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NH1
NH1
表記:3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCLOPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DIHYDRO-PYRAN-2-ONE
組成式:C29 H37 N O4 S
SMILES:O=C3OC(C1CCCC1)(CC(O)=C3Sc2cc(c(N)cc2C(C)(C)C)C)CCc4ccc(O)cc4
InChi:InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1
定義日:2003-03-26
最終更新日:2011-06-04
識別子（ID）:(6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one
UFT
UFT
表記:2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)
組成式:C9 H12 F N2 O8 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)C2O
InChi:InChI=1S/C9H12FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
定義日:2008-07-07
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)
SSJ
SSJ
表記:2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)
組成式:C19 H28 N3 O15 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(C#CC1=CC(N(O)C1(C)C)(C)C)=C2)CC3O
InChi:InChI=1S/C19H28N3O15P3/c1-18(2)8-12(19(3,4)22(18)26)6-5-11-9-21(17(25)20-16(11)24)15-7-13(23)14(35-15)10-34-39(30,31)37-40(32,33)36-38(27,28)29/h8-9,13-15,23,26H,7,10H2,1-4H3,(H,30,31)(H,32,33)(H,20,24,25)(H2,27,28,29)/t13-,14+,15+/m0/s1
定義日:2010-09-20
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)
TMF
TMF
表記:5,10-METHYLENE-6-HYDROFOLIC ACID
組成式:C20 H21 N7 O6
SMILES:O=C(O)C(NC(=O)c1ccc(cc1)N3CN2C4=C(N=CC2C3)NC(=NC4=O)N)CCC(=O)O
InChi:InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-({4-[(6aS)-3-amino-1-oxo-1,4,6a,7-tetrahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-D-glutamic acid
TMG
TMG
表記:2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE
組成式:C10 H7 N3 S
SMILES:n2c1c(cccc1)nc2c3ncsc3
InChi:InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
定義日:2005-02-25
最終更新日:2011-06-04
識別子（ID）:2-(1,3-thiazol-4-yl)-1H-benzimidazole
SSM
SSM
表記:(2S)-2-(acetylamino)-N-methyl-4-[(S)-methylsulfinyl]butanamide
組成式:C8 H16 N2 O3 S
SMILES:O=C(NC(C(=O)NC)CCS(=O)C)C
InChi:InChI=1S/C8H16N2O3S/c1-6(11)10-7(8(12)9-2)4-5-14(3)13/h7H,4-5H2,1-3H3,(H,9,12)(H,10,11)/t7-,14-/m0/s1
定義日:2007-12-26
最終更新日:2011-06-04
識別子（ID）:(2S)-2-(acetylamino)-N-methyl-4-[(S)-methylsulfinyl]butanamide
XJ1
XJ1
表記:(2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID
組成式:C19 H22 N4 O2
SMILES:O=C(O)C=Cc3cccc(c2nc(NC1CCC(N)CC1)cnc2)c3
InChi:InChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-12-21-11-17(23-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16H,5-8,20H2,(H,22,23)(H,24,25)/b9-4+/t15-,16-
定義日:2010-07-01
最終更新日:2011-06-04
識別子（ID）:(2E)-3-(3-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
PYO
PYO
表記:1-(BETA-D-RIBOFURANOSYL)-PYRIMIDIN-2-ONE-5'-PHOSPHATE
組成式:C9 H13 N2 O8 P
SMILES:O=C1N=CC=CN1C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C9H13N2O8P/c12-6-5(4-18-20(15,16)17)19-8(7(6)13)11-3-1-2-10-9(11)14/h1-3,5-8,12-13H,4H2,(H2,15,16,17)/t5-,6-,7-,8-/m1/s1
定義日:2000-09-13
最終更新日:2011-06-04
識別子（ID）:1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin-2(1H)-one
PYP
PYP
表記:2'-DEOXYRIBOFURANOSYLPYRENE-5'-MONOPHOSPHATE
組成式:C21 H19 O6 P
SMILES:O=P(OCC5OC(c4c1c3c2c(cc1)cccc2ccc3cc4)CC5O)(O)O
InChi:InChI=1S/C21H19O6P/c22-17-10-18(27-19(17)11-26-28(23,24)25)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)21(14)20(12)13/h1-9,17-19,22H,10-11H2,(H2,23,24,25)/t17-,18+,19+/m0/s1
定義日:2000-10-04
最終更新日:2011-06-04
識別子（ID）:(1R)-1,4-anhydro-2-deoxy-5-O-phosphono-1-pyren-1-yl-D-erythro-pentitol
RYU
RYU
表記:(2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE
組成式:C22 H23 N3 O5 S
SMILES:O=S(=O)(c4cc3C(=C2Nc1ccccc1C2(O)C)C(=O)Nc3cc4)N5CCC(O)CC5
InChi:InChI=1S/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,23,26,28H,8-11H2,1H3,(H,24,27)/b20-19-/t22-/m0/s1
定義日:2005-01-11
最終更新日:2011-06-04
識別子（ID）:(2Z,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one
U12
U12
表記:5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE
組成式:C10 H7 F3 N6
SMILES:FC(F)(F)c2cccc(/N=N/C=1C(=[N@H])N=NC=1N)c2
InChi:InChI=1S/C10H7F3N6/c11-10(12,13)5-2-1-3-6(4-5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8?,17-16+
定義日:2006-03-29
最終更新日:2011-06-04
識別子（ID）:(3Z)-3-imino-4-{(E)-[3-(trifluoromethyl)phenyl]diazenyl}-3H-pyrazol-5-amine
TMM
TMM
表記:1,3,5-BENZENETRICARBOXYLIC ACID
組成式:C9 H6 O6
SMILES:O=C(O)c1cc(cc(C(=O)O)c1)C(=O)O
InChi:InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:benzene-1,3,5-tricarboxylic acid
P5A
P5A
表記:'5'-O-(N-(L-PROLYL)-SULFAMOYL)ADENOSINE
組成式:C15 H21 N7 O7 S
SMILES:O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C4NCCC4
InChi:InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8+,10+,11+,15+/m0/s1
定義日:2003-01-07
最終更新日:2011-06-04
識別子（ID）:5'-O-(L-prolylsulfamoyl)adenosine
U13
U13
表記:4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE
組成式:C9 H7 F N6
SMILES:Fc2ccc(/N=N/C=1C(=[N@H])N=NC=1N)cc2
InChi:InChI=1S/C9H7FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,11H,12H2/b11-8+,14-13+
定義日:2006-03-29
最終更新日:2011-06-04
識別子（ID）:(3E)-4-[(E)-(4-fluorophenyl)diazenyl]-3-imino-3H-pyrazol-5-amine
PYS
PYS
表記:2-PYRIDINETHIOL
組成式:C5 H5 N S
SMILES:Sc1ncccc1
InChi:InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:pyridine-2-thiol
03Q
03Q
表記:2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
組成式:C22 H19 Cl F3 N5 O3
SMILES:FC(F)(F)c4cc(Oc1ncc(cc1Cl)Nc2ncnc3c2n(cc3)CCOCCO)ccc4
InChi:InChI=1S/C22H19ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-5,10-13,32H,6-9H2,(H,28,29,30)
定義日:2010-11-30
最終更新日:2011-06-04
識別子（ID）:2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
ZMA
ZMA
表記:4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol
組成式:C16 H15 N7 O2
SMILES:n1n3c(nc(nc3nc1c2occc2)NCCc4ccc(O)cc4)N
InChi:InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
定義日:2008-09-25
最終更新日:2011-06-04
識別子（ID）:4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol
5PP
5PP
表記:5-PENTYL-2-PHENOXYPHENOL
組成式:C17 H20 O2
SMILES:O(c1ccccc1)c2ccc(cc2O)CCCCC
InChi:InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
定義日:2005-10-05
最終更新日:2011-06-04
識別子（ID）:5-pentyl-2-phenoxyphenol
U14
U14
表記:3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID
組成式:C10 H8 N6 O2
SMILES:O=C(O)c2cc(/N=N/C=1C(=[N@H])N=NC=1N)ccc2
InChi:InChI=1S/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11H,12H2,(H,17,18)/b11-8-,14-13+
定義日:2006-04-03
最終更新日:2011-06-04
識別子（ID）:3-{(E)-[(3Z)-5-amino-3-imino-3H-pyrazol-4-yl]diazenyl}benzoic acid
TMO
TMO
表記:trimethylamine oxide
組成式:C3 H9 N O
SMILES:[O-][N+](C)(C)C
InChi:InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
定義日:2008-10-16
最終更新日:2011-06-04
識別子（ID）:trimethylamine oxide
PYT
PYT
表記:2-AMINOPROP-2-ENAMIDE
組成式:C3 H6 N2 O
SMILES:O=C(C(=C)N)N
InChi:InChI=1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)
定義日:2000-11-02
最終更新日:2011-06-04
識別子（ID）:2-aminoprop-2-enamide
NHD
NHD
表記:NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE
組成式:C21 H26 N6 O15 P2
SMILES:NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(O)ncnc45)[CH](O)[CH]2O
InChi:InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxypurin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate
TMP
TMP
表記:THYMIDINE-5'-PHOSPHATE
組成式:C10 H15 N2 O8 P
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O
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+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:5'-thymidylic acid
PYU
PYU
表記:2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
組成式:C11 H9 N O4
SMILES:O=C(c1c(O)cc(O)cc1O)n2cccc2
InChi:InChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H
定義日:2008-09-26
最終更新日:2011-06-04
識別子（ID）:2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
OBA
OBA
表記:2-(OXALYL-AMINO)-BENZOIC ACID
組成式:C9 H7 N O5
SMILES:O=C(Nc1ccccc1C(=O)O)C(=O)O
InChi:InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)
定義日:2000-04-18
最終更新日:2011-06-04
識別子（ID）:2-[(carboxycarbonyl)amino]benzoic acid

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