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KHA
KHA
表記:1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLPIPERIDINIUM
組成式:C16 H25 N2 O2
SMILES:O=C(NCCO)c1ccc(cc1)C[N+]2(CCCCC2)C
InChi:InChI=1S/C16H24N2O2/c1-18(10-3-2-4-11-18)13-14-5-7-15(8-6-14)16(20)17-9-12-19/h5-8,19H,2-4,9-13H2,1H3/p+1
定義日:2004-02-05
最終更新日:2011-06-04
識別子（ID）:1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium
PST
PST
表記:THYMIDINE-5'-THIOPHOSPHATE
組成式:C10 H15 N2 O7 P S
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)O
InChi:InChI=1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/t6-,7+,8+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:5'-O-thiophosphonothymidine
PSU
PSU
表記:PSEUDOURIDINE-5'-MONOPHOSPHATE
組成式:C9 H13 N2 O9 P
SMILES:O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O
InChi:InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol
0CO
0CO
表記:(1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
組成式:C28 H44 O4
SMILES:OC(CC1CC(OC1)(C)C4CCC3C(=CC=C2/C(=C)C(O)CC(O)C2)CCCC34C)(C)C
InChi:InChI=1S/C28H44O4/c1-18-21(13-22(29)14-24(18)30)9-8-20-7-6-12-27(4)23(20)10-11-25(27)28(5)16-19(17-32-28)15-26(2,3)31/h8-9,19,22-25,29-31H,1,6-7,10-17H2,2-5H3/b20-8+,21-9-/t19-,22-,23+,24+,25+,27+,28+/m1/s1
定義日:2008-05-13
最終更新日:2011-06-04
識別子（ID）:(1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
TGP
TGP
表記:5'-THIO-2'-DEOXY-GUANOSINE PHOSPHONIC ACID
組成式:C10 H14 N5 O6 P S
SMILES:O=P(O)(O)SCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:InChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(21-6)2-23-22(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
定義日:2001-12-05
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-5'-S-phosphono-5'-thioguanosine
0CP
0CP
表記:5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1H)-one
組成式:C18 H24 N2 O3
SMILES:COc1ccc(cc1O[CH]2C[CH]3CC[CH]2C3)C4CNC(=O)NC4
InChi:InChI=1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/t11-,13+,16+/m1/s1
定義日:2009-11-11
最終更新日:2011-06-04
識別子（ID）:5-[3-[[(1R,4S,5S)-5-bicyclo[2.2.1]heptanyl]oxy]-4-methoxy-phenyl]-1,3-diazinan-2-one
XUA
XUA
表記:2'-Se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphate)
組成式:C11 H16 N5 O6 P Se
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C([Se]C)C3O
InChi:InChI=1S/C11H16N5O6PSe/c1-24-8-7(17)5(2-21-23(18,19)20)22-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
定義日:2009-07-27
最終更新日:2011-06-04
識別子（ID）:2'-Se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphate)
OMU
OMU
表記:O2'-METHYLURIDINE 5'-MONOPHOSPHATE
組成式:C10 H15 N2 O9 P
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2OC)COP(=O)(O)O
InChi:InChI=1S/C10H15N2O9P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:2'-O-methyluridine 5'-(dihydrogen phosphate)
Q80
Q80
表記:2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
組成式:C22 H21 Cl F3 N3 O2 S
SMILES:FC(F)(F)c1ccc(nc1)SCC2OC(OC2)(Cn3cncc3)CCc4ccc(Cl)cc4
InChi:InChI=1S/C22H21ClF3N3O2S/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26/h1-6,9-11,15,19H,7-8,12-14H2/t19-,21+/m0/s1
定義日:2009-06-04
最終更新日:2011-06-04
識別子（ID）:2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
PSY
PSY
表記:phenyl ethenesulfonate
組成式:C8 H8 O3 S
SMILES:O=S(=O)(Oc1ccccc1)C=C
InChi:InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2
定義日:2007-12-14
最終更新日:2011-06-04
識別子（ID）:phenyl ethenesulfonate
UAD
UAD
表記:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate
組成式:C14 H22 N2 O16 P2
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OCC(O)C(O)C3O)O)O
InChi:InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13-/m0/s1
定義日:2010-08-24
最終更新日:2011-06-04
識別子（ID）:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
PT1
PT1
表記:PTEROIC ACID
組成式:C14 H12 N6 O3
SMILES:O=C(O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3O)N
InChi:InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid
UAG
UAG
表記:URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLUTAMATE
組成式:C28 H43 N5 O23 P2
SMILES:O=P(OC1OC(C(O)C(OC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)C)C)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
InChi:InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(2R)-2-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}pentanedioic acid (non-preferred name)
PT2
PT2
表記:[ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthroline-kappa~2~N~1~,N~10~)platinum(2+)
組成式:C14 H14 N4 Pt
SMILES:c2cc[n+]4c3c1[n+](cccc1ccc23)[Pt]45NCCN5
InChi:InChI=1S/C12H8N2.C2H6N2.Pt/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:[ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthroline-kappa~2~N~1~,N~10~)platinum(2+)
ON1
ON1
表記:2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
組成式:C12 H8 Cl2 N2 O4
SMILES:O=C(O)c1nc(nc(O)c1O)Cc2cc(Cl)c(Cl)cc2
InChi:InChI=1S/C12H8Cl2N2O4/c13-6-2-1-5(3-7(6)14)4-8-15-9(12(19)20)10(17)11(18)16-8/h1-3,17H,4H2,(H,19,20)(H,15,16,18)
定義日:2009-06-23
最終更新日:2011-06-04
識別子（ID）:2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
TH0
TH0
表記:4-MERCAPTOBENZENE-1,3-DIOL
組成式:C6 H6 O2 S
SMILES:Oc1ccc(S)c(O)c1
InChi:InChI=1S/C6H6O2S/c7-4-1-2-6(9)5(8)3-4/h1-3,7-9H
定義日:2007-02-28
最終更新日:2011-06-04
識別子（ID）:4-sulfanylbenzene-1,3-diol
MY4
MY4
表記:(1-{(3S)-3-HYDROXY-4-OXO-4-[(2-PHENYLETHYL)AMINO]BUTANOYL}HYDRAZINO)ACETIC ACID
組成式:C14 H19 N3 O5
SMILES:O=C(O)CN(N)C(=O)CC(O)C(=O)NCCc1ccccc1
InChi:InChI=1S/C14H19N3O5/c15-17(9-13(20)21)12(19)8-11(18)14(22)16-7-6-10-4-2-1-3-5-10/h1-5,11,18H,6-9,15H2,(H,16,22)(H,20,21)/t11-/m0/s1
定義日:2006-05-22
最終更新日:2011-06-04
識別子（ID）:(1-{(3S)-3-hydroxy-4-oxo-4-[(2-phenylethyl)amino]butanoyl}hydrazino)acetic acid
WXV
WXV
表記:N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
組成式:C18 H23 N7 O3 S
SMILES:O=S(=O)(N4CCC(Nc3nc2c1n(nc(C(=O)NC)c1ccc2cn3)C)CC4)C
InChi:InChI=1S/C18H23N7O3S/c1-19-17(26)15-13-5-4-11-10-20-18(22-14(11)16(13)24(2)23-15)21-12-6-8-25(9-7-12)29(3,27)28/h4-5,10,12H,6-9H2,1-3H3,(H,19,26)(H,20,21,22)
定義日:2009-11-10
最終更新日:2011-06-04
識別子（ID）:N,1-dimethyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amino}-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
PEL
PEL
表記:2-PHENYL-ETHANOL
組成式:C8 H10 O
SMILES:OCCc1ccccc1
InChi:InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
定義日:2000-06-13
最終更新日:2011-06-04
識別子（ID）:2-phenylethanol
OL1
OL1
表記:7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
組成式:C21 H24 N2 O3
SMILES:n3c(c1oc(nc1)C(O)(O)CCCCCCc2ccccc2)cccc3
InChi:InChI=1S/C21H24N2O3/c24-21(25,14-8-2-1-4-10-17-11-5-3-6-12-17)20-23-16-19(26-20)18-13-7-9-15-22-18/h3,5-7,9,11-13,15-16,24-25H,1-2,4,8,10,14H2
定義日:2009-05-19
最終更新日:2011-06-04
識別子（ID）:7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
0DC
0DC
表記:2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE
組成式:C9 H14 N3 O7 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
InChi:InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m1/s1
定義日:2009-07-16
最終更新日:2011-06-04
識別子（ID）:4-amino-1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidin-2(1H)-one
TH4
TH4
表記:{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
組成式:C10 H9 Cl N4 S
SMILES:Clc1ncc(cc1)CN2C(=NC#N)SCC2
InChi:InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-
定義日:2008-02-11
最終更新日:2011-06-04
識別子（ID）:{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
MY6
MY6
表記:2-amino-7-methyl-1,7-dihydro-6H-purin-6-one
組成式:C6 H7 N5 O
SMILES:O=C1c2c(N=C(N1)N)ncn2C
InChi:InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)
定義日:2010-05-12
最終更新日:2011-06-04
識別子（ID）:2-amino-7-methyl-1,7-dihydro-6H-purin-6-one
0DG
0DG
表記:2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE
組成式:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)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+/m1/s1
定義日:2000-07-16
最終更新日:2011-06-04
識別子（ID）:2-amino-9-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one
UAR
UAR
表記:URACIL ARABINOSE-5'-PHOSPHATE
組成式:C9 H13 N2 O9 P
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
定義日:2000-12-18
最終更新日:2011-06-04
識別子（ID）:1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

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