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FAM
FAM
表記:ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A COMPLEX
組成式:C23 H38 F N8 O17 P3
SMILES:O=C(N)C(F)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C23H38FN8O17P3/c1-23(2,17(35)21(37)28-6-4-13(33)27-5-3-11(24)19(26)36)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(34)22(47-12)32-10-31-14-18(25)29-9-30-20(14)32/h9-12,15-17,22,34-35H,3-8H2,1-2H3,(H2,26,36)(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,25,29,30)(H2,38,39,40)/t11-,12-,15-,16-,17+,22-/m1/s1
定義日:1999-07-08
最終更新日:2012-06-22
識別子（ID）:(3R)-4-[(3-{[(3R)-4-amino-3-fluoro-4-oxobutyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
HH6
HH6
表記:3-(4-hydroxyphenyl)-1H-indazol-6-ol
組成式:C13 H10 N2 O2
SMILES:n2c(c1ccc(O)cc1n2)c3ccc(O)cc3
InChi:InChI=1S/C13H10N2O2/c16-9-3-1-8(2-4-9)13-11-6-5-10(17)7-12(11)14-15-13/h1-7,16-17H,(H,14,15)
定義日:2012-04-04
最終更新日:2012-06-22
識別子（ID）:3-(4-hydroxyphenyl)-1H-indazol-6-ol
HQE
HQE
表記:benzene-1,4-diol
組成式:C6 H6 O2
SMILES:Oc1ccc(O)cc1
InChi:InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
定義日:2012-03-14
最終更新日:2012-06-22
識別子（ID）:benzene-1,4-diol
0NW
0NW
表記:3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide
組成式:C29 H33 Cl2 N5 O3 S
SMILES:O=C(N1CCC(CCN)CC1)C(NS(=O)(=O)c3cc(c2ccc(Cl)cc2Cl)ccc3)Cc4cccc(C(=[N@H])N)c4
InChi:InChI=1S/C29H33Cl2N5O3S/c30-23-7-8-25(26(31)18-23)21-4-2-6-24(17-21)40(38,39)35-27(16-20-3-1-5-22(15-20)28(33)34)29(37)36-13-10-19(9-12-32)11-14-36/h1-8,15,17-19,27,35H,9-14,16,32H2,(H3,33,34)/t27-/m0/s1
定義日:2012-03-27
最終更新日:2012-06-15
識別子（ID）:3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide
ZYL
ZYL
表記:1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid
組成式:C19 H23 N O5
SMILES:O=C(O)C1=C(O)C=CN(C1=O)Cc2cc(OCCCCCC)ccc2
InChi:InChI=1S/C19H23NO5/c1-2-3-4-5-11-25-15-8-6-7-14(12-15)13-20-10-9-16(21)17(18(20)22)19(23)24/h6-10,12,21H,2-5,11,13H2,1H3,(H,23,24)
定義日:2010-10-21
最終更新日:2012-06-15
識別子（ID）:1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid
0TO
0TO
表記:N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
組成式:C16 H14 Cl N3 O2
SMILES:Clc1cccc(c1)Nc3ncnc2c3cc(OC)c(OC)c2
InChi:InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
定義日:2012-06-08
最終更新日:2012-06-15
識別子（ID）:N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
1TL
1TL
表記:1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
組成式:C11 H15 N2 O9 P
SMILES:O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2C)C3O
InChi:InChI=1S/C11H15N2O9P/c1-5-11(4-20-23(17,18)19)8(15)7(21-5)9(22-11)13-3-2-6(14)12-10(13)16/h2-3,5,7-9,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7+,8-,9+,11-/m0/s1
定義日:2012-01-11
最終更新日:2012-06-15
識別子（ID）:1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
NNU
NNU
表記:1-(4-chloropyridin-3-yl)methanamine
組成式:C6 H7 Cl N2
SMILES:Clc1ccncc1CN
InChi:InChI=1S/C6H7ClN2/c7-6-1-2-9-4-5(6)3-8/h1-2,4H,3,8H2
定義日:2011-06-21
最終更新日:2012-06-15
識別子（ID）:1-(4-chloropyridin-3-yl)methanamine
NNW
NNW
表記:1-(pyridin-4-yl)methanamine
組成式:C6 H8 N2
SMILES:n1ccc(cc1)CN
InChi:InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2
定義日:2011-07-26
最終更新日:2012-06-15
識別子（ID）:1-(pyridin-4-yl)methanamine
NNY
NNY
表記:1-(4-chloropyridin-2-yl)methanamine
組成式:C6 H7 Cl N2
SMILES:Clc1ccnc(c1)CN
InChi:InChI=1S/C6H7ClN2/c7-5-1-2-9-6(3-5)4-8/h1-3H,4,8H2
定義日:2011-06-22
最終更新日:2012-06-15
識別子（ID）:1-(4-chloropyridin-2-yl)methanamine
A09
A09
表記:N-hydroxybenzenesulfonamide
組成式:C6 H7 N O3 S
SMILES:O=S(=O)(NO)c1ccccc1
InChi:InChI=1S/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H
定義日:2011-08-02
最終更新日:2012-06-15
識別子（ID）:N-hydroxybenzenesulfonamide
P05
P05
表記:D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide
組成式:C20 H24 N4 O2
SMILES:O=C(NCc1ccncc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C20H24N4O2/c21-17(13-15-5-2-1-3-6-15)20(26)24-12-4-7-18(24)19(25)23-14-16-8-10-22-11-9-16/h1-3,5-6,8-11,17-18H,4,7,12-14,21H2,(H,23,25)/t17-,18+/m1/s1
定義日:2011-07-26
最終更新日:2012-06-15
識別子（ID）:D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide
P97
P97
表記:D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide
組成式:C20 H23 Cl N4 O2
SMILES:O=C(NCc1c(Cl)ccnc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C20H23ClN4O2/c21-16-8-9-23-12-15(16)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1
定義日:2011-06-21
最終更新日:2012-06-15
識別子（ID）:D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide
QEG
QEG
表記:N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine
組成式:C29 H32 N4 O6 S
SMILES:O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)CCC(=O)N
InChi:InChI=1S/C29H32N4O6S/c30-25(34)13-11-23(29(39)33-22(28(31)38)12-15-27(36)37)32-26(35)14-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,34)(H2,31,38)(H,32,35)(H,33,39)(H,36,37)/t22-,23-/m0/s1
定義日:2011-09-30
最終更新日:2012-06-15
識別子（ID）:N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine
C6G
C6G
表記:6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine
組成式:C12 H16 N5 O9 P
SMILES:O=C(O)COc3nc(nc1c3ncn1C2OC(C(O)C2)COP(=O)(O)O)N
InChi:InChI=1S/C12H16N5O9P/c13-12-15-10-9(11(16-12)24-3-8(19)20)14-4-17(10)7-1-5(18)6(26-7)2-25-27(21,22)23/h4-7,18H,1-3H2,(H,19,20)(H2,13,15,16)(H2,21,22,23)/t5-,6+,7+/m0/s1
定義日:2012-04-28
最終更新日:2012-06-15
識別子（ID）:6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine
R2Z
R2Z
表記:N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-argininamide
組成式:C16 H29 N6 O7 P
SMILES:O=C(NC(C(=O)N)CCCNC(=[N@H])N)C1C(=C/C(NC=O)COP(=O)(O)O)CCC1
InChi:InChI=1S/C16H29N6O7P/c17-14(24)13(5-2-6-20-16(18)19)22-15(25)12-4-1-3-10(12)7-11(21-9-23)8-29-30(26,27)28/h7,9,11-13H,1-6,8H2,(H2,17,24)(H,21,23)(H,22,25)(H4,18,19,20)(H2,26,27,28)/b10-7-/t11-,12-,13+/m1/s1
定義日:2011-08-23
最終更新日:2012-06-15
識別子（ID）:N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-argininamide
CGK
CGK
表記:3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid
組成式:C19 H27 N5 O16 P2 S
SMILES:O=C(O)CCC1(OC2C(O)C(OC2S1)COP(=O)(O)OP(=O)(OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O)O)O
InChi:InChI=1S/C19H27N5O16P2S/c20-15-10-16(22-5-21-15)24(6-23-10)17-13(29)11(27)7(37-17)3-35-41(31,32)40-42(33,34)36-4-8-12(28)14-18(38-8)43-19(30,39-14)2-1-9(25)26/h5-8,11-14,17-18,27-30H,1-4H2,(H,25,26)(H,31,32)(H,33,34)(H2,20,21,22)/t7-,8-,11-,12-,13-,14-,17-,18-,19-/m1/s1
定義日:2012-06-11
最終更新日:2012-06-15
識別子（ID）:3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid (non-preferred name)
RCE
RCE
表記:1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D-gulofuranosyl}pyrimidine-2,4(1H,3H)-dione
組成式:C11 H15 N2 O9 P
SMILES:O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2C)C3O
InChi:InChI=1S/C11H15N2O9P/c1-5-11(4-20-23(17,18)19)8(15)7(21-5)9(22-11)13-3-2-6(14)12-10(13)16/h2-3,5,7-9,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7-,8+,9-,11+/m1/s1
定義日:2012-01-11
最終更新日:2012-06-15
識別子（ID）:1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D-gulofuranosyl}pyrimidine-2,4(1H,3H)-dione
CSM
CSM
表記:1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
組成式:C12 H17 N2 O10 P
SMILES:O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2COC)C3O
InChi:InChI=1S/C12H17N2O10P/c1-21-4-6-12(5-22-25(18,19)20)9(16)8(23-6)10(24-12)14-3-2-7(15)13-11(14)17/h2-3,6,8-10,16H,4-5H2,1H3,(H,13,15,17)(H2,18,19,20)/t6-,8+,9-,10+,12-/m0/s1
定義日:2012-01-11
最終更新日:2012-06-15
識別子（ID）:1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
E1S
E1S
表記:N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine
組成式:C19 H22 N2 O4 S
SMILES:O=C(O)CCC(C(=O)N)NC(=O)CCc2ccc(c1sc(cc1)C)cc2
InChi:InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
定義日:2011-09-30
最終更新日:2012-06-15
識別子（ID）:N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine
E37
E37
表記:N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine
組成式:C22 H20 N2 O4 S
SMILES:O=C(O)CCC(C(=O)N)NC(=O)c3ccc(c2scc(c1ccccc1)c2)cc3
InChi:InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
定義日:2012-05-04
最終更新日:2012-06-15
識別子（ID）:N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine
E3P
E3P
表記:N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine
組成式:C26 H26 N2 O4
SMILES:O=C(O)CCC(C(=O)N)NC(=O)CCc1ccc(cc1)c3ccc(c2ccccc2)cc3
InChi:InChI=1S/C26H26N2O4/c27-26(32)23(15-17-25(30)31)28-24(29)16-8-18-6-9-20(10-7-18)22-13-11-21(12-14-22)19-4-2-1-3-5-19/h1-7,9-14,23H,8,15-17H2,(H2,27,32)(H,28,29)(H,30,31)/t23-/m0/s1
定義日:2011-09-30
最終更新日:2012-06-15
識別子（ID）:N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine
6PO
6PO
表記:9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-propoxy-9H-purin-2-amine
組成式:C13 H20 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1OCCC)N)CC3O
InChi:InChI=1S/C13H20N5O7P/c1-2-3-23-12-10-11(16-13(14)17-12)18(6-15-10)9-4-7(19)8(25-9)5-24-26(20,21)22/h6-9,19H,2-5H2,1H3,(H2,14,16,17)(H2,20,21,22)/t7-,8+,9+/m0/s1
定義日:2012-04-27
最終更新日:2012-06-15
識別子（ID）:9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-propoxy-9H-purin-2-amine
EHG
EHG
表記:9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(2-hydroxyethoxy)-9H-purin-2-amine
組成式:C12 H18 N5 O8 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1OCCO)N)CC3O
InChi:InChI=1S/C12H18N5O8P/c13-12-15-10-9(11(16-12)23-2-1-18)14-5-17(10)8-3-6(19)7(25-8)4-24-26(20,21)22/h5-8,18-19H,1-4H2,(H2,13,15,16)(H2,20,21,22)/t6-,7+,8+/m0/s1
定義日:2012-04-27
最終更新日:2012-06-15
識別子（ID）:9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(2-hydroxyethoxy)-9H-purin-2-amine
B01
B01
表記:D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide
組成式:C20 H23 Cl N4 O2
SMILES:O=C(NCc1nccc(Cl)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C20H23ClN4O2/c21-15-8-9-23-16(12-15)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1
定義日:2011-06-22
最終更新日:2012-06-15
識別子（ID）:D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide

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