 | | ATT | | Name: | 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE | | Formula: | C13 H15 N5 O2 S2 | | SMILES: | O=C(Nc1nnc(S)s1)NC(C(=O)NC)Cc2ccccc2 | | InChi: | InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-methyl-Nalpha-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide |
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 | | RUF | | Name: | 7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione | | Formula: | C18 H21 Cl N6 O2 | | SMILES: | Clc1ccccc1Cn2c(nc3c2C(=O)N(C(=O)N3C)C)N4CCNCC4 | | InChi: | InChI=1S/C18H21ClN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(11-12-5-3-4-6-13(12)19)17(21-15)24-9-7-20-8-10-24/h3-6,20H,7-11H2,1-2H3 | | Definition date: | 2009-02-03 | | Last modified: | 2011-06-04 | | Identifier: | 7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione |
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 | | P0P | | Name: | [4-(DIHYDROXYMETHYL)-5-HYDROXY-6-METHYLPYRIDIN-3-YL]METHYL DIHYDROGEN PHOSPHATE | | Formula: | C8 H12 N O7 P | | SMILES: | O=P(O)(O)OCc1cnc(c(O)c1C(O)O)C | | InChi: | InChI=1S/C8H12NO7P/c1-4-7(10)6(8(11)12)5(2-9-4)3-16-17(13,14)15/h2,8,10-12H,3H2,1H3,(H2,13,14,15) | | Definition date: | 2006-04-14 | | Last modified: | 2011-06-04 | | Identifier: | [4-(dihydroxymethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate |
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 | | UAR | | Name: | URACIL ARABINOSE-5'-PHOSPHATE | | Formula: | C9 H13 N2 O9 P | | SMILES: | O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O | | InChi: | InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1 | | Definition date: | 2000-12-18 | | Last modified: | 2011-06-04 | | Identifier: | 1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione |
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 | | PU | | Name: | PUROMYCIN-N-AMINOPHOSPHONIC ACID | | Formula: | C22 H30 N7 O8 P | | SMILES: | O=P(O)(O)NC(C(=O)NC3C(OC(n2cnc1c2ncnc1N(C)C)C3O)CO)Cc4ccc(OC)cc4 | | InChi: | InChI=1S/C22H30N7O8P/c1-28(2)19-17-20(24-10-23-19)29(11-25-17)22-18(31)16(15(9-30)37-22)26-21(32)14(27-38(33,34)35)8-12-4-6-13(36-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9H2,1-3H3,(H,26,32)(H3,27,33,34,35)/t14-,15+,16+,18+,22+/m0/s1 | | Definition date: | 2000-08-02 | | Last modified: | 2011-06-04 | | Identifier: | 3'-deoxy-N,N-dimethyl-3'-[(O-methyl-N-phosphono-L-tyrosyl)amino]adenosine |
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 | | ZST | | Name: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID | | Formula: | C19 H12 F3 N3 O3 S | | SMILES: | FC(F)(F)c1cc2nc(sc2cc1)CN3N=C(c4ccccc4C3=O)CC(=O)O | | InChi: | InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid |
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 | | PU1 | | Name: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE | | Formula: | C20 H21 Cl F N5 O3 | | SMILES: | Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(nc(F)nc2n3CCCC#C)N | | InChi: | InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26) | | Definition date: | 2004-03-02 | | Last modified: | 2011-06-04 | | Identifier: | 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine |
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 | | PU2 | | Name: | 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE | | Formula: | C14 H14 F N5 O2 | | SMILES: | Fc2nc1nc(nc1c(n2)N)Cc3cc(OC)ccc3OC | | InChi: | InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20) | | Definition date: | 2004-03-02 | | Last modified: | 2011-06-04 | | Identifier: | 8-(2,5-dimethoxybenzyl)-2-fluoro-7H-purin-6-amine |
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 | | ATY | | Name: | 3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE | | Formula: | C12 H18 N2 O12 P2 | | SMILES: | O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2OC(=O)C | | InChi: | InChI=1S/C12H18N2O12P2/c1-6-4-14(12(17)13-11(6)16)10-3-8(24-7(2)15)9(25-10)5-23-28(21,22)26-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 | | Definition date: | 2000-03-09 | | Last modified: | 2011-06-04 | | Identifier: | 3'-O-acetylthymidine 5'-(trihydrogen diphosphate) |
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 | | NDA | | Name: | 3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE | | Formula: | C21 H29 N7 O13 P2 | | SMILES: | NCc1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O | | InChi: | InChI=1S/C21H29N7O13P2/c22-4-10-2-1-3-27(5-10)20-16(31)14(29)11(39-20)6-37-42(33,34)41-43(35,36)38-7-12-15(30)17(32)21(40-12)28-9-26-13-18(23)24-8-25-19(13)28/h1-3,5,8-9,11-12,14-17,20-21,29-32H,4,6-7,22H2,(H3-,23,24,25,33,34,35,36)/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1 | | Definition date: | 2000-02-03 | | Last modified: | 2011-06-04 | | Identifier: | [(2R,3S,4R,5R)-5-[3-(aminomethyl)pyridin-1-ium-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate |
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 | | U | | Name: | URIDINE-5'-MONOPHOSPHATE | | Formula: | C9 H13 N2 O9 P | | SMILES: | O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O | | InChi: | InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5'-uridylic acid |
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 | | RUM | | Name: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile | | Formula: | C17 H18 Br N5 O | | SMILES: | N#Cc1ccccc1CN3C(=O)C(Br)=CN=C3N2CC(N)CCC2 | | InChi: | InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1 | | Definition date: | 2009-02-03 | | Last modified: | 2011-06-04 | | Identifier: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile |
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 | | Y8L | | Name: | 3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE | | Formula: | C19 H22 N6 O S | | SMILES: | O=C4SC(c3nc(/N=C2C=CC(N1CCNCC1)=CC2)ncc3)=C(N4C)C | | InChi: | InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3,5-8,20H,4,9-12H2,1-2H3/b22-14+ | | Definition date: | 2010-08-01 | | Last modified: | 2011-06-04 | | Identifier: | 3,4-dimethyl-5-(2-{[(1Z)-4-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene]amino}pyrimidin-4-yl)-1,3-thiazol-2(3H)-one |
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 | | PU5 | | Name: | 9-BUTYL-8-(3-METHOXYBENZYL)-9H-PURIN-6-AMINE | | Formula: | C17 H21 N5 O | | SMILES: | n1c(c2nc(n(c2nc1)CCCC)Cc3cccc(OC)c3)N | | InChi: | InChI=1S/C17H21N5O/c1-3-4-8-22-14(10-12-6-5-7-13(9-12)23-2)21-15-16(18)19-11-20-17(15)22/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20) | | Definition date: | 2004-03-02 | | Last modified: | 2011-06-04 | | Identifier: | 9-butyl-8-(3-methoxybenzyl)-9H-purin-6-amine |
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 | | XRG | | Name: | 1-methyl-3-(N-methylcarbamimidoyl)urea | | Formula: | C4 H10 N4 O | | SMILES: | O=C(NC)NC(=[N@H])NC | | InChi: | InChI=1S/C4H10N4O/c1-6-3(5)8-4(9)7-2/h1-2H3,(H4,5,6,7,8,9) | | Definition date: | 2008-03-11 | | Last modified: | 2011-06-04 | | Identifier: | 1-methyl-3-(N-methylcarbamimidoyl)urea |
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 | | RUP | | Name: | (R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-PHENYL)-N-PHENETHYL-PROPIONAMIDE | | Formula: | C29 H37 N5 O2 | | SMILES: | O=C(NCCc1ccccc1)C(NC(=O)NC23CC4CC(C2)CC(C3)C4)Cc5cc(C(=[N@H])N)ccc5 | | InChi: | InChI=1S/C29H37N5O2/c30-26(31)24-8-4-7-20(14-24)15-25(27(35)32-10-9-19-5-2-1-3-6-19)33-28(36)34-29-16-21-11-22(17-29)13-23(12-21)18-29/h1-8,14,21-23,25H,9-13,15-18H2,(H3,30,31)(H,32,35)(H2,33,34,36)/t21-,22+,23-,25-,29-/m1/s1 | | Definition date: | 2002-02-07 | | Last modified: | 2011-06-04 | | Identifier: | 3-carbamimidoyl-N-(2-phenylethyl)-Nalpha-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]-D-phenylalaninamide |
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 | | T2P | | Name: | 3-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE | | Formula: | C13 H21 N4 O11 P | | SMILES: | O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O)CO | | InChi: | InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1 | | Definition date: | 2004-06-18 | | Last modified: | 2011-06-04 | | Identifier: | 1-deoxy-1-{2,6,8-trioxo-7-[3-(phosphonooxy)propyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-xylitol |
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 | | R2C | | Name: | 5-METHOXY-2-[(4-PHENOXYPHENYL)AMINO]BENZOIC ACID | | Formula: | C20 H17 N O4 | | SMILES: | O=C(O)c3cc(OC)ccc3Nc2ccc(Oc1ccccc1)cc2 | | InChi: | InChI=1S/C20H17NO4/c1-24-17-11-12-19(18(13-17)20(22)23)21-14-7-9-16(10-8-14)25-15-5-3-2-4-6-15/h2-13,21H,1H3,(H,22,23) | | Definition date: | 2007-05-29 | | Last modified: | 2011-06-04 | | Identifier: | 5-methoxy-2-[(4-phenoxyphenyl)amino]benzoic acid |
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 | | XBK | | Name: | 4,5-DE-EPOXYPIMARICIN | | Formula: | C33 H47 N O12 | | SMILES: | O=C(O)C1C(O)CC3(O)OC1CC(OC2OC(C)C(O)C(N)C2O)C=CC=CC=CC=CCC(OC(=O)C=CC=CCC(O)C3)C | | InChi: | InChI=1S/C33H47NO12/c1-20-13-9-6-4-3-5-7-11-15-23(45-32-30(39)28(34)29(38)21(2)44-32)17-25-27(31(40)41)24(36)19-33(42,46-25)18-22(35)14-10-8-12-16-26(37)43-20/h3-12,15-16,20-25,27-30,32,35-36,38-39,42H,13-14,17-19,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,9-6+,10-8+,15-11+,16-12+/t20-,21-,22+,23+,24+,25+,27-,28+,29-,30+,32+,33-/m1/s1 | | Definition date: | 2010-04-12 | | Last modified: | 2011-06-04 | | Identifier: | (1R,3S,5E,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-5,7,13,15,17,19-hexaene-24-carboxylic acid |
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 | | JAR | | Name: | 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | | Formula: | C20 H25 N5 O | | SMILES: | O=C1NC(=Nc2c1cnn2C(C)C)C4C(C)CN(Cc3ccccc3)C4 | | InChi: | InChI=1S/C20H25N5O/c1-13(2)25-19-16(9-21-25)20(26)23-18(22-19)17-12-24(10-14(17)3)11-15-7-5-4-6-8-15/h4-9,13-14,17H,10-12H2,1-3H3,(H,22,23,26)/t14-,17-/m1/s1 | | Definition date: | 2009-09-16 | | Last modified: | 2011-06-04 | | Identifier: | 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(propan-2-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
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 | | C16 | | Name: | 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile | | Formula: | C16 H10 N2 O2 | | SMILES: | N#Cc1ccc(cc1)N3C(=O)c2cccc(c2C3=O)C | | InChi: | InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3 | | Definition date: | 2007-12-18 | | Last modified: | 2011-06-04 | | Identifier: | 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile |
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 | | P10 | | Name: | [1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENYL-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER | | Formula: | C27 H29 N3 O5 | | SMILES: | O=C(CO)C(NC(=O)C(NC(=O)OCc1cccnc1)Cc2ccccc2)CCc3ccccc3 | | InChi: | InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1 | | Definition date: | 2002-08-19 | | Last modified: | 2011-06-04 | | Identifier: | N-[(1S)-3-hydroxy-2-oxo-1-(2-phenylethyl)propyl]-Nalpha-[(pyridin-3-ylmethoxy)carbonyl]-L-phenylalaninamide |
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 | | NDF | | Name: | N-(CARBOXYCARBONYL)-D-PHENYLALANINE | | Formula: | C11 H11 N O5 | | SMILES: | O=C(O)C(=O)NC(C(=O)O)Cc1ccccc1 | | InChi: | InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1 | | Definition date: | 2004-12-26 | | Last modified: | 2011-06-04 | | Identifier: | N-(carboxycarbonyl)-D-phenylalanine |
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 | | PU9 | | Name: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE | | Formula: | C20 H22 Cl N5 O3 | | SMILES: | Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(ncnc2n3CCCC#C)N | | InChi: | InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24) | | Definition date: | 2004-03-02 | | Last modified: | 2011-06-04 | | Identifier: | 8-(2-chloro-3,4,5-trimethoxybenzyl)-9-pent-4-yn-1-yl-9H-purin-6-amine |
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 | | C17 | | Name: | 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE | | Formula: | C17 H11 Cl O4 | | SMILES: | Clc1cccc(c1)COc3ccc2c(OC(=O)C=C2C=O)c3 | | InChi: | InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2 | | Definition date: | 2007-07-13 | | Last modified: | 2011-06-04 | | Identifier: | 7-[(3-chlorobenzyl)oxy]-2-oxo-2H-chromene-4-carbaldehyde |
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