 | | ORP | | Name: | 2-DEOXY-5-PHOSPHONO-RIBOSE | | Formula: | C5 H11 O7 P | | SMILES: | O=P(OCC1OC(O)CC1O)(O)O | | InChi: | InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-deoxy-5-O-phosphono-alpha-D-erythro-pentofuranose |
|
 | | 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 |
|
 | | YES | | Name: | 3-(2-hydroxyethyl)-2,2-bis(hydroxymethyl)pentane-1,5-diol | | Formula: | C9 H20 O5 | | SMILES: | OCC(C(CCO)CCO)(CO)CO | | InChi: | InChI=1S/C9H20O5/c10-3-1-8(2-4-11)9(5-12,6-13)7-14/h8,10-14H,1-7H2 | | Definition date: | 2009-03-19 | | Last modified: | 2011-06-04 | | Identifier: | 3-(2-hydroxyethyl)-2,2-bis(hydroxymethyl)pentane-1,5-diol |
|
 | | J15 | | Name: | N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITRO-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE | | Formula: | C23 H37 N5 O9 | | SMILES: | [O-][N+](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCCN2CCN(CCCN)CC2)c3 | | InChi: | InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23+/m1/s1 | | Definition date: | 2003-07-17 | | Last modified: | 2011-06-04 | | Identifier: | N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-nitrobenzamide |
|
 | | BRT | | Name: | 5-BROMONICOTINAMIDE | | Formula: | C6 H5 Br N2 O | | SMILES: | O=C(c1cncc(Br)c1)N | | InChi: | InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10) | | Definition date: | 2002-04-15 | | Last modified: | 2011-06-04 | | Identifier: | 5-bromopyridine-3-carboxamide |
|
 | | ZYZ | | Name: | (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid | | Formula: | C16 H23 N O6 Se | | SMILES: | O=C(OC(C)(C)C)NC(C(=O)OC)Cc1ccc(cc1)C[Se](=O)O | | InChi: | InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1 | | Definition date: | 2008-06-11 | | Last modified: | 2011-06-04 | | Identifier: | (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid |
|
 | | BRU | | Name: | 5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE | | Formula: | C9 H12 Br N2 O8 P | | SMILES: | BrC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O | | InChi: | InChI=1S/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5-bromo-2'-deoxyuridine 5'-(dihydrogen phosphate) |
|
 | | 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 |
|
 | | XGR | | Name: | [(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate | | Formula: | C12 H16 N5 O6 P | | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3 | | InChi: | InChI=1S/C12H16N5O6P/c13-12-15-10-9(11(19)16-12)14-5-17(10)7-2-1-6(8(18)3-7)4-23-24(20,21)22/h1-2,5-8,18H,3-4H2,(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8+/m1/s1 | | Definition date: | 2009-11-20 | | Last modified: | 2011-06-04 | | Identifier: | [(1R,4S,6S)-4-(2-azanyl-6-oxo-1H-purin-9-yl)-6-hydroxy-cyclohex-2-en-1-yl]methyl dihydrogen phosphate |
|
 | | UFG | | Name: | URIDINE-5'-DIPHOSPHATE-4-DEOXY-4-FLUORO-ALPHA-D-GALACTOSE | | Formula: | C15 H23 F N2 O16 P2 | | SMILES: | O=P(OC1OC(C(F)C(O)C1O)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O | | InChi: | InChI=1S/C15H23FN2O16P2/c16-8-5(3-19)32-14(12(24)10(8)22)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
|
 | | 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 |
|
 | | U1S | | Name: | 1-{5-deoxy-5-[4-(ethoxycarbonyl)piperidin-1-yl]-alpha-L-arabinofuranosyl}pyrimidine-2,4(1H,3H)-dione | | Formula: | C17 H25 N3 O7 | | SMILES: | O=C(OCC)C1CCN(CC1)CC3OC(N2C(=O)NC(=O)C=C2)C(O)C3O | | InChi: | InChI=1S/C17H25N3O7/c1-2-26-16(24)10-3-6-19(7-4-10)9-11-13(22)14(23)15(27-11)20-8-5-12(21)18-17(20)25/h5,8,10-11,13-15,22-23H,2-4,6-7,9H2,1H3,(H,18,21,25)/t11-,13-,14+,15+/m0/s1 | | Definition date: | 2008-06-10 | | Last modified: | 2011-06-04 | | Identifier: | 1-{5-deoxy-5-[4-(ethoxycarbonyl)piperidin-1-yl]-alpha-L-arabinofuranosyl}pyrimidine-2,4(1H,3H)-dione |
|
 | | LHY | | Name: | L-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE | | Formula: | C10 H12 N2 O4 | | SMILES: | O=C(O)C(NC(=O)NO)Cc1ccccc1 | | InChi: | InChI=1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m0/s1 | | Definition date: | 2000-11-22 | | Last modified: | 2011-06-04 | | Identifier: | N-(hydroxycarbamoyl)-L-phenylalanine |
|
 | | X1S | | Name: | 3-SULFOPROPANOIC ACID | | Formula: | C3 H6 O5 S | | SMILES: | O=C(O)CCS(=O)(=O)O | | InChi: | InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8) | | Definition date: | 2010-01-04 | | Last modified: | 2011-06-04 | | Identifier: | 3-sulfopropanoic acid |
|
 | | 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 |
|
 | | BRX | | Name: | BROMAMPHENICOL | | Formula: | C11 H12 Br2 N2 O5 | | SMILES: | BrC(Br)C(=O)NC(C(O)c1ccc([N+]([O-])=O)cc1)CO | | InChi: | InChI=1S/C11H12Br2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 | | Definition date: | 2008-08-28 | | Last modified: | 2011-06-04 | | Identifier: | 2,2-dibromo-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide |
|
 | | N4D | | Name: | N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Formula: | C20 H18 N6 O | | SMILES: | O=C(NC)c1cc(c(cc1)C)Nc2ncnc3c2cnn3c4ccccc4 | | InChi: | InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25) | | Definition date: | 2008-03-16 | | Last modified: | 2011-06-04 | | Identifier: | N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
|
 | | 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 |
|
 | | 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 |
|
 | | ZIG | | Name: | 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide | | Formula: | C25 H17 F2 N5 O3 S | | SMILES: | COc1ncc(cc1N[S](=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3 | | InChi: | InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3 | | Definition date: | 2009-12-10 | | Last modified: | 2011-06-04 | | Identifier: | 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide |
|
 | | BRY | | Name: | (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE | | Formula: | C16 H9 Br N2 O2 | | SMILES: | O=C/4c1ccccc1NC4=C3/c2cc(Br)ccc2NC3=O | | InChi: | InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13- | | Definition date: | 2005-01-10 | | Last modified: | 2011-06-04 | | Identifier: | (2Z)-5'-bromo-2,3'-biindole-2',3(1H,1'H)-dione |
|
 | | UFM | | Name: | URIDINE-5'-DIPHOSPHATE-MANNOSE | | Formula: | C15 H24 N2 O17 P2 | | SMILES: | O=P(OC1OC(C(O)C(O)C1O)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O | | InChi: | InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12+,13-,14-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
|
 | | BS1 | | Name: | (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE | | Formula: | C24 H30 N O | | SMILES: | O(C3c1ccccc1CCc2ccccc23)C5CC4[N+](C)(C(CC4)C5)C | | InChi: | InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21- | | Definition date: | 2009-01-16 | | Last modified: | 2011-06-04 | | Identifier: | (3-exo)-3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane |
|
 | | STP | | Name: | 2'-DEOXYADENOSINE 5'-O-(1-THIOTRIPHOSPHATE) | | Formula: | C10 H16 N5 O11 P3 S | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=S)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O | | InChi: | InChI=1S/C10H16N5O11P3S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(24-7)2-23-29(22,30)26-28(20,21)25-27(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,30)(H2,11,12,13)(H2,17,18,19)/t5?,6?,7?,29-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl]pentofuranosyl}-9H-purin-6-amine |
|
 | | PLI | | Name: | (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID | | Formula: | C11 H15 N2 O7 P | | SMILES: | O=C(O)/C(=N/C=C1C(O)=C(NC=C1COP(=O)(O)O)C)C | | InChi: | InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,12,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b9-4-,13-7+ | | Definition date: | 2008-01-14 | | Last modified: | 2011-06-04 | | Identifier: | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid |
|
