 | | 01A | | Name: | 4-Chlorophenacyl-coenzyme A | | Formula: | C29 H41 Cl N7 O17 P3 S | | SMILES: | Clc1ccc(cc1)C(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O | | InChi: | InChI=1S/C29H41ClN7O17P3S/c1-29(2,24(41)27(42)33-8-7-20(39)32-9-10-58-12-18(38)16-3-5-17(30)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,19,22-24,28,40-41H,7-13H2,1-2H3,(H,32,39)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1 | | Definition date: | 2008-04-28 | | Last modified: | 2011-06-04 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-({3-[(2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
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 | | 05S | | Name: | (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide | | Formula: | C24 H32 N4 O2 | | SMILES: | O=C(N)c1ccc4cc1NC(C)CNCCCc3c(c2C(=O)CC(Cc2n34)(C)C)C | | InChi: | InChI=1S/C24H32N4O2/c1-14-13-26-9-5-6-19-15(2)22-20(11-24(3,4)12-21(22)29)28(19)16-7-8-17(23(25)30)18(10-16)27-14/h7-8,10,14,26-27H,5-6,9,11-13H2,1-4H3,(H2,25,30)/t14-/m0/s1 | | Definition date: | 2011-02-24 | | Last modified: | 2011-06-04 | | Identifier: | (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide |
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 | | 06H | | Name: | (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide | | Formula: | C25 H32 N4 O3 | | SMILES: | C[CH]1Nc2cc(ccc2C(N)=O)n3c(CCCN(C)C1=O)c(C)c4C(=O)CC(C)(C)Cc34 | | InChi: | InChI=1S/C25H32N4O3/c1-14-19-7-6-10-28(5)24(32)15(2)27-18-11-16(8-9-17(18)23(26)31)29(19)20-12-25(3,4)13-21(30)22(14)20/h8-9,11,15,27H,6-7,10,12-13H2,1-5H3,(H2,26,31)/t15-/m0/s1 | | Definition date: | 2011-04-01 | | Last modified: | 2011-06-04 |
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 | | 06J | | Name: | (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide | | Formula: | C26 H34 N4 O2 | | SMILES: | Cc1c2CCCN3CCC[CH]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O)c15 | | InChi: | InChI=1S/C26H34N4O2/c1-16-21-7-5-11-29-10-4-6-18(29)15-28-20-12-17(8-9-19(20)25(27)32)30(21)22-13-26(2,3)14-23(31)24(16)22/h8-9,12,18,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)/t18-/m1/s1 | | Definition date: | 2011-04-01 | | Last modified: | 2011-06-04 |
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 | | N5C | | Name: | 5-nitrocytidine 5'-(tetrahydrogen triphosphate) | | Formula: | C9 H15 N4 O16 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C([N+]([O-])=O)=C1)C(O)C2O | | InChi: | InChI=1S/C9H15N4O16P3/c10-7-3(13(17)18)1-12(9(16)11-7)8-6(15)5(14)4(27-8)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-6,8,14-15H,2H2,(H,22,23)(H,24,25)(H2,10,11,16)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1 | | Definition date: | 2007-12-28 | | Last modified: | 2011-06-04 | | Identifier: | 5-nitrocytidine 5'-(tetrahydrogen triphosphate) |
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 | | N5M | | Name: | 5-nitrocytidine 5'-(dihydrogen phosphate) | | Formula: | C9 H13 N4 O10 P | | SMILES: | [O-][N+](=O)C=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O)N | | InChi: | InChI=1S/C9H13N4O10P/c10-7-3(13(17)18)1-12(9(16)11-7)8-6(15)5(14)4(23-8)2-22-24(19,20)21/h1,4-6,8,14-15H,2H2,(H2,10,11,16)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1 | | Definition date: | 2007-12-28 | | Last modified: | 2011-06-04 | | Identifier: | 5-nitrocytidine 5'-(dihydrogen phosphate) |
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 | | 0CE | | Name: | 2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran-2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one | | Formula: | C28 H28 N4 O2 | | SMILES: | CC(C)n1c2ccc(cc2c3c4C=NC(=O)c4c5c(CCc6nn(C)cc56)c13)[CH]7CCCCO7 | | InChi: | InChI=1S/C28H28N4O2/c1-15(2)32-22-10-7-16(23-6-4-5-11-34-23)12-18(22)25-19-13-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)14-31(3)30-21/h7,10,12-15,23H,4-6,8-9,11H2,1-3H3/t23-/m0/s1 | | Definition date: | 2010-01-13 | | Last modified: | 2011-06-04 |
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 | | N8M | | Name: | 5'-deoxy-5'-(dimethylamino)-8-methyladenosine | | Formula: | C13 H20 N6 O3 | | SMILES: | n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(C)C)N | | InChi: | InChI=1S/C13H20N6O3/c1-6-17-8-11(14)15-5-16-12(8)19(6)13-10(21)9(20)7(22-13)4-18(2)3/h5,7,9-10,13,20-21H,4H2,1-3H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 | | Definition date: | 2009-04-15 | | Last modified: | 2011-06-04 | | Identifier: | 5'-deoxy-5'-(dimethylamino)-8-methyladenosine |
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 | | NCS | | Name: | SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]] | | Formula: | C35 H36 N O12 | | SMILES: | O=C1OCC(O1)C3(O)c2cc7c(cc2C=C3)C(OC4OC(C(O)C(O)C4[NH2+]C)C)C8OC(=O)C6(c5cc(OC)cc(c5C=CC6=O)C)C78 | | InChi: | InChI=1S/C35H35NO12/c1-14-9-17(43-4)11-22-18(14)5-6-23(37)35(22)25-19-12-21-16(7-8-34(21,42)24-13-44-33(41)46-24)10-20(19)29(30(25)48-32(35)40)47-31-26(36-3)28(39)27(38)15(2)45-31/h5-12,15,24-31,36,38-39,42H,13H2,1-4H3/p+1/t15-,24-,25-,26-,27+,28-,29-,30-,31-,34-,35+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (3S,3aS,5R,9R,9aR)-5-hydroxy-7'-methoxy-5'-methyl-2,2'-dioxo-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-3a,5,9,9a-tetrahydro-2'H-spiro[s-indaceno[2,1-b]furan-3,1'-naphthalen]-9-yl 2,6-dideoxy-2-(methylammonio)-alpha-D-galactopyranoside |
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 | | NDR | | Name: | (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one | | Formula: | C20 H26 O2 | | SMILES: | C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C | | InChi: | InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 | | Definition date: | 2004-03-24 | | Last modified: | 2011-06-04 | | Identifier: | (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one |
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 | | NHV | | Name: | (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium | | Formula: | C15 H20 N3 O4 | | SMILES: | OCC2[n+]1cc(nc1C(O)C(O)C2O)CNc3ccccc3 | | InChi: | InChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/p+1/t11-,12-,13+,14+/m1/s1 | | Definition date: | 2008-02-20 | | Last modified: | 2011-06-04 | | Identifier: | (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium |
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 | | NIF | | Name: | 2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one | | Formula: | C11 H15 N5 O S | | SMILES: | O=C1C=C(N=C2SC(=NN12)CC)N3CCNCC3 | | InChi: | InChI=1S/C11H15N5OS/c1-2-9-14-16-10(17)7-8(13-11(16)18-9)15-5-3-12-4-6-15/h7,12H,2-6H2,1H3 | | Definition date: | 2010-06-17 | | Last modified: | 2011-06-04 | | Identifier: | 2-ethyl-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one |
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 | | 7MC | | Name: | 5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopropoxy)phosphoryl]adenosine | | Formula: | C19 H29 N8 O10 P | | SMILES: | O=C(O)CC(NC(=O)C)C(=O)NP(=O)(OCCCN)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C19H29N8O10P/c1-9(28)25-10(5-12(29)30)18(33)26-38(34,35-4-2-3-20)36-6-11-14(31)15(32)19(37-11)27-8-24-13-16(21)22-7-23-17(13)27/h7-8,10-11,14-15,19,31-32H,2-6,20H2,1H3,(H,25,28)(H,29,30)(H2,21,22,23)(H,26,33,34)/t10-,11+,14+,15+,19+,38+/m0/s1 | | Definition date: | 2011-04-18 | | Last modified: | 2011-06-04 | | Identifier: | 5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopropoxy)phosphoryl]adenosine |
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 | | NK1 | | Name: | (1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRIOL | | Formula: | C8 H15 O3 S | | SMILES: | OC1CCC[S+]2C1C(O)C(O)C2 | | InChi: | InChI=1S/C8H15O3S/c9-5-2-1-3-12-4-6(10)7(11)8(5)12/h5-11H,1-4H2/q+1/t5-,6+,7+,8-,12+/m0/s1 | | Definition date: | 2007-03-08 | | Last modified: | 2011-06-04 | | Identifier: | (1R,2S,8S,8aS)-1,2,8-trihydroxyoctahydrothieno[1,2-a]thiopyranium (non-preferred name) |
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 | | NK2 | | Name: | (1R,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-7,8-DIOL | | Formula: | C8 H15 O2 S | | SMILES: | OC2C1[S+](CCCC1)CC2O | | InChi: | InChI=1S/C8H15O2S/c9-6-5-11-4-2-1-3-7(11)8(6)10/h6-10H,1-5H2/q+1/t6-,7+,8-,11-/m1/s1 | | Definition date: | 2007-03-09 | | Last modified: | 2011-06-04 | | Identifier: | (1R,2S,8aS)-1,2-dihydroxyoctahydrothieno[1,2-a]thiopyranium (non-preferred name) |
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 | | NNN | | Name: | (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol | | Formula: | C19 H26 N6 O | | SMILES: | n2c1c(cnn1c(nc2NC(CC)CO)NCc3ccccc3)C(C)C | | InChi: | InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 | | Definition date: | 2008-07-09 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol |
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 | | 5CF | | Name: | 5-fluorocytidine 5'-(dihydrogen phosphate) | | Formula: | C9 H13 F N3 O8 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(F)=C1)C(O)C2O | | InChi: | InChI=1S/C9H13FN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1 | | Definition date: | 2009-10-05 | | Last modified: | 2011-06-04 | | Identifier: | 5-fluorocytidine 5'-(dihydrogen phosphate) |
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 | | NRM | | Name: | N-(3-methylisothiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine | | Formula: | C13 H11 N7 S | | SMILES: | n4c(Nc1snc(c1)C)c3ncc(c2cnnc2)n3cc4 | | InChi: | InChI=1S/C13H11N7S/c1-8-4-11(21-19-8)18-12-13-15-7-10(9-5-16-17-6-9)20(13)3-2-14-12/h2-7H,1H3,(H,14,18)(H,16,17) | | Definition date: | 2010-07-06 | | Last modified: | 2011-06-04 | | Identifier: | N-(3-methyl-1,2-thiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine |
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 | | NS9 | | Name: | (2S,3S)-3-{[7-(benzylamino)-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol | | Formula: | C20 H27 N5 O3 | | SMILES: | n2c(cc(NCc1ccccc1)n3ncc(c23)C(C)C)NC(C(O)CO)CO | | InChi: | InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1 | | Definition date: | 2010-07-12 | | Last modified: | 2011-06-04 | | Identifier: | (2S,3S)-3-{[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol |
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 | | NTH | | Name: | SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER | | Formula: | C22 H30 O5 | | SMILES: | O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4 | | InChi: | InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4-oxo-4-{[(9beta,10alpha,13alpha,14beta,17alpha)-3-oxoestr-4-en-17-yl]oxy}butanoic acid |
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 | | NTZ | | Name: | NOJIRIMYCINE TETRAZOLE | | Formula: | C6 H10 N4 O4 | | SMILES: | n1nnn2c1C(O)C(O)C(O)C2CO | | InChi: | InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3-,4+,5-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (5R,6R,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol |
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 | | 5LK | | Name: | 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol | | Formula: | C23 H26 N6 O | | SMILES: | N2=CC(c1ccc(O)cc1)C(N)n3ncc(c23)c5cccc(N4CCN(C)CC4)c5 | | InChi: | InChI=1S/C23H26N6O/c1-27-9-11-28(12-10-27)18-4-2-3-17(13-18)21-15-26-29-22(24)20(14-25-23(21)29)16-5-7-19(30)8-6-16/h2-8,13-15,20,22,30H,9-12,24H2,1H3/t20-,22+/m0/s1 | | Definition date: | 2010-05-03 | | Last modified: | 2011-06-04 | | Identifier: | 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol |
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 | | 829 | | Name: | 5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine | | Formula: | C15 H17 N5 O5 | | SMILES: | O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)c3ccncc3 | | InChi: | InChI=1S/C15H17N5O5/c16-10-3-6-20(15(24)19-10)14-12(22)11(21)9(25-14)7-18-13(23)8-1-4-17-5-2-8/h1-6,9,11-12,14,21-22H,7H2,(H,18,23)(H2,16,19,24)/t9-,11-,12-,14-/m1/s1 | | Definition date: | 2009-10-28 | | Last modified: | 2011-06-04 | | Identifier: | 5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine |
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 | | 831 | | Name: | N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide | | Formula: | C29 H24 F3 N5 O | | SMILES: | FC(F)(F)c1cccc(c1)C(=O)Nc5cccc(c2ccnc3c(cnn23)c4ccc(cc4)CN(C)C)c5 | | InChi: | InChI=1S/C29H24F3N5O/c1-36(2)18-19-9-11-20(12-10-19)25-17-34-37-26(13-14-33-27(25)37)21-5-4-8-24(16-21)35-28(38)22-6-3-7-23(15-22)29(30,31)32/h3-17H,18H2,1-2H3,(H,35,38) | | Definition date: | 2009-08-04 | | Last modified: | 2011-06-04 | | Identifier: | N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide |
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 | | 8AN | | Name: | 3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate) | | Formula: | C10 H15 N6 O6 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3N | | InChi: | InChI=1S/C10H15N6O6P/c11-5-4(1-21-23(18,19)20)22-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1 | | Definition date: | 2008-03-27 | | Last modified: | 2011-06-04 | | Identifier: | 3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate) |
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