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M38
M38
表記:4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE
組成式:C20 H15 N O4
SMILES:O=C1c4c(C2=C1c3c(C(=O)N2CCCC(=O)O)cccc3)cccc4
InChi:InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)
定義日:2004-04-08
最終更新日:2011-06-04
識別子（ID）:4-(5,11-dioxo-5,11-dihydro-6H-indeno[1,2-c]isoquinolin-6-yl)butanoic acid
M3S
M3S
表記:2-(acetyloxy)-3-methylbenzoic acid
組成式:C10 H10 O4
SMILES:O=C(Oc1c(cccc1C)C(=O)O)C
InChi:InChI=1S/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)
定義日:2008-11-26
最終更新日:2011-06-04
識別子（ID）:2-(acetyloxy)-3-methylbenzoic acid
M44
M44
表記:N,N'-bis(1-methylethyl)phosphorodiamidic acid
組成式:C6 H17 N2 O2 P
SMILES:CC(C)N[P](O)(=O)NC(C)C
InChi:InChI=1S/C6H17N2O2P/c1-5(2)7-11(9,10)8-6(3)4/h5-6H,1-4H3,(H3,7,8,9,10)
定義日:2010-01-18
最終更新日:2011-06-04
識別子（ID）:bis(propan-2-ylamino)phosphinic acid
A18
A18
表記:5-(2-CHLOROBENZYL)-2-FUROIC ACID
組成式:C12 H9 Cl O3
SMILES:Clc1ccccc1Cc2oc(cc2)C(=O)O
InChi:InChI=1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
定義日:2007-06-26
最終更新日:2011-06-04
識別子（ID）:5-(2-chlorobenzyl)furan-2-carboxylic acid
A19
A19
表記:5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
組成式:C13 H9 Br Cl N O4 S
SMILES:Brc2cc(c(NS(=O)(=O)c1ccc(Cl)cc1)cc2)C(=O)O
InChi:InChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
定義日:2006-03-09
最終更新日:2011-06-04
識別子（ID）:5-bromo-2-{[(4-chlorophenyl)sulfonyl]amino}benzoic acid
A1A
A1A
表記:6-AMINO HEXANOIC ACID
組成式:C33 H40 N4 O6
SMILES:O=C(OC)NC(C(=O)NN(Cc1ccccc1)CC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4)C(C)C
InChi:InChI=1S/C33H40N4O6/c1-22(2)28(35-32(41)43-3)30(39)36-37(20-24-14-8-5-9-15-24)21-33(42,19-23-12-6-4-7-13-23)31(40)34-29-26-17-11-10-16-25(26)18-27(29)38/h4-17,22,27-29,38,42H,18-21H2,1-3H3,(H,34,40)(H,35,41)(H,36,39)/t27-,28+,29+,33+/m1/s1
定義日:2005-04-28
最終更新日:2011-06-04
識別子（ID）:methyl [(1S)-1-({2-benzyl-2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]hydrazino}carbonyl)-2-methylpropyl]carbamate (non-preferred name)
M4S
M4S
表記:4-methoxybenzenesulfonamide
組成式:C7 H9 N O3 S
SMILES:COc1ccc(cc1)[S](N)(=O)=O
InChi:InChI=1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)
定義日:2010-01-28
最終更新日:2011-06-04
識別子（ID）:4-methoxybenzenesulfonamide
A1R
A1R
表記:5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE
組成式:C15 H24 N6 O12 P2
SMILES:O=P(O)(OCC1NCC(O)C1O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1
定義日:2007-01-09
最終更新日:2011-06-04
識別子（ID）:5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
A21
A21
表記:(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
組成式:C13 H12 F4 N2 O S
SMILES:O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2F)C
InChi:InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
定義日:2008-01-21
最終更新日:2011-06-04
識別子（ID）:(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
M54
M54
表記:6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
組成式:C25 H22 N4 O2
SMILES:O=C5c3c2c(ccc(c1cnnc1)c2)c(cc3C(c4cccc(O)c4)=CN5)CCCN
InChi:InChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29)
定義日:2007-09-18
最終更新日:2011-06-04
識別子（ID）:6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
A23
A23
表記:ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
組成式:C10 H13 N5 O9 P2
SMILES:O=P1(OC2C(OC(C2O1)COP(=O)(O)O)n3c4ncnc(N)c4nc3)O
InChi:InChI=1S/C10H13N5O9P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(23-26(19,20)24-7)4(22-10)1-21-25(16,17)18/h2-4,6-7,10H,1H2,(H,19,20)(H2,11,12,13)(H2,16,17,18)/t4-,6-,7-,10-/m1/s1
定義日:1999-10-08
最終更新日:2011-06-04
識別子（ID）:[(2S,3aR,4R,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate
A27
A27
表記:N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide
組成式:C23 H21 N3 O2
SMILES:CCCC(=O)Nc1n[nH]c2cc(c3ccc(O)cc3)c(cc12)c4ccccc4
InChi:InChI=1S/C23H21N3O2/c1-2-6-22(28)24-23-20-13-18(15-7-4-3-5-8-15)19(14-21(20)25-26-23)16-9-11-17(27)12-10-16/h3-5,7-14,27H,2,6H2,1H3,(H2,24,25,26,28)
定義日:2010-01-22
最終更新日:2011-06-04
識別子（ID）:N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide
A29
A29
表記:2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID
組成式:C8 H6 O4
SMILES:O=C(c1cc(O)ccc1)C(=O)O
InChi:InChI=1S/C8H6O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,9H,(H,11,12)
定義日:2009-02-02
最終更新日:2011-06-04
識別子（ID）:(3-hydroxyphenyl)(oxo)acetic acid
A2C
A2C
表記:3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hydroxybenzenecarboximidamide)
組成式:C18 H20 N6 O2
SMILES:NC(=N)c1ccc(O)c(C=NCCN=Cc2cc(ccc2O)C(N)=N)c1
InChi:InChI=1S/C18H20N6O2/c19-17(20)11-1-3-15(25)13(7-11)9-23-5-6-24-10-14-8-12(18(21)22)2-4-16(14)26/h1-4,7-10,25-26H,5-6H2,(H3,19,20)(H3,21,22)
定義日:2009-12-03
最終更新日:2011-06-04
識別子（ID）:3-[2-[(5-carbamimidoyl-2-hydroxy-phenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-benzenecarboximidamide
M5M
M5M
表記:2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE
組成式:C11 H17 N4 O8 P
SMILES:O=C1N=C(N)C=CN1C2OC(C(O)C2NC(=O)C)COP(=O)(O)O
InChi:InChI=1S/C11H17N4O8P/c1-5(16)13-8-9(17)6(4-22-24(19,20)21)23-10(8)15-3-2-7(12)14-11(15)18/h2-3,6,8-10,17H,4H2,1H3,(H,13,16)(H2,12,14,18)(H2,19,20,21)/t6-,8-,9-,10-/m1/s1
定義日:2005-03-17
最終更新日:2011-06-04
識別子（ID）:2'-(acetylamino)-2'-deoxycytidine 5'-(dihydrogen phosphate)
A2L
A2L
表記:3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
組成式:C13 H20 N5 O8 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OCCOC
InChi:InChI=1S/C13H20N5O8P/c1-23-2-3-24-10-7(4-25-27(20,21)22)26-13(9(10)19)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19H,2-4H2,1H3,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1
定義日:2004-10-29
最終更新日:2011-06-04
識別子（ID）:3'-O-(2-methoxyethyl)adenosine 5'-(dihydrogen phosphate)
A2M
A2M
表記:2'-O-methyladenosine 5'-(dihydrogen phosphate)
組成式:C11 H16 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OC)C3O
InChi:InChI=1S/C11H16N5O7P/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(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:2002-07-25
最終更新日:2011-06-04
識別子（ID）:2'-O-methyladenosine 5'-(dihydrogen phosphate)
M5P
M5P
表記:(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID
組成式:C12 H16 O2 S
SMILES:O=C(O)C(CCCc1ccccc1)CS
InChi:InChI=1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1
定義日:2007-05-11
最終更新日:2011-06-04
識別子（ID）:(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid
A2P
A2P
表記:ADENOSINE-2'-5'-DIPHOSPHATE
組成式:C10 H15 N5 O10 P2
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
InChi:InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:adenosine 2',5'-bis(dihydrogen phosphate)
A2R
A2R
表記:[(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
組成式:C15 H24 N5 O17 P3
SMILES:O=P(O)(O)OC3C(O)C(OC3n1c2ncnc(N)c2nc1)COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O
InChi:InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
定義日:2007-05-24
最終更新日:2011-06-04
識別子（ID）:[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
A33
A33
表記:2-(carboxymethyl)-D-aspartic acid
組成式:C6 H9 N O6
SMILES:O=C(O)CC(N)(C(=O)O)CC(=O)O
InChi:InChI=1S/C6H9NO6/c7-6(5(12)13,1-3(8)9)2-4(10)11/h1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
定義日:2007-10-25
最終更新日:2011-06-04
識別子（ID）:2-(carboxymethyl)-D-aspartic acid
A37
A37
表記:2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE
組成式:C13 H7 Cl3 N2 O3 S
SMILES:Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(Cl)ccc3o2
InChi:InChI=1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)
定義日:2006-01-25
最終更新日:2011-06-04
識別子（ID）:2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide
A38
A38
表記:8-OXY DEOXYADENOSINE-5'-MONOPHOSPHATE
組成式:C10 H14 N5 O7 P
SMILES:O=C2Nc1c(ncnc1N2C3OC(C(O)C3)COP(=O)(O)O)N
InChi:InChI=1S/C10H14N5O7P/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H2,11,12,13)(H2,18,19,20)/t4-,5+,6+/m0/s1
定義日:1996-06-10
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-8-oxoadenosine 5'-(dihydrogen phosphate)
A3A
A3A
表記:2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE
組成式:C10 H14 N5 O6 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7-/m0/s1
定義日:2004-01-13
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-5'-adenylic acid
A3G
A3G
表記:3'-deoxy-3'-(glycylamino)adenosine
組成式:C12 H17 N7 O4
SMILES:O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)CN
InChi:InChI=1S/C12H17N7O4/c13-1-6(21)18-7-5(2-20)23-12(9(7)22)19-4-17-8-10(14)15-3-16-11(8)19/h3-5,7,9,12,20,22H,1-2,13H2,(H,18,21)(H2,14,15,16)/t5-,7-,9-,12-/m1/s1
定義日:2010-11-18
最終更新日:2011-06-04
識別子（ID）:3'-deoxy-3'-(glycylamino)adenosine

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