrFNO5S/c20-12-6-9-18(16(21)10-12)28(25,26)22-17-8-7-14(11-15(17)19(23)24)27-13-4-2-1-3-5-13/h1-11,22H,(H,23,24) | | Definition date: | 2013-04-08 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid |
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 | | 1O6 | | Name: | 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid | | Formula: | C24 H29 N O4 | | SMILES: | O=C(N(c2ccc(Oc1ccccc1)cc2C(=O)O)C(C)C)C3CCC(C)CC3 | | InChi: | InChI=1S/C24H29NO4/c1-16(2)25(23(26)18-11-9-17(3)10-12-18)22-14-13-20(15-21(22)24(27)28)29-19-7-5-4-6-8-19/h4-8,13-18H,9-12H2,1-3H3,(H,27,28)/t17-,18- | | Definition date: | 2013-04-08 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid |
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 | | 1RH | | Name: | N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide | | Formula: | C32 H33 N5 O4 | | SMILES: | O=C(N2c1c(cccc1)N(C(=O)C(NC(=O)C(NC)C)C2)Cc4c3ccccc3ccc4OC)c5ccc(N)cc5 | | InChi: | InChI=1S/C32H33N5O4/c1-20(34-2)30(38)35-26-19-37(31(39)22-12-15-23(33)16-13-22)28-11-7-6-10-27(28)36(32(26)40)18-25-24-9-5-4-8-21(24)14-17-29(25)41-3/h4-17,20,26,34H,18-19,33H2,1-3H3,(H,35,38)/t20-,26-/m0/s1 | | Definition date: | 2013-05-08 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide |
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 | | 1RK | | Name: | 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid | | Formula: | C30 H33 N3 O7 | | SMILES: | O=C(O)c1ccc2c(c1)ccc(OC)c2CN3c5c(OC4(C(C3=O)NC(=O)C(NC)C)CCOCC4)cccc5 | | InChi: | InChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1 | | Definition date: | 2013-05-08 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid |
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 | | 20H | | Name: | 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide | | Formula: | C16 H20 Cl2 N2 O3 S | | SMILES: | O=C(N1CCC(C(=O)NCCS)CC1)COc2ccc(Cl)cc2Cl | | InChi: | InChI=1S/C16H20Cl2N2O3S/c17-12-1-2-14(13(18)9-12)23-10-15(21)20-6-3-11(4-7-20)16(22)19-5-8-24/h1-2,9,11,24H,3-8,10H2,(H,19,22) | | Definition date: | 2013-08-12 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide |
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 | | ODV | | Name: | [(1R)-2-amino-1-hydroxyethyl]phosphonic acid | | Formula: | C2 H8 N O4 P | | SMILES: | O=P(O)(O)C(O)CN | | InChi: | InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/t2-/m1/s1 | | Definition date: | 2013-09-10 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | [(1R)-2-amino-1-hydroxyethyl]phosphonic acid |
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 | | C5L | | Name: | 2'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen phosphate) | | Formula: | C13 H22 N3 O9 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=C1)C)C(OCCOC)C2O | | InChi: | InChI=1S/C13H22N3O9P/c1-7-5-16(13(18)15-11(7)14)12-10(23-4-3-22-2)9(17)8(25-12)6-24-26(19,20)21/h5,8-10,12,17H,3-4,6H2,1-2H3,(H2,14,15,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1 | | Definition date: | 2013-01-22 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 2'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen phosphate) |
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 | | 3OP | | Name: | 3,3'-oxydipyridine | | Formula: | C10 H8 N2 O | | SMILES: | O(c1cnccc1)c2cccnc2 | | InChi: | InChI=1S/C10H8N2O/c1-3-9(7-11-5-1)13-10-4-2-6-12-8-10/h1-8H | | Definition date: | 2013-11-14 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 3,3'-oxydipyridine |
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 | | 3RO | | Name: | 5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C13 H11 Cl N2 O4 | | SMILES: | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(Cl)c2 | | InChi: | InChI=1S/C13H11ClN2O4/c14-8-3-1-2-7(6-8)4-5-9-10(12(18)19)15-13(20)16-11(9)17/h1-3,6H,4-5H2,(H,18,19)(H2,15,16,17,20) | | Definition date: | 2012-11-27 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | TG6 | | Name: | 6-O-phosphono-D-tagatose | | Formula: | C6 H13 O9 P | | SMILES: | O=P(OCC(O)C(O)C(O)C(=O)CO)(O)O | | InChi: | InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1 | | Definition date: | 2013-07-16 | | Last modified: | 2013-11-22 | | Release date: | 2013-11-27 | | Identifier: | 6-O-phosphono-D-tagatose |
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