 | | KN2 | | Name: | 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL | | Formula: | C13 H10 N2 O3 | | SMILES: | n2c(c1ccc(O)cc1n2)c3ccc(O)cc3O | | InChi: | InChI=1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15) | | Definition date: | 2007-06-27 | | Last modified: | 2011-06-04 | | Identifier: | 4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol |
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 | | KN3 | | Name: | 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol | | Formula: | C19 H17 F3 N2 O2 | | SMILES: | FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C/C=C(/C)C | | InChi: | InChI=1S/C19H17F3N2O2/c1-11(2)8-9-24-18-14(4-3-5-15(18)19(20,21)22)17(23-24)13-7-6-12(25)10-16(13)26/h3-8,10,25-26H,9H2,1-2H3 | | Definition date: | 2010-09-09 | | Last modified: | 2011-06-04 | | Identifier: | 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol |
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 | | AAG | | Name: | N-ALPHA-L-ACETYL-ARGININE | | Formula: | C8 H16 N4 O3 | | SMILES: | O=C(NC(C(=O)O)CCCNC(=[N@H])N)C | | InChi: | InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1 | | Definition date: | 2000-01-21 | | Last modified: | 2011-06-04 | | Identifier: | N~2~-acetyl-L-arginine |
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 | | AAH | | Name: | 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID | | Formula: | C13 H19 N2 O7 P | | SMILES: | [O-][N+](=O)c1ccc(cc1)CN(CP(=O)(O)O)CCCCC(=O)O | | InChi: | InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5-[(4-nitrobenzyl)(phosphonomethyl)amino]pentanoic acid |
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 | | KNC | | Name: | KANAMYCIN C | | Formula: | C18 H36 N4 O11 | | SMILES: | O(C2C(O)C(OC1OC(CO)C(O)C(O)C1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO | | InChi: | InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 | | Definition date: | 2008-03-20 | | Last modified: | 2011-06-04 | | Identifier: | (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside |
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 | | AAM | | Name: | ALPHA-ADENOSINE MONOPHOSPHATE | | Formula: | C10 H14 N5 O7 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1ncnc(N)c12)C(O)C3O | | InChi: | InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1 | | Definition date: | 2001-07-03 | | Last modified: | 2011-06-04 | | Identifier: | 7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purin-6-amine |
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 | | AAP | | Name: | ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE | | Formula: | C17 H16 Cl2 N2 O2 | | SMILES: | Clc1cccc(Cl)c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N | | InChi: | InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)ethanamide |
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 | | AAQ | | Name: | 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C19 H21 N7 O | | SMILES: | O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCc4ccccc4 | | InChi: | InChI=1S/C19H21N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h2-6,9,22H,7-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27) | | Definition date: | 2009-02-27 | | Last modified: | 2011-06-04 | | Identifier: | 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | AAT | | Name: | S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE | | Formula: | C18 H29 N7 O3 S | | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS/C(=C/CN)CCCCCN)N | | InChi: | InChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/t12-,14-,15-,18-/m1/s1 | | Definition date: | 2001-08-10 | | Last modified: | 2011-06-04 | | Identifier: | 5'-S-[(1E)-6-amino-1-(2-aminoethylidene)hexyl]-5'-thioadenosine |
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 | | AAU | | Name: | (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE | | Formula: | C36 H39 N3 O8 | | SMILES: | O=C(N1N(C(=O)N(C(C(O)C1)Cc2ccccc2)Cc3ccc(O)c(OC)c3)Cc4ccc(O)c(OC)c4)CCc5ccc(O)cc5 | | InChi: | InChI=1S/C36H39N3O8/c1-46-33-19-26(10-15-30(33)41)21-37-29(18-25-6-4-3-5-7-25)32(43)23-38(35(44)17-12-24-8-13-28(40)14-9-24)39(36(37)45)22-27-11-16-31(42)34(20-27)47-2/h3-11,13-16,19-20,29,32,40-43H,12,17-18,21-23H2,1-2H3/t29-,32-/m1/s1 | | Definition date: | 2005-07-01 | | Last modified: | 2011-06-04 | | Identifier: | (5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one |
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 | | AAX | | Name: | N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE | | Formula: | C25 H24 N4 O4 S | | SMILES: | O=S(=O)(NCC1CC1)c2cc(c(OC)cc2)Nc3ncc(o3)c5cccc(c4cccnc4)c5 | | InChi: | InChI=1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29) | | Definition date: | 2004-12-09 | | Last modified: | 2011-06-04 | | Identifier: | N-(cyclopropylmethyl)-4-methoxy-3-{[5-(3-pyridin-3-ylphenyl)-1,3-oxazol-2-yl]amino}benzenesulfonamide |
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 | | AAZ | | Name: | N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE | | Formula: | C23 H21 N3 O4 S | | SMILES: | O=S(=O)(c1cc(c(OC)cc1)Nc2ncc(o2)c4cccc(c3ncccc3)c4)CC | | InChi: | InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26) | | Definition date: | 2004-12-09 | | Last modified: | 2011-06-04 | | Identifier: | N-[5-(ethylsulfonyl)-2-methoxyphenyl]-5-(3-pyridin-2-ylphenyl)-1,3-oxazol-2-amine |
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 | | AB2 | | Name: | [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE | | Formula: | C34 H41 N5 O7 S | | SMILES: | O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(n2nnc(c2)COC(=O)NC4c3ccccc3CC4O)Cc5ccccc5 | | InChi: | InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33+/m0/s1 | | Definition date: | 2005-06-08 | | Last modified: | 2011-06-04 | | Identifier: | {1-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-1H-1,2,3-triazol-4-yl}methyl [(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate |
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 | | AB3 | | Name: | 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL | | Formula: | C15 H17 N5 O | | SMILES: | n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)(C)C)N | | InChi: | InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18) | | Definition date: | 2004-07-22 | | Last modified: | 2011-06-04 | | Identifier: | 3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol |
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 | | AB4 | | Name: | 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENYL]BENZENESULFONAMIDE | | Formula: | C22 H15 Cl2 N O4 S | | SMILES: | O=S(=O)(c1cc(Cl)ccc1Cl)Nc4cc(c3c2ccccc2ccc3O)c(O)cc4 | | InChi: | InChI=1S/C22H15Cl2NO4S/c23-14-6-8-18(24)21(11-14)30(28,29)25-15-7-10-19(26)17(12-15)22-16-4-2-1-3-13(16)5-9-20(22)27/h1-12,25-27H | | Definition date: | 2005-08-11 | | Last modified: | 2011-06-04 | | Identifier: | 2,5-dichloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide |
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 | | AB6 | | Name: | (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE | | Formula: | C21 H44 N6 O9 | | SMILES: | O=C(NC2CC(N)C(OC1OC(C(O)C(O)C1N)CO)C(O)C2OCCNCCCN)C(O)CCN | | InChi: | InChI=1S/C21H44N6O9/c22-3-1-5-26-6-7-34-19-11(27-20(33)12(29)2-4-23)8-10(24)18(17(19)32)36-21-14(25)16(31)15(30)13(9-28)35-21/h10-19,21,26,28-32H,1-9,22-25H2,(H,27,33)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,21+/m0/s1 | | Definition date: | 2006-01-05 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-2-{2-[(3-aminopropyl)amino]ethoxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide |
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 | | AB9 | | Name: | (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTANAMIDE | | Formula: | C20 H43 N7 O8 | | SMILES: | O=C(NC2CC(N)C(OC1OC(C(O)C(O)C1N)CN)C(O)C2OCCNCCN)C(O)CCN | | InChi: | InChI=1S/C20H43N7O8/c21-2-1-11(28)19(32)27-10-7-9(24)17(16(31)18(10)33-6-5-26-4-3-22)35-20-13(25)15(30)14(29)12(8-23)34-20/h9-18,20,26,28-31H,1-8,21-25H2,(H,27,32)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,20+/m0/s1 | | Definition date: | 2006-01-05 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-2-{2-[(2-aminoethyl)amino]ethoxy}-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide |
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 | | ABC | | Name: | MODIFIED ACARBOSE HEXASACCHARIDE | | Formula: | C37 H63 N O26 | | SMILES: | O(C1C(O)C(O)C(O)OC1C)C6OC(C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)C(O)C6O)CO | | InChi: | InChI=1S/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/t8-,9-,10-,12+,13-,14-,15-,16-,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[4-O-(6-deoxy-alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranose |
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 | | ABJ | | Name: | 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL | | Formula: | C14 H15 N5 O | | SMILES: | n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)C)N | | InChi: | InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17) | | Definition date: | 2008-09-25 | | Last modified: | 2011-06-04 | | Identifier: | 3-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol |
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 | | ABO | | Name: | 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL | | Formula: | C21 H16 N4 O2 | | SMILES: | Oc5ccc(c1ccc2c(c1)nnc2c3nc4ccccc4n3)cc5OC | | InChi: | InChI=1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25) | | Definition date: | 2005-10-10 | | Last modified: | 2011-06-04 | | Identifier: | 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-2-methoxyphenol |
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 | | ABP | | Name: | 8-BROMOADENOSINE-5'-DIPHOSPHATE | | Formula: | C10 H14 Br N5 O10 P2 | | SMILES: | O=P(O)(O)OP(=O)(O)OCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C10H14BrN5O10P2/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 8-bromoadenosine 5'-(trihydrogen diphosphate) |
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 | | ABR | | Name: | (R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE | | Formula: | C18 H22 N5 O7 P | | SMILES: | O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NCC(O)c3ccccc3)CC4O | | InChi: | InChI=1S/C18H22N5O7P/c24-12-6-15(30-14(12)8-29-31(26,27)28)23-10-22-16-17(20-9-21-18(16)23)19-7-13(25)11-4-2-1-3-5-11/h1-5,9-10,12-15,24-25H,6-8H2,(H,19,20,21)(H2,26,27,28)/t12-,13-,14+,15+/m0/s1 | | Definition date: | 2001-10-12 | | Last modified: | 2011-06-04 | | Identifier: | 2'-deoxy-N-[(2R)-2-hydroxy-2-phenylethyl]adenosine 5'-(dihydrogen phosphate) |
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 | | 3JZ | | Name: | N-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phenyl}methanesulfonamide | | Formula: | C22 H21 F3 N6 O3 S | | SMILES: | O=S(=O)(N(c1ccccc1CNc2nc(ncc2C(F)(F)F)Nc3cc4c(cc3)NC(=O)C4)C)C | | InChi: | InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30) | | Definition date: | 2009-02-04 | | Last modified: | 2011-06-04 | | Identifier: | N-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phenyl}methanesulfonamide |
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 | | KOU | | Name: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine | | Formula: | C11 H15 N2 O8 P | | SMILES: | O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CO | | InChi: | InChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m0/s1 | | Definition date: | 2010-11-09 | | Last modified: | 2011-06-04 | | Identifier: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine |
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 | | 3KC | | Name: | 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol | | Formula: | C20 H12 Cl N3 O | | SMILES: | Clc5cc(O)ccc5C1=Nc4c(c2c3c1cnc3ncc2)cccc4 | | InChi: | InChI=1S/C20H12ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,25H,(H,22,23) | | Definition date: | 2009-10-22 | | Last modified: | 2011-06-04 | | Identifier: | 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol |
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