 | | USM | | Name: | 2'-S-methyl-2'-thiouridine 5'-(dihydrogen phosphate) | | Formula: | C10 H15 N2 O8 P S | | SMILES: | O=C1NC(=O)N(C=C1)C2OC(C(O)C2SC)COP(=O)(O)O | | InChi: | InChI=1S/C10H15N2O8PS/c1-22-8-7(14)5(4-19-21(16,17)18)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1 | | Definition date: | 2008-10-29 | | Last modified: | 2011-06-04 | | Identifier: | 2'-S-methyl-2'-thiouridine 5'-(dihydrogen phosphate) |
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 | | ZY2 | | Name: | N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE | | Formula: | C32 H41 N5 O5 S | | SMILES: | O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)c5cc4c3c(N(CCN3CCS(=O)(=O)N4C)CC)c5 | | InChi: | InChI=1S/C32H41N5O5S/c1-4-36-13-14-37-15-16-43(40,41)35(2)28-19-25(20-29(36)31(28)37)32(39)34-27(18-23-9-6-5-7-10-23)30(38)22-33-21-24-11-8-12-26(17-24)42-3/h5-12,17,19-20,27,30,33,38H,4,13-16,18,21-22H2,1-3H3,(H,34,39)/t27-,30+/m0/s1 | | Definition date: | 2009-04-02 | | Last modified: | 2011-06-04 | | Identifier: | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-8-ethyl-1-methyl-3,4,7,8-tetrahydro-1H,6H-[1,2,5]thiadiazepino[5,4,3-de]quinoxaline-10-carboxamide 2,2-dioxide |
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 | | STG | | Name: | ESTRIOL 3-(B-D-GLUCURONIDE) | | Formula: | C24 H32 O9 | | SMILES: | O=C(O)C5OC(Oc1ccc2c(c1)CCC3C4CC(O)C(O)C4(C)CCC23)C(O)C(O)C5O | | InChi: | InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (14beta,16alpha,17alpha)-16,17-dihydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid |
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 | | ZY3 | | Name: | N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1-BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE | | Formula: | C31 H40 N4 O5 S | | SMILES: | O=C(c1cc2c(c(NCC)c1)CCCS(=O)(=O)N2C)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4 | | InChi: | InChI=1S/C31H40N4O5S/c1-4-33-27-18-24(19-29-26(27)14-9-15-41(38,39)35(29)2)31(37)34-28(17-22-10-6-5-7-11-22)30(36)21-32-20-23-12-8-13-25(16-23)40-3/h5-8,10-13,16,18-19,28,30,32-33,36H,4,9,14-15,17,20-21H2,1-3H3,(H,34,37)/t28-,30+/m0/s1 | | Definition date: | 2009-04-02 | | Last modified: | 2011-06-04 | | Identifier: | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-6-(ethylamino)-1-methyl-1,3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide |
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 | | TN1 | | Name: | 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL | | Formula: | C10 H12 O | | SMILES: | Oc1cccc2c1CCCC2 | | InChi: | InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H2 | | Definition date: | 2005-03-04 | | Last modified: | 2011-06-04 | | Identifier: | 5,6,7,8-tetrahydronaphthalen-1-ol |
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 | | ZY4 | | Name: | N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE | | Formula: | C29 H38 N4 O6 S | | SMILES: | O=C(NC(Cc1ccccc1)C(O)(O)CNC2CCOCC2)c5cc3n(cc4c3c(N(C)S(=O)(=O)CC4)c5)CC | | InChi: | InChI=1S/C29H38N4O6S/c1-3-33-18-21-11-14-40(37,38)32(2)24-16-22(17-25(33)27(21)24)28(34)31-26(15-20-7-5-4-6-8-20)29(35,36)19-30-23-9-12-39-13-10-23/h4-8,16-18,23,26,30,35-36H,3,9-15,19H2,1-2H3,(H,31,34)/t26-/m0/s1 | | Definition date: | 2009-04-02 | | Last modified: | 2011-06-04 | | Identifier: | N-[(1S)-1-benzyl-2,2-dihydroxy-3-(tetrahydro-2H-pyran-4-ylamino)propyl]-6-ethyl-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-carboxamide 2,2-dioxide |
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 | | TN2 | | Name: | 5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL | | Formula: | C12 H7 Cl2 N O4 | | SMILES: | Clc2cc(ccc2Oc1ccc(Cl)cc1O)[N+]([O-])=O | | InChi: | InChI=1S/C12H7Cl2NO4/c13-7-1-3-12(10(16)5-7)19-11-4-2-8(15(17)18)6-9(11)14/h1-6,16H | | Definition date: | 2005-06-09 | | Last modified: | 2011-06-04 | | Identifier: | 5-chloro-2-(2-chloro-4-nitrophenoxy)phenol |
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 | | S01 | | Name: | 1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4-YL-ETHANONE | | Formula: | C27 H26 Cl N3 O | | SMILES: | O=C(N4CCC(=C2/c1ccc(Cl)cc1CCc3cc(cnc23)C)CC4)Cc5ccncc5 | | InChi: | InChI=1S/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 8-chloro-3-methyl-11-[1-(pyridin-4-ylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine |
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 | | HTJ | | Name: | 6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid | | Formula: | C19 H14 N4 O2 | | SMILES: | O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c4ccccc4 | | InChi: | InChI=1S/C19H14N4O2/c24-19(25)15-10-17(14-4-2-1-3-5-14)22-18-16(15)11-21-23(18)12-13-6-8-20-9-7-13/h1-11H,12H2,(H,24,25) | | Definition date: | 2010-08-03 | | Last modified: | 2011-06-04 | | Identifier: | 6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
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 | | USQ | | Name: | SULFOQUINOVOSE-URIDINE-C1,5'-DIPHOSPHATE | | Formula: | C15 H24 N2 O19 P2 S | | SMILES: | O=P(OC1OC(C(O)C(O)C1O)CS(=O)(=O)O)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O | | InChi: | InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 | | Definition date: | 2001-02-13 | | Last modified: | 2011-06-04 | | Identifier: | [(2S,3S,4S,5R,6R)-6-{[(R)-{[(R)-{[(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}-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]methanesulfonic acid (non-preferred name) |
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 | | ZY5 | | Name: | 4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL | | Formula: | C18 H18 N2 O2 | | SMILES: | Oc1ccc(c(OC)c1)C=C2C(=NCCC2)c3cccnc3 | | InChi: | InChI=1S/C18H18N2O2/c1-22-17-11-16(21)7-6-13(17)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+ | | Definition date: | 2009-07-07 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(E)-5,6-dihydro-2,3'-bipyridin-3(4H)-ylidenemethyl]-3-methoxyphenol |
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 | | TN3 | | Name: | 3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)-N-METHYLBENZAMIDE | | Formula: | C14 H11 Cl2 N O3 | | SMILES: | Clc2cc(ccc2Oc1ccc(Cl)cc1O)C(=O)NC | | InChi: | InChI=1S/C14H11Cl2NO3/c1-17-14(19)8-2-4-12(10(16)6-8)20-13-5-3-9(15)7-11(13)18/h2-7,18H,1H3,(H,17,19) | | Definition date: | 2005-06-15 | | Last modified: | 2011-06-04 | | Identifier: | 3-chloro-4-(4-chloro-2-hydroxyphenoxy)-N-methylbenzamide |
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 | | STJ | | Name: | 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide | | Formula: | C18 H13 F3 N4 O2 | | SMILES: | FC(F)(F)Oc1ccc(cc1)Nc3ncnc(c2cc(C(=O)N)ccc2)c3 | | InChi: | InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25) | | Definition date: | 2009-10-09 | | Last modified: | 2011-06-04 | | Identifier: | 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide |
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 | | RLJ | | Name: | (2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide | | Formula: | C19 H14 F3 N3 O3 | | SMILES: | FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(COc2ccc(C#N)cc2)C | | InChi: | InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1 | | Definition date: | 2011-04-22 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide |
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 | | 2BZ | | Name: | 5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4]benzodiazepine | | Formula: | C17 H10 Cl N5 O2 | | SMILES: | Cc1nnc2nc3ccc(cc3c(nc12)c4ccccc4Cl)[N+]([O-])=O | | InChi: | InChI=1S/C17H10ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3 | | Definition date: | 2010-01-19 | | Last modified: | 2011-06-04 | | Identifier: | 5-(2-chlorophenyl)-3-methyl-7-nitro-pyrazolo[3,4-b][1,4]benzodiazepine |
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 | | ZY6 | | Name: | 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine | | Formula: | C17 H19 N5 O | | SMILES: | n2cc1c(c(cnc1n2)c3ccccc3)N4CC(OCC4)CN | | InChi: | InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1 | | Definition date: | 2009-07-03 | | Last modified: | 2011-06-04 | | Identifier: | 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine |
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 | | ZHP | | Name: | (S)-1'-(2',3'-DIHYDROXYPROPYL)-HYDROXYPYRIDONE | | Formula: | C9 H14 N O7 P | | SMILES: | O=P(O)(O)OCC(O)CN1C(=C(O)C(=O)C=C1)C | | InChi: | InChI=1S/C9H14NO7P/c1-6-9(13)8(12)2-3-10(6)4-7(11)5-17-18(14,15)16/h2-3,7,11,13H,4-5H2,1H3,(H2,14,15,16)/t7-/m0/s1 | | Definition date: | 2008-03-28 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-hydroxy-3-(3-hydroxy-2-methyl-4-oxopyridin-1(4H)-yl)propyl dihydrogen phosphate |
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 | | U1N | | Name: | 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE | | Formula: | C19 H21 F N2 O2 | | SMILES: | O=C(c1ccc(F)cc1)CNC(C)CCc2ccc(C(=O)N)cc2 | | InChi: | InChI=1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/m1/s1 | | Definition date: | 2007-01-10 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide |
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 | | S03 | | Name: | 1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL]BENZYL}PIPERIDIN-4-OL | | Formula: | C25 H27 N5 O2 | | SMILES: | O(c1cccc(c1)c3c2c(ncnc2n(c3)c4ccc(cc4)CN5CCC(O)CC5)N)C | | InChi: | InChI=1S/C25H27N5O2/c1-32-21-4-2-3-18(13-21)22-15-30(25-23(22)24(26)27-16-28-25)19-7-5-17(6-8-19)14-29-11-9-20(31)10-12-29/h2-8,13,15-16,20,31H,9-12,14H2,1H3,(H2,26,27,28) | | Definition date: | 2005-02-07 | | Last modified: | 2011-06-04 | | Identifier: | 1-{4-[4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]benzyl}piperidin-4-ol |
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 | | VMS | | Name: | 5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE | | Formula: | C15 H23 N7 O7 S | | SMILES: | O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C | | InChi: | InChI=1S/C15H23N7O7S/c1-6(2)8(16)14(25)21-30(26,27)28-3-7-10(23)11(24)15(29-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-8,10-11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8+,10-,11-,15-/m1/s1 | | Definition date: | 2004-06-09 | | Last modified: | 2011-06-04 | | Identifier: | 5'-O-(L-valylsulfamoyl)adenosine |
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 | | Y3 | | Name: | 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID | | Formula: | C12 H11 N O8 S2 | | SMILES: | O=S(=O)(O)c1cc(NC(=O)C)c2c(c1)cc(cc2O)S(=O)(=O)O | | InChi: | InChI=1S/C12H11NO8S2/c1-6(14)13-10-4-8(22(16,17)18)2-7-3-9(23(19,20)21)5-11(15)12(7)10/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4-(acetylamino)-5-hydroxynaphthalene-2,7-disulfonic acid |
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 | | ZY7 | | Name: | (3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-3,4,5,6-TETRAHYDRO-2,3'-BIPYRIDINE | | Formula: | C19 H20 N2 O2 | | SMILES: | O(c1ccc(c(OC)c1)C=C2C(=NCCC2)c3cccnc3)C | | InChi: | InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ | | Definition date: | 2009-07-09 | | Last modified: | 2011-06-04 | | Identifier: | (3E)-3-[(2,4-dimethoxyphenyl)methylidene]-3,4,5,6-tetrahydro-2,3'-bipyridine |
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 | | TN5 | | Name: | 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL | | Formula: | C12 H9 Cl2 N O2 | | SMILES: | Clc2cc(ccc2Oc1ccc(Cl)cc1O)N | | InChi: | InChI=1S/C12H9Cl2NO2/c13-7-1-3-12(10(16)5-7)17-11-4-2-8(15)6-9(11)14/h1-6,16H,15H2 | | Definition date: | 2005-06-15 | | Last modified: | 2011-06-04 | | Identifier: | 2-(4-amino-2-chlorophenoxy)-5-chlorophenol |
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 | | STL | | Name: | RESVERATROL | | Formula: | C14 H12 O3 | | SMILES: | Oc2cc(C=Cc1ccc(O)cc1)cc(O)c2 | | InChi: | InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol |
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 | | RLL | | Name: | (2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide | | Formula: | C23 H16 F3 N3 O3 | | SMILES: | FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(C)COc3ccc(C#N)c2ccccc23 | | InChi: | InChI=1S/C23H16F3N3O3/c1-22(31,13-32-20-9-7-14(11-27)17-4-2-3-5-18(17)20)21(30)29-16-8-6-15(12-28)19(10-16)23(24,25)26/h2-10,31H,13H2,1H3,(H,29,30)/t22-/m0/s1 | | Definition date: | 2011-04-22 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide |
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