 | | MIB | | Name: | (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE | | Formula: | C13 H13 N O | | SMILES: | O=C(C=Cc2c1ccccc1n(c2)C)C | | InChi: | InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+ | | Definition date: | 2005-06-01 | | Last modified: | 2011-06-04 | | Identifier: | (3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one |
|
 | | MMM | | Name: | (S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYMETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC ACID | | Formula: | C12 H17 N2 O8 P | | SMILES: | O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)(C)CO | | InChi: | InChI=1S/C12H17N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)(H2,19,20,21)/b14-4+/t12-/m0/s1 | | Definition date: | 2007-07-25 | | Last modified: | 2011-06-04 | | Identifier: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-2-methyl-L-serine |
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 | | 7DA | | Name: | 7-DEAZA-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE | | Formula: | C11 H15 N4 O6 P | | SMILES: | O=P(O)(O)OCC3OC(n2ccc1c(ncnc12)N)CC3O | | InChi: | InChI=1S/C11H15N4O6P/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(16)8(21-9)4-20-22(17,18)19/h1-2,5,7-9,16H,3-4H2,(H2,12,13,14)(H2,17,18,19)/t7-,8+,9+/m0/s1 | | Definition date: | 2004-08-08 | | Last modified: | 2011-06-04 | | Identifier: | 7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
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 | | 7DG | | Name: | 7-DEAZAGUANINE | | Formula: | C6 H6 N4 O | | SMILES: | O=C2C1=C(N=CC1)N=C(N2)N | | InChi: | InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11) | | Definition date: | 2001-05-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-amino-3,5-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
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 | | MO8 | | Name: | 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine | | Formula: | C8 H11 N3 S | | SMILES: | n1c(c2c(nc1N)CCSC2)C | | InChi: | InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11) | | Definition date: | 2009-01-13 | | Last modified: | 2011-06-04 | | Identifier: | 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine |
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 | | MOB | | Name: | 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID | | Formula: | C15 H14 N2 O5 | | SMILES: | O=C(O)c2ccccc2/N=N/c1cc(OC)c(O)c(OC)c1 | | InChi: | InChI=1S/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+ | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]benzoic acid |
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 | | MOT | | Name: | N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE | | Formula: | C20 H22 N6 O6 | | SMILES: | O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2c3c(nc(nc3oc2)N)N)CCC(=O)O | | InChi: | InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-[(4-{[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid |
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 | | 7HP | | Name: | 7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE | | Formula: | C5 H4 N4 O | | SMILES: | n1c(O)c2c(nc1)cnn2 | | InChi: | InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10) | | Definition date: | 1999-12-15 | | Last modified: | 2011-06-04 | | Identifier: | 1H-pyrazolo[4,3-d]pyrimidin-7-ol |
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 | | MT5 | | Name: | N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIMIDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM | | Formula: | C15 H30 N3 O4 | | SMILES: | OC2C1N(C(/NC1)=[NH+]CCCCCCCC)C(O)C(O)C2O | | InChi: | InChI=1S/C15H29N3O4/c1-2-3-4-5-6-7-8-16-15-17-9-10-11(19)12(20)13(21)14(22)18(10)15/h10-14,19-22H,2-9H2,1H3,(H,16,17)/p+1/t10-,11-,12+,13-,14-/m1/s1 | | Definition date: | 2009-03-23 | | Last modified: | 2011-06-04 | | Identifier: | N-[(3E,5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxyhexahydroimidazo[1,5-a]pyridin-3(2H)-ylidene]octan-1-aminium |
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 | | MTB | | Name: | 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID | | Formula: | C17 H18 N2 O3 | | SMILES: | O=C(O)c2ccccc2/N=N/c1ccc(O)c(c1)C(C)(C)C | | InChi: | InChI=1S/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+ | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(E)-(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzoic acid |
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 | | MXA | | Name: | 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE | | Formula: | C17 H19 N5 O2 | | SMILES: | n1cc(c(c2c1nc(nc2N)N)C)Cc3cc(OC)ccc3OC | | InChi: | InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 6-(2,5-dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine |
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 | | 9OH | | Name: | (TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID | | Formula: | C18 H32 O4 | | SMILES: | O=C(O)CCCCCCCC(O)/C=C/C1OC1CCCCC | | InChi: | InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16+,17+/m0/s1 | | Definition date: | 2001-05-07 | | Last modified: | 2011-06-04 | | Identifier: | (9S,10E)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-10-enoic acid |
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 | | 610 | | Name: | N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | | Formula: | C19 H18 N6 O8 | | SMILES: | [O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C4OC(n3cnc2cncnc23)C(O)C4O | | InChi: | InChI=1S/C19H18N6O8/c26-12-5-9(25(31)32)4-10(14(12)27)18(30)21-3-1-2-13-15(28)16(29)19(33-13)24-8-23-11-6-20-7-22-17(11)24/h1-2,4-8,13,15-16,19,26-29H,3H2,(H,21,30)/b2-1+/t13-,15-,16-,19-/m1/s1 | | Definition date: | 2010-08-24 | | Last modified: | 2011-06-04 | | Identifier: | 9-{(5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-beta-D-ribo-hept-5-enofuranosyl}-9H-purine |
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 | | 611 | | Name: | N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | | Formula: | C19 H19 N3 O8 S | | SMILES: | [O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C3OC(Sc2ccncc2)C(O)C3O | | InChi: | InChI=1S/C19H19N3O8S/c23-13-9-10(22(28)29)8-12(15(13)24)18(27)21-5-1-2-14-16(25)17(26)19(30-14)31-11-3-6-20-7-4-11/h1-4,6-9,14,16-17,19,23-26H,5H2,(H,21,27)/b2-1+/t14-,16-,17-,19+/m1/s1 | | Definition date: | 2010-08-24 | | Last modified: | 2011-06-04 | | Identifier: | pyridin-4-yl (5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-1-thio-beta-D-ribo-hept-5-enofuranoside |
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 | | 616 | | Name: | N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE | | Formula: | C19 H33 N3 O4 S | | SMILES: | O=S(=O)(NC2CCN(C(=O)/C=C/CN1CCCCC1)C2C(C=O)C(C)C)C | | InChi: | InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1 | | Definition date: | 2001-01-10 | | Last modified: | 2011-06-04 | | Identifier: | N-{(2S,3R)-2-[(1S)-1-formyl-2-methylpropyl]-1-[(2E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl}methanesulfonamide |
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 | | 619 | | Name: | N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide | | Formula: | C27 H27 F N6 O6 | | SMILES: | Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCC)C(O)C5O | | InChi: | InChI=1S/C27H27FN6O6/c1-2-29-24-20-25(32-12-31-24)34(13-33-20)27-23(38)22(37)19(40-27)4-3-9-30-26(39)17-10-15(11-18(35)21(17)36)14-5-7-16(28)8-6-14/h3-8,10-13,19,22-23,27,35-38H,2,9H2,1H3,(H,30,39)(H,29,31,32)/b4-3+/t19-,22-,23-,27-/m1/s1 | | Definition date: | 2009-06-22 | | Last modified: | 2011-06-04 | | Identifier: | N-ethyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine |
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 | | 637 | | Name: | N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide | | Formula: | C26 H24 F N5 O6 | | SMILES: | Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)C)C(O)C5O | | InChi: | InChI=1S/C26H24FN5O6/c1-13-20-24(30-11-29-13)32(12-31-20)26-23(36)22(35)19(38-26)3-2-8-28-25(37)17-9-15(10-18(33)21(17)34)14-4-6-16(27)7-5-14/h2-7,9-12,19,22-23,26,33-36H,8H2,1H3,(H,28,37)/b3-2+/t19-,22-,23-,26-/m1/s1 | | Definition date: | 2010-07-23 | | Last modified: | 2011-06-04 | | Identifier: | 6-methyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purine |
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 | | CIN | | Name: | 4-CARBOXYCINNAMIC ACID | | Formula: | C10 H8 O4 | | SMILES: | O=C(O)c1ccc(C=CC(=O)O)cc1 | | InChi: | InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+ | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(E)-2-carboxyethenyl]benzoic acid |
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 | | CL4 | | Name: | N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE | | Formula: | C19 H19 N7 O8 | | SMILES: | [O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C4OC(n3cnc2c(ncnc23)N)C(O)C4O | | InChi: | InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1 | | Definition date: | 2001-09-06 | | Last modified: | 2011-06-04 | | Identifier: | 9-[(5E)-5,6,7-trideoxy-7-{[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine |
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 | | CNE | | Name: | (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID | | Formula: | C31 H36 Cl F N2 O8 S | | SMILES: | Clc1cccc(F)c1CSCC(=O)C(NC(=O)C(NC(=O)Cc2cc(C=CC(=O)OC)ccc2OCC)C(C)C)CC(=O)O | | InChi: | InChI=1S/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/m0/s1 | | Definition date: | 2003-11-24 | | Last modified: | 2011-06-04 | | Identifier: | (3S)-5-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-{[N-({2-ethoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}acetyl)-L-valyl]amino}-4-oxopentanoic acid |
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 | | CO4 | | Name: | 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE | | Formula: | C19 H24 N6 O3 | | SMILES: | n1cc(c(c2c1nc(nc2N)N)C)CN(c3cc(OC)c(OC)c(OC)c3)C | | InChi: | InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24) | | Definition date: | 2003-05-21 | | Last modified: | 2011-06-04 | | Identifier: | 5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine |
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 | | CO7 | | Name: | S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl}(2E)-but-2-enethioate | | Formula: | C25 H40 N7 O17 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O)/C=C/C | | InChi: | InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-18(35)19(48-50(38,39)40)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/s1 | | Definition date: | 2007-11-08 | | Last modified: | 2011-06-04 | | Identifier: | S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-but-2-enethioate (non-preferred name) |
|
 | | COQ | | Name: | 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE | | Formula: | C17 H20 N6 O2 | | SMILES: | n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)cc(OC)c3)C | | InChi: | InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22) | | Definition date: | 2002-07-25 | | Last modified: | 2011-06-04 | | Identifier: | N~6~-(3,5-dimethoxybenzyl)-N~6~-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine |
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 | | CPW | | Name: | (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID | | Formula: | C10 H13 N3 O4 | | SMILES: | O=C(O)C(N)CN1C2=C(C(=O)NC1=O)CCC2 | | InChi: | InChI=1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1 | | Definition date: | 2004-04-23 | | Last modified: | 2011-06-04 | | Identifier: | 3-(2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanine |
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 | | 580 | | Name: | 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE | | Formula: | C18 H16 F N3 | | SMILES: | Fc4ccc(c1c(nn2c1CCC2)c3nc(ccc3)C)cc4 | | InChi: | InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3 | | Definition date: | 2004-01-20 | | Last modified: | 2011-06-04 | | Identifier: | 3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole |
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