 | | P2H | | Name: | 1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium | | Formula: | C13 H16 N O7 P2 | | SMILES: | O=P(O)(O)C(O)(P(=O)(O)O)C[n+]2cccc(c1ccccc1)c2 | | InChi: | InChI=1S/C13H15NO7P2/c15-13(22(16,17)18,23(19,20)21)10-14-8-4-7-12(9-14)11-5-2-1-3-6-11/h1-9,15H,10H2,(H3-,16,17,18,19,20,21)/p+1 | | Definition date: | 2009-07-30 | | Last modified: | 2011-06-04 | | Identifier: | 1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium |
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 | | TYA | | Name: | PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY-PHENYL)-PROPYL ESTER ADENOSIN-5'YL ESTER | | Formula: | C19 H24 N6 O8 P | | SMILES: | [O-]P(=O)(OCC(N)Cc1ccc(O)cc1)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O | | InChi: | InChI=1S/C19H25N6O8P/c20-11(5-10-1-3-12(26)4-2-10)6-31-34(29,30)32-7-13-15(27)16(28)19(33-13)25-9-24-14-17(21)22-8-23-18(14)25/h1-4,8-9,11,13,15-16,19,26-28H,5-7,20H2,(H,29,30)(H2,21,22,23)/p-1/t11-,13+,15+,16+,19+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5'-O-({[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]oxy}phosphinato)adenosine |
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 | | P2I | | Name: | 1,2-DIACETOYL-SN-GLYCERO-3-PHOSPHOINOSITOL | | Formula: | C13 H22 O13 P | | SMILES: | O=C(OCC(OC(=O)C)COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)C | | InChi: | InChI=1S/C13H23O13P/c1-5(14)23-3-7(25-6(2)15)4-24-27(21,22)26-13-11(19)9(17)8(16)10(18)12(13)20/h7-13,16-20H,3-4H2,1-2H3,(H,21,22)/p-1/t7-,8-,9-,10+,11+,12-,13-/m0/s1 | | Definition date: | 2004-08-02 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2,3-bis(acetyloxy)propyl (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate |
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 | | ZZH | | Name: | (2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid | | Formula: | C22 H20 O3 | | SMILES: | O=C(O)C(Oc1ccc(cc1)Cc2ccccc2)Cc3ccccc3 | | InChi: | InChI=1S/C22H20O3/c23-22(24)21(16-18-9-5-2-6-10-18)25-20-13-11-19(12-14-20)15-17-7-3-1-4-8-17/h1-14,21H,15-16H2,(H,23,24)/t21-/m0/s1 | | Definition date: | 2009-06-04 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid |
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 | | UDA | | Name: | 3'-1-CARBOXY-1-PHOSPHONOOXY-ETHOXY-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE | | Formula: | C20 H32 N3 O23 P3 | | SMILES: | O=P(OC1OC(C(O)C(OC(OP(=O)(O)O)(C(=O)O)C)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O | | InChi: | InChI=1S/C20H32N3O23P3/c1-7(25)21-11-15(43-20(2,18(30)31)45-47(33,34)35)13(28)8(5-24)42-17(11)44-49(38,39)46-48(36,37)40-6-9-12(27)14(29)16(41-9)23-4-3-10(26)22-19(23)32/h3-4,8-9,11-17,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,36,37)(H,38,39)(H,22,26,32)(H2,33,34,35)/t8-,9-,11-,12-,13-,14-,15-,16-,17-,20+/m1/s1 | | Definition date: | 2003-08-14 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}-2-(phosphonooxy)propanoic acid (non-preferred name) |
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 | | O8H | | Name: | 4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide | | Formula: | C22 H22 I N7 O4 S2 | | SMILES: | Ic1ccc(cc1)S(=O)(=O)NCc2nnn(c2)CC(=O)N5CCC(c3onc(n3)c4sccc4)CC5 | | InChi: | InChI=1S/C22H22IN7O4S2/c23-16-3-5-18(6-4-16)36(32,33)24-12-17-13-30(28-26-17)14-20(31)29-9-7-15(8-10-29)22-25-21(27-34-22)19-2-1-11-35-19/h1-6,11,13,15,24H,7-10,12,14H2 | | Definition date: | 2010-08-05 | | Last modified: | 2011-06-04 | | Identifier: | 4-iodo-N-{[1-(2-oxo-2-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1H-1,2,3-triazol-4-yl]methyl}benzenesulfonamide |
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 | | 5MY | | Name: | MYO-INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE | | Formula: | C6 H17 O21 P5 | | SMILES: | O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O | | InChi: | InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+ | | Definition date: | 2010-03-31 | | Last modified: | 2011-06-04 | | Identifier: | (1R,2S,3r,4R,5S,6r)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)] |
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 | | NEO | | Name: | NEOPTERIN | | Formula: | C9 H11 N5 O4 | | SMILES: | O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)CO | | InChi: | InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]pteridin-4(3H)-one |
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 | | TYD | | Name: | THYMIDINE-5'-DIPHOSPHATE | | Formula: | C10 H16 N2 O11 P2 | | SMILES: | O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O | | InChi: | InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | thymidine 5'-(trihydrogen diphosphate) |
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 | | XXP | | Name: | 2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID | | Formula: | C6 H5 N O6 | | SMILES: | [O-][N+](=O)C(/C=CC(=O)C(=O)O)=C/O | | InChi: | InChI=1S/C6H5NO6/c8-3-4(7(12)13)1-2-5(9)6(10)11/h1-3,8H,(H,10,11)/b2-1-,4-3+ | | Definition date: | 2006-10-05 | | Last modified: | 2011-06-04 | | Identifier: | (3Z,5E)-6-hydroxy-5-nitro-2-oxohexa-3,5-dienoic acid |
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 | | ZZK | | Name: | 4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMIDE | | Formula: | C19 H15 N3 O3 | | SMILES: | O=C(N)c1ccc(cc1)c4cc(c2cccc3OCOc23)cnc4N | | InChi: | InChI=1S/C19H15N3O3/c20-18-15(11-4-6-12(7-5-11)19(21)23)8-13(9-22-18)14-2-1-3-16-17(14)25-10-24-16/h1-9H,10H2,(H2,20,22)(H2,21,23) | | Definition date: | 2009-09-15 | | Last modified: | 2011-06-04 | | Identifier: | 4-[2-amino-5-(1,3-benzodioxol-4-yl)pyridin-3-yl]benzamide |
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 | | PHG | | Name: | PHENYLMERCURY | | Formula: | C6 H5 Hg | | SMILES: | [Hg]c1ccccc1 | | InChi: | InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1 | | Definition date: | 1999-09-09 | | Last modified: | 2011-06-04 | | Identifier: | phenylmercury |
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 | | P2M | | Name: | N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide | | Formula: | C16 H14 N2 O2 S | | SMILES: | O=S(=O)(NCc1ncccc1)c3c2ccccc2ccc3 | | InChi: | InChI=1S/C16H14N2O2S/c19-21(20,18-12-14-8-3-4-11-17-14)16-10-5-7-13-6-1-2-9-15(13)16/h1-11,18H,12H2 | | Definition date: | 2010-08-03 | | Last modified: | 2011-06-04 | | Identifier: | N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide |
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 | | O8K | | Name: | (4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one | | Formula: | C17 H28 O3 | | SMILES: | O=C1CCCCC=CC(OC)C(O)C(C=C(CC1)C)C | | InChi: | InChI=1S/C17H28O3/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3/b9-7+,13-12-/t14-,16+,17+/m1/s1 | | Definition date: | 2010-08-12 | | Last modified: | 2011-06-04 | | Identifier: | (4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one |
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 | | ZZL | | Name: | 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID | | Formula: | C25 H15 Cl F2 N4 O2 | | SMILES: | Fc5cccc(F)c5C2=NCc1cnc(nc1c3ccc(Cl)cc23)Nc4ccc(C(=O)O)cc4 | | InChi: | InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32) | | Definition date: | 2009-09-22 | | Last modified: | 2011-06-04 | | Identifier: | 4-{[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid |
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 | | TK1 | | Name: | 1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-benzimidazol-6-yl}methyl)pyrrolidine-2,5-dione | | Formula: | C24 H20 N4 O5 S | | SMILES: | O=S(=O)(c5ccc(Oc3c(cc1c(nc(n1)c2ncccc2)c3)CN4C(=O)CCC4=O)cc5)C | | InChi: | InChI=1S/C24H20N4O5S/c1-34(31,32)17-7-5-16(6-8-17)33-21-13-20-19(26-24(27-20)18-4-2-3-11-25-18)12-15(21)14-28-22(29)9-10-23(28)30/h2-8,11-13H,9-10,14H2,1H3,(H,26,27) | | Definition date: | 2009-04-21 | | Last modified: | 2011-06-04 | | Identifier: | 1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-benzimidazol-6-yl}methyl)pyrrolidine-2,5-dione |
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 | | 014 | | Name: | 1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid | | Formula: | C11 H6 Cl F N4 O2 | | SMILES: | O=C(O)c1cn(nc1)c2nc3c(n2)cc(F)c(Cl)c3 | | InChi: | InChI=1S/C11H6ClFN4O2/c12-6-1-8-9(2-7(6)13)16-11(15-8)17-4-5(3-14-17)10(18)19/h1-4H,(H,15,16)(H,18,19) | | Definition date: | 2010-09-15 | | Last modified: | 2011-06-04 | | Identifier: | 1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid |
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 | | X0V | | Name: | 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE | | Formula: | C7 H7 F3 N2 | | SMILES: | FC(F)(F)c1cc(N)c(N)cc1 | | InChi: | InChI=1S/C7H7F3N2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3H,11-12H2 | | Definition date: | 2009-12-17 | | Last modified: | 2011-06-04 | | Identifier: | 4-(trifluoromethyl)benzene-1,2-diamine |
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 | | PHK | | Name: | (2R,3S)-3-AMINO-1-CHLORO-4-PHENYL-BUTAN-2-OL | | Formula: | C10 H14 Cl N O | | SMILES: | ClCC(O)C(N)Cc1ccccc1 | | InChi: | InChI=1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/t9-,10-/m0/s1 | | Definition date: | 2002-10-01 | | Last modified: | 2011-06-04 | | Identifier: | (2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol |
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 | | 018 | | Name: | 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline | | Formula: | C12 H9 F3 N2 O2 S | | SMILES: | FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2ccsc2 | | InChi: | InChI=1S/C12H9F3N2O2S/c13-12(14,15)9-1-2-10(11(5-9)17(18)19)16-6-8-3-4-20-7-8/h1-5,7,16H,6H2 | | Definition date: | 2009-05-07 | | Last modified: | 2011-06-04 | | Identifier: | 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline |
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 | | W22 | | Name: | [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid | | Formula: | C12 H14 N2 O3 | | SMILES: | O=C2N(Cc1c(cccc1)NC2CC(=O)O)C | | InChi: | InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1 | | Definition date: | 2009-06-18 | | Last modified: | 2011-06-04 | | Identifier: | [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid |
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 | | W23 | | Name: | 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol | | Formula: | C10 H10 F3 N O3 S | | SMILES: | FC(F)(F)S(=O)(=O)N2Cc1c(cc(O)cc1)CC2 | | InChi: | InChI=1S/C10H10F3NO3S/c11-10(12,13)18(16,17)14-4-3-7-5-9(15)2-1-8(7)6-14/h1-2,5,15H,3-4,6H2 | | Definition date: | 2010-10-05 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol |
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 | | TYM | | Name: | TRYPTOPHANYL-5'AMP | | Formula: | C21 H24 N7 O8 P | | SMILES: | O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc5c4ccccc4nc5 | | InChi: | InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1 | | Definition date: | 2001-03-08 | | Last modified: | 2011-06-04 | | Identifier: | 5'-O-[(R)-{[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine |
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 | | 01A | | Name: | 4-Chlorophenacyl-coenzyme A | | Formula: | C29 H41 Cl N7 O17 P3 S | | SMILES: | Clc1ccc(cc1)C(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O | | InChi: | InChI=1S/C29H41ClN7O17P3S/c1-29(2,24(41)27(42)33-8-7-20(39)32-9-10-58-12-18(38)16-3-5-17(30)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,19,22-24,28,40-41H,7-13H2,1-2H3,(H,32,39)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1 | | Definition date: | 2008-04-28 | | Last modified: | 2011-06-04 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-({3-[(2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
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 | | PHN | | Name: | 1,10-PHENANTHROLINE | | Formula: | C12 H8 N2 | | SMILES: | n1c3c(ccc1)ccc2cccnc23 | | InChi: | InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 1,10-phenanthroline |
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