 | | J2I | | Name: | 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone | | Formula: | C23 H24 F2 N8 O2 | | SMILES: | Fc1cc(OC)cc(F)c1CC(=O)N5CCN(c3nc(Nc2cc(nn2)C)c4cccn4n3)CC5 | | InChi: | InChI=1S/C23H24F2N8O2/c1-14-10-20(29-28-14)26-22-19-4-3-5-33(19)30-23(27-22)32-8-6-31(7-9-32)21(34)13-16-17(24)11-15(35-2)12-18(16)25/h3-5,10-12H,6-9,13H2,1-2H3,(H2,26,27,28,29,30) | | Definition date: | 2011-01-04 | | Last modified: | 2011-06-04 | | Identifier: | 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone |
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 | | J30 | | Name: | 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol | | Formula: | C19 H24 N2 O S | | SMILES: | O=C(N3CCN(Cc1cccc2c1cccc2)CC3)CCCS | | InChi: | InChI=1S/C19H24N2OS/c22-19(9-4-14-23)21-12-10-20(11-13-21)15-17-7-3-6-16-5-1-2-8-18(16)17/h1-3,5-8,23H,4,9-15H2 | | Definition date: | 2010-09-14 | | Last modified: | 2011-06-04 | | Identifier: | 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-sulfanylbutan-1-one |
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 | | J45 | | Name: | 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide | | Formula: | C10 H8 Cl N5 O4 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)Nc2ncnc(Cl)c2[N+]([O-])=O | | InChi: | InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15) | | Definition date: | 2010-03-29 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide |
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 | | IOX | | Name: | phenylmethanesulfonic acid | | Formula: | C7 H8 O3 S | | SMILES: | O=S(=O)(O)Cc1ccccc1 | | InChi: | InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10) | | Definition date: | 2009-08-24 | | Last modified: | 2010-06-23 | | Identifier: | phenylmethanesulfonic acid |
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 | | DRT | | Name: | 2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE | | Formula: | C10 H15 N2 O8 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O | | InChi: | InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1 | | Definition date: | 2000-09-27 | | Last modified: | 2010-03-30 | | Identifier: | 1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione |
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 | | HDP | | Name: | [(1S,6S)-6-HYDROXY-4-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE | | Formula: | C12 H17 N2 O7 P | | SMILES: | O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)C)CC2O | | InChi: | InChI=1S/C12H17N2O7P/c1-7-5-14(12(17)13-11(7)16)9-3-2-8(10(15)4-9)6-21-22(18,19)20/h2-3,5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9-,10+/m1/s1 | | Definition date: | 2004-07-22 | | Last modified: | 2010-03-30 | | Identifier: | [(1R,4S,6S)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate |
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 | | 6MC | | Name: | CIS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE | | Formula: | C11 H16 N5 O6 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NC)CC3O | | InChi: | InChI=1S/C11H16N5O6P/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,17H,2-3H2,1H3,(H,12,13,14)(H2,18,19,20)/t6-,7+,8+/m0/s1 | | Definition date: | 2003-03-19 | | Last modified: | 2010-03-29 | | Identifier: | 2'-deoxy-N-methyladenosine 5'-(dihydrogen phosphate) |
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 | | PG7 | | Name: | ((2R,3R,5R)-5-(2-AMINO-6-HYDROXY-9H-PURIN-9-YL)-3-HYDROXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE | | Formula: | C10 H14 N5 O7 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1O)N)CC3O | | InChi: | InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 | | Definition date: | 2005-07-11 | | Last modified: | 2010-03-18 | | Identifier: | 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol |
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 | | INT | | Name: | [[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-1-HYDROXYPROP-2-YL]-AMINE | | Formula: | C25 H33 N3 O5 | | SMILES: | O=C(NC(Cc1ccccc1)CO)C(NC(=O)C(NC(=O)OCc2ccccc2)C)C(C)C | | InChi: | InChI=1/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1/f/h26-28H | | Synonyms: | TL-3-093 | | Definition date: | 1999-07-08 | | Last modified: | 2009-12-09 | | Identifier: | N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1S)-1-benzyl-2-hydroxyethyl]-L-valinamide |
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 | | 6MT | | Name: | TRANS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE | | Formula: | C11 H16 N5 O6 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NC)CC3O | | InChi: | InChI=1/C11H16N5O6P/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,17H,2-3H2,1H3,(H,12,13,14)(H2,18,19,20)/t6-,7+,8+/m0/s1/f/h12,18-19H | | Definition date: | 2003-03-19 | | Last modified: | 2009-10-20 | | Identifier: | 2'-deoxy-N-methyladenosine 5'-(dihydrogen phosphate) |
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 | | I5C | | Name: | 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE | | Formula: | C9 H13 I N3 O7 P | | SMILES: | IC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N | | InChi: | InChI=1/C9H13IN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1/f/h16-17H,11H2 | | Definition date: | 2003-07-16 | | Last modified: | 2009-10-06 | | Identifier: | 2'-deoxy-5-iodocytidine 5'-(dihydrogen phosphate) |
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 | | 6CT | | Name: | PHOSPHORIC ACID MONO-[5-HYDROXYMETHYL-2-METHYL-3-THYMINYL-CYCLOPENTYLMETHYL]ESTER GROUP | | Formula: | C12 H19 N2 O7 P | | SMILES: | O=P(O)(O)OCC2C(C(N1C=C(C(=O)NC1=O)C)CC2O)C | | InChi: | InChI=1/C12H19N2O7P/c1-6-4-14(12(17)13-11(6)16)9-3-10(15)8(7(9)2)5-21-22(18,19)20/h4,7-10,15H,3,5H2,1-2H3,(H,13,16,17)(H2,18,19,20)/t7-,8-,9-,10-/m0/s1/f/h13,18-19H | | Definition date: | 1999-07-08 | | Last modified: | 2009-09-15 | | Identifier: | [(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]methyl dihydrogen phosphate |
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 | | HSU | | Name: | beta-D-ribofuranose | | Formula: | C5 H10 O5 | | SMILES: | OC1C(OC(O)C1O)CO | | InChi: | InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 | | Definition date: | 2009-01-16 | | Last modified: | 2009-09-15 | | Identifier: | beta-D-ribofuranose |
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 | | HSZ | | Name: | beta-D-xylopyranose | | Formula: | C5 H10 O5 | | SMILES: | OC1C(O)COC(O)C1O | | InChi: | InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 | | Definition date: | 2009-01-16 | | Last modified: | 2009-09-15 | | Identifier: | beta-D-xylopyranose |
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 | | 0AL | | Name: | 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose | | Formula: | C7 H15 O10 P | | SMILES: | O=P(O)(O)OC1C(OC(O)C(O)C1O)C(O)CO | | InChi: | InChI=1/C7H15O10P/c8-1-2(9)5-6(17-18(13,14)15)3(10)4(11)7(12)16-5/h2-12H,1H2,(H2,13,14,15)/t2-,3-,4+,5-,6+,7-/m1/s1/f/h13-14H | | Definition date: | 2007-11-11 | | Last modified: | 2009-09-10 | | Identifier: | 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose |
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 | | B1P | | Name: | 2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSE | | Formula: | C5 H11 O7 P | | SMILES: | O=P(OCC1OC(O)CC1O)(O)O | | InChi: | InChI=1/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/f/h8-9H | | Synonyms: | ABASIC DEOXYRIBOSE | | Definition date: | 2006-08-03 | | Last modified: | 2009-09-10 | | Identifier: | 2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranose |
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 | | A35 | | Name: | 2-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE | | Formula: | C11 H17 N6 O6 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c(nc(nc12)NC)N)CC3O | | InChi: | InChI=1/C11H17N6O6P/c1-13-11-15-9(12)8-10(16-11)17(4-14-8)7-2-5(18)6(23-7)3-22-24(19,20)21/h4-7,18H,2-3H2,1H3,(H2,19,20,21)(H3,12,13,15,16)/t5-,6+,7+/m0/s1/f/h13,19-20H,12H2 | | Definition date: | 1992-04-15 | | Last modified: | 2009-09-09 | | Identifier: | 2'-deoxy-2-(methylamino)adenosine 5'-(dihydrogen phosphate) |
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 | | QEH | | Name: | (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE | | Formula: | C26 H55 N O7 P | | SMILES: | O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCCCC | | InChi: | InChI=1/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/p+1/t25-/m1/s1/fC26H55NO7P/h30H/q+1 | | Synonyms: | L-ALPHA LYSOPHOSPHATIDYLCHOLINE,STEAROYL | | Definition date: | 2007-10-30 | | Last modified: | 2009-09-09 | | Identifier: | (4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide |
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 | | CQR | | Name: | [(4Z)-2-(AMINOMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID | | Formula: | C13 H13 N3 O4 | | SMILES: | O=C1C(N=C(N1CC(=O)O)CN)=Cc2ccc(O)cc2 | | InChi: | InChI=1/C13H13N3O4/c14-6-11-15-10(13(20)16(11)7-12(18)19)5-8-1-3-9(17)4-2-8/h1-5,17H,6-7,14H2,(H,18,19)/b10-5-/f/h18H | | Synonyms: | CHROMOPHORE (GLY-TYR-GLY) | | Definition date: | 2006-03-08 | | Last modified: | 2009-09-09 | | Identifier: | {(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
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 | | 0SP | | Name: | 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate) | | Formula: | C16 H26 N5 O6 P S2 | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCCSSCCC)CC3O | | InChi: | InChI=1/C16H26N5O6PS2/c1-2-5-29-30-6-3-4-17-15-14-16(19-9-18-15)21(10-20-14)13-7-11(22)12(27-13)8-26-28(23,24)25/h9-13,22H,2-8H2,1H3,(H,17,18,19)(H2,23,24,25)/t11-,12+,13+/m0/s1/f/h17,23-24H | | Definition date: | 2008-03-28 | | Last modified: | 2009-08-25 | | Identifier: | 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate) |
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 | | A34 | | Name: | N6-METHYL DEOXYADENOSINE 5'-MONOPHOSPHATE | | Formula: | C11 H16 N5 O6 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NC)CC3O | | InChi: | InChI=1/C11H16N5O6P/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,17H,2-3H2,1H3,(H,12,13,14)(H2,18,19,20)/t6-,7+,8+/m0/s1/f/h12,18-19H | | Definition date: | 1995-01-15 | | Last modified: | 2009-08-25 | | Identifier: | 2'-deoxy-N-methyladenosine 5'-(dihydrogen phosphate) |
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 | | 0AM | | Name: | 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate) | | Formula: | C16 H26 N5 O6 P S2 | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCCSSCCC)CC3O | | InChi: | InChI=1/C16H26N5O6PS2/c1-2-5-29-30-6-3-4-17-15-14-16(19-9-18-15)21(10-20-14)13-7-11(22)12(27-13)8-26-28(23,24)25/h9-13,22H,2-8H2,1H3,(H,17,18,19)(H2,23,24,25)/t11-,12+,13+/m0/s1/f/h17,23-24H | | Definition date: | 2007-11-11 | | Last modified: | 2009-08-25 | | Identifier: | 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate) |
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 | | G33 | | Name: | 8-METHYL-2'-DEOXYGUANOSINE 3'-MONOPHOSPHATE | | Formula: | C11 H16 N5 O7 P | | SMILES: | O=C1c2nc(n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O)C | | InChi: | InChI=1/C11H16N5O7P/c1-4-13-8-9(14-11(12)15-10(8)18)16(4)7-2-5(17)6(23-7)3-22-24(19,20)21/h5-7,17H,2-3H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/m0/s1/f/h15,19-20H,12H2 | | Definition date: | 1996-07-11 | | Last modified: | 2009-08-25 | | Identifier: | 2'-deoxy-8-methylguanosine 5'-(dihydrogen phosphate) |
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 | | IDT | | Name: | 4,5-DEHYDRO-L-IDURONIC ACID | | Formula: | C6 H8 O7 | | SMILES: | O=C(O)C=1OC(O)C(O)C(O)C=1O | | InChi: | InChI=1/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1,3,6-9,12H,(H,10,11)/t1-,3+,6+/m0/s1/f/h10H | | Definition date: | 2000-12-14 | | Last modified: | 2009-08-25 | | Identifier: | alpha-L-threo-hex-4-enopyranuronic acid |
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 | | 3DB | | Name: | 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide | | Formula: | C8 H8 N4 O4 S3 | | SMILES: | O=S(=O)(c1nnc(s1)NS(=O)(=O)c2ccccc2)N | | InChi: | InChI=1/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)/f/h12H,9H2 | | Definition date: | 2008-06-03 | | Last modified: | 2009-08-04 | | Identifier: | 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide |
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