 | | D90 | | Name: | N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide | | Formula: | C23 H20 Cl N5 O2 S | | SMILES: | Clc1cc2cc(nc2cc1)C(=O)Nc3ccccc3NC(=O)c4nc5c(s4)CN(CC5)C | | InChi: | InChI=1S/C23H20ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h2-7,10-11,25H,8-9,12H2,1H3,(H,26,30)(H,27,31) | | Definition date: | 2011-01-18 | | Last modified: | 2011-12-23 | | Identifier: | N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide |
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 | | AQN | | Name: | 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid | | Formula: | C14 H8 O5 S | | SMILES: | O=S(=O)(O)c3ccc2C(=O)c1c(cccc1)C(=O)c2c3 | | InChi: | InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19) | | Definition date: | 2011-10-20 | | Last modified: | 2011-12-23 | | Identifier: | 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid |
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 | | PPG | | Name: | (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid | | Formula: | C14 H20 N3 O8 P | | SMILES: | O=P(O)(O)OCc1cnc(c(O)c1C/N=C(C=COCCN)C(=O)O)C | | InChi: | InChI=1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,17-12+ | | Definition date: | 1999-07-08 | | Last modified: | 2011-12-22 | | Identifier: | (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid |
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 | | FO5 | | Name: | 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile | | Formula: | C14 H14 N4 O2 S | | SMILES: | N#CCC(=O)N3CCC(c1onc(n1)c2sccc2)CC3 | | InChi: | InChI=1S/C14H14N4O2S/c15-6-3-12(19)18-7-4-10(5-8-18)14-16-13(17-20-14)11-2-1-9-21-11/h1-2,9-10H,3-5,7-8H2 | | Definition date: | 2011-09-13 | | Last modified: | 2011-12-16 | | Identifier: | 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile |
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 | | G04 | | Name: | (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate | | Formula: | C29 H40 N2 O9 S | | SMILES: | O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCC(OC)C23)Cc4ccccc4 | | InChi: | InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)/t23-,24+,25-,26-,27-,28+/m0/s1 | | Definition date: | 2011-01-18 | | Last modified: | 2011-12-16 | | Identifier: | (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
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 | | MNK | | Name: | (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one | | Formula: | C15 H18 O3 | | SMILES: | O=C1C(O)=CC(=C2C(=C1O)CCC(C(=C)C)C2)C | | InChi: | InChI=1S/C15H18O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18)/t10-/m0/s1 | | Definition date: | 2011-02-03 | | Last modified: | 2011-12-16 | | Identifier: | (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one |
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 | | 3YH | | Name: | 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide | | Formula: | C23 H19 N5 O4 S | | SMILES: | O=S(=O)(N)c1ccccc1c2ccc(cc2)NC(=O)c4conc4c3cc(ccc3)C(=[N@H])N | | InChi: | InChI=1S/C23H19N5O4S/c24-22(25)16-5-3-4-15(12-16)21-19(13-32-28-21)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(26,30)31/h1-13H,(H3,24,25)(H,27,29)(H2,26,30,31) | | Definition date: | 2010-12-16 | | Last modified: | 2011-12-16 | | Identifier: | 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide |
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 | | KLI | | Name: | 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one | | Formula: | C31 H26 F5 N5 O2 | | SMILES: | FC(F)(F)c1ccc(c(F)c1)CN4c6c(C(=O)C(c2nc(on2)Cc3ccccc3)=C4)cc(F)c(N5CCN(C)CC5)c6 | | InChi: | InChI=1S/C31H26F5N5O2/c1-39-9-11-40(12-10-39)27-16-26-22(15-25(27)33)29(42)23(30-37-28(43-38-30)13-19-5-3-2-4-6-19)18-41(26)17-20-7-8-21(14-24(20)32)31(34,35)36/h2-8,14-16,18H,9-13,17H2,1H3 | | Definition date: | 2011-11-02 | | Last modified: | 2011-12-16 | | Identifier: | 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one |
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 | | LL5 | | Name: | (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one | | Formula: | C16 H22 N4 O2 S | | SMILES: | O=C(N3CCC(c1onc(n1)c2sccc2)CC3)C(N)C(C)C | | InChi: | InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1 | | Definition date: | 2010-12-21 | | Last modified: | 2011-12-16 | | Identifier: | (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one |
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 | | LUN | | Name: | (5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone | | Formula: | C25 H27 F N4 O | | SMILES: | Fc1cc2cc(nc2cc1)C(=O)N4c3c(cccc3)C6(C4)CN(C5CCCNC5)CC6 | | InChi: | InChI=1S/C25H27FN4O/c26-18-7-8-21-17(12-18)13-22(28-21)24(31)30-16-25(20-5-1-2-6-23(20)30)9-11-29(15-25)19-4-3-10-27-14-19/h1-2,5-8,12-13,19,27-28H,3-4,9-11,14-16H2/t19-,25-/m1/s1 | | Definition date: | 2011-02-25 | | Last modified: | 2011-12-16 | | Identifier: | (5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone |
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 | | C1L | | Name: | 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline | | Formula: | C18 H22 N4 O2 | | SMILES: | O(c2cc1c(c3c(nc1c(c2)C)nnc3C)CN4CCOCC4)C | | InChi: | InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21) | | Definition date: | 2011-11-28 | | Last modified: | 2011-12-16 | | Identifier: | 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline |
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 | | D61 | | Name: | (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid | | Formula: | C36 H41 N O7 | | SMILES: | O=C(O)C(OCC(=O)O)C(OCCCCCc2ccc1c(cccc1)c2)C(=O)NCCCCCc4cc3ccccc3cc4 | | InChi: | InChI=1S/C36H41NO7/c38-32(39)25-44-34(36(41)42)33(43-22-10-2-4-12-27-18-20-29-14-6-8-16-31(29)24-27)35(40)37-21-9-1-3-11-26-17-19-28-13-5-7-15-30(28)23-26/h5-8,13-20,23-24,33-34H,1-4,9-12,21-22,25H2,(H,37,40)(H,38,39)(H,41,42)/t33-,34-/m1/s1 | | Definition date: | 2011-01-12 | | Last modified: | 2011-12-16 | | Identifier: | (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid |
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 | | D99 | | Name: | (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid | | Formula: | C28 H34 Cl2 N2 O5 | | SMILES: | O=C(N1CCCC(C(=O)O)C1)CCC(=O)N(c2ccc(Cl)cc2C(O)c3ccccc3Cl)CC(C)(C)C | | InChi: | InChI=1S/C28H34Cl2N2O5/c1-28(2,3)17-32(25(34)13-12-24(33)31-14-6-7-18(16-31)27(36)37)23-11-10-19(29)15-21(23)26(35)20-8-4-5-9-22(20)30/h4-5,8-11,15,18,26,35H,6-7,12-14,16-17H2,1-3H3,(H,36,37)/t18-,26-/m1/s1 | | Definition date: | 2011-01-12 | | Last modified: | 2011-12-16 | | Identifier: | (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid |
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 | | D9A | | Name: | N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid | | Formula: | C28 H33 Cl N2 O9 | | SMILES: | O=C(O)C(NC(=O)CC2OC(c1c(ccc(Cl)c1)N(C2=O)CC(C)(C)C)c3cccc(OC)c3OC)CC(=O)O | | InChi: | InChI=1S/C28H33ClN2O9/c1-28(2,3)14-31-19-10-9-15(29)11-17(19)24(16-7-6-8-20(38-4)25(16)39-5)40-21(26(31)35)13-22(32)30-18(27(36)37)12-23(33)34/h6-11,18,21,24H,12-14H2,1-5H3,(H,30,32)(H,33,34)(H,36,37)/t18-,21+,24+/m0/s1 | | Definition date: | 2011-01-12 | | Last modified: | 2011-12-16 | | Identifier: | N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid |
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 | | 3TD | | Name: | (1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol | | Formula: | C10 H15 N2 O9 P | | SMILES: | O=C1NC=C(C(=O)N1C)C2OC(COP(=O)(O)O)C(O)C2O | | InChi: | InChI=1S/C10H15N2O9P/c1-12-9(15)4(2-11-10(12)16)8-7(14)6(13)5(21-8)3-20-22(17,18)19/h2,5-8,13-14H,3H2,1H3,(H,11,16)(H2,17,18,19)/t5-,6-,7-,8+/m1/s1 | | Definition date: | 2011-01-18 | | Last modified: | 2011-12-14 | | Identifier: | (1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol |
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 | | FRF | | Name: | PHE-REDUCED-PHE | | Formula: | C18 H22 N2 O2 | | SMILES: | O=C(O)C(NCC(N)Cc1ccccc1)Cc2ccccc2 | | InChi: | InChI=1S/C18H22N2O2/c19-16(11-14-7-3-1-4-8-14)13-20-17(18(21)22)12-15-9-5-2-6-10-15/h1-10,16-17,20H,11-13,19H2,(H,21,22)/t16-,17-/m0/s1 | | Definition date: | 2002-02-27 | | Last modified: | 2011-12-12 | | Identifier: | N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine |
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 | | G25 | | Name: | GUANOSINE-5'-MONOPHOSPHATE | | Formula: | C10 H14 N5 O8 P | | SMILES: | O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O | | InChi: | InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 | | Definition date: | 2002-08-23 | | Last modified: | 2011-12-12 | | Identifier: | 5'-guanylic acid |
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 | | MMR | | Name: | methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside | | Formula: | C12 H21 N O8 | | SMILES: | O=C(O)C(OC1C(O)C(OC(OC)C1NC(=O)C)CO)C | | InChi: | InChI=1S/C12H21NO8/c1-5(11(17)18)20-10-8(13-6(2)15)12(19-3)21-7(4-14)9(10)16/h5,7-10,12,14,16H,4H2,1-3H3,(H,13,15)(H,17,18)/t5-,7-,8-,9-,10-,12-/m1/s1 | | Synonyms: | 1-O-METHYL-N-ACETYL-MURAMIC ACID | | Definition date: | 2007-05-16 | | Last modified: | 2011-12-12 | | Identifier: | methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside |
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 | | NYC | | Name: | [(4E)-2-[(1R,2S)-1-AMINO-2-HYDROXYPROPYL]-4-(1H-INDOL-3-YLMETHYLENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID | | Formula: | C17 H18 N4 O4 | | SMILES: | O=C1N(C(=N/C1=Cc3c2ccccc2nc3)C(N)C(O)C)CC(=O)O | | InChi: | InChI=1S/C17H18N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,15,19,22H,8,18H2,1H3,(H,23,24)/b13-6-/t9-,15+/m1/s1 | | Definition date: | 2003-04-11 | | Last modified: | 2011-12-12 | | Identifier: | [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
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 | | PTC | | Name: | 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID | | Formula: | C12 H14 N O7 P | | SMILES: | O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)O | | InChi: | InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1 | | Definition date: | 2001-11-13 | | Last modified: | 2011-12-12 | | Identifier: | (1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropanecarboxylic acid |
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 | | ITM | | Name: | ISOCITRIC ACID-MAGNESIUM COMPLEX | | Formula: | C6 H7 Mg O7 | | SMILES: | OC(=O)C[CH]([CH](O[Mg])C(O)=O)C(O)=O | | InChi: | InChI=1/C6H7O7.Mg.H/c7-3(8)1-2(5(10)11)4(9)6(12)13 | | Definition date: | 1999-07-08 | | Last modified: | 2011-12-12 | | Identifier: | [(2R,3S)-3-carboxy-1,5-dihydroxy-1,5-dioxo-pentan-2-yl]oxymagnesium |
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 | | TBM | | Name: | 4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE | | Formula: | C11 H21 N O3 | | SMILES: | O=C(O)C(N(C)C)C(O)C(C/C=C/C)C | | InChi: | InChI=1S/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-12-12 | | Identifier: | 4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(dimethylamino)-L-xylonic acid |
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 | | A9D | | Name: | (2S)-2-amino-2-carboxyethyl 1-carboxy-L-prolyl-L-prolinate | | Formula: | C14 H21 N3 O7 | | SMILES: | O=C(N1C(C(=O)OCC(C(=O)O)N)CCC1)C2N(C(=O)O)CCC2 | | InChi: | InChI=1S/C14H21N3O7/c15-8(12(19)20)7-24-13(21)10-4-2-5-16(10)11(18)9-3-1-6-17(9)14(22)23/h8-10H,1-7,15H2,(H,19,20)(H,22,23)/t8-,9-,10-/m0/s1 | | Definition date: | 2009-09-11 | | Last modified: | 2011-12-12 | | Identifier: | (2S)-2-amino-2-carboxyethyl 1-carboxy-L-prolyl-L-prolinate |
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 | | B7D | | Name: | (3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide | | Formula: | C8 H8 Cl3 N3 O4 S2 | | SMILES: | O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C(Cl)Cl)N | | InChi: | InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1 | | Definition date: | 2009-08-10 | | Last modified: | 2011-12-12 | | Identifier: | (3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide |
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 | | BA4 | | Name: | [[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate | | Formula: | C17 H23 N3 O7 | | SMILES: | O=C(ON=C1/OC(CO)C(O)C(O)C1NC(=O)CCC)Nc2ccccc2 | | InChi: | InChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1 | | Synonyms: | N-butyryl-PUGNAc | | Definition date: | 2009-04-15 | | Last modified: | 2011-12-12 | | Identifier: | N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]butanamide (non-preferred name) |
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