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JHG
JHG
表記:4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
組成式:C28 H31 F3 N4 O3 S
SMILES:O=S(=O)(N(C2C(NCc1ccc(cc1)C(F)(F)F)CNC2)CCCc3ccccc3)c4ccc(C(=O)N)cc4
InChi:InChI=1S/C28H31F3N4O3S/c29-28(30,31)23-12-8-21(9-13-23)17-34-25-18-33-19-26(25)35(16-4-7-20-5-2-1-3-6-20)39(37,38)24-14-10-22(11-15-24)27(32)36/h1-3,5-6,8-15,25-26,33-34H,4,7,16-19H2,(H2,32,36)/t25-,26-/m0/s1
定義日:2011-02-01
最終更新日:2012-01-13
識別子（ID）:4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
K0L
K0L
表記:(4-amino-2,6-dimethylphenoxy)acetic acid
組成式:C10 H13 N O3
SMILES:O=C(O)COc1c(cc(cc1C)N)C
InChi:InChI=1S/C10H13NO3/c1-6-3-8(11)4-7(2)10(6)14-5-9(12)13/h3-4H,5,11H2,1-2H3,(H,12,13)
定義日:2010-11-10
最終更新日:2012-01-13
識別子（ID）:(4-amino-2,6-dimethylphenoxy)acetic acid
VAS
VAS
表記:(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoic acid
組成式:C15 H29 N O3
SMILES:O=C(O)C(C(C)C)CC(O)C(N)CC1CCCCC1
InChi:InChI=1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1
定義日:1999-07-08
最終更新日:2012-01-11
識別子（ID）:(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(propan-2-yl)hexanoic acid
X97
X97
表記:3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione
組成式:C28 H32 N4 O4
SMILES:O=C(N1CCCC1)C5N(C(=O)CCCN4C(=O)C(c2ccccc2)(c3ccccc3)NC4=O)CCC5
InChi:InChI=1S/C28H32N4O4/c33-24(31-19-9-15-23(31)25(34)30-17-7-8-18-30)16-10-20-32-26(35)28(29-27(32)36,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-6,11-14,23H,7-10,15-20H2,(H,29,36)/t23-/m0/s1
定義日:2008-10-16
最終更新日:2012-01-11
識別子（ID）:3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione
X98
X98
表記:1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one
組成式:C26 H28 N4 O3
SMILES:O=C(N1CCCC1)C5N(C(=O)CCN3c4ccccc4N=C(c2ccccc2)C3=O)CCC5
InChi:InChI=1S/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2/t22-/m0/s1
定義日:2008-10-15
最終更新日:2012-01-11
識別子（ID）:1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one
TFN
TFN
表記:N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide
組成式:C24 H33 N5 O5 S
SMILES:O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)COC(C)(C)C)Cc2ccccc2
InChi:InChI=1S/C24H33N5O5S/c1-24(2,3)34-15-20(29-35(32,33)16-18-7-5-4-6-8-18)23(31)28-14-21(30)27-13-17-9-11-19(12-10-17)22(25)26/h4-12,20,29H,13-16H2,1-3H3,(H3,25,26)(H,27,30)(H,28,31)/t20-/m1/s1
定義日:2010-11-18
最終更新日:2012-01-11
識別子（ID）:N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide
PSS
PSS
表記:(2S)-2-[(3R)-3-benzyl-2-oxopiperazin-1-yl]hexanoic acid
組成式:C17 H24 N2 O3
SMILES:O=C(O)C(N1C(=O)C(NCC1)Cc2ccccc2)CCCC
InChi:InChI=1S/C17H24N2O3/c1-2-3-9-15(17(21)22)19-11-10-18-14(16(19)20)12-13-7-5-4-6-8-13/h4-8,14-15,18H,2-3,9-12H2,1H3,(H,21,22)/t14-,15+/m1/s1
定義日:1999-07-08
最終更新日:2012-01-11
識別子（ID）:(2S)-2-[(3R)-3-benzyl-2-oxopiperazin-1-yl]hexanoic acid
0P0
0P0
表記:N-[(4R)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine
組成式:C10 H18 N3 O6 S
SMILES:O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)[NH3+])CS
InChi:InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1
別名:glutathione
定義日:2008-11-13
最終更新日:2012-01-11
識別子（ID）:N-[(4S)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine
19U
19U
表記:1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide
組成式:C16 H22 Cl N3 O2
SMILES:O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC)CCC2
InChi:InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1
定義日:2008-01-17
最終更新日:2012-01-11
識別子（ID）:1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide
ZXZ
ZXZ
表記:1,4-dimethylquinolin-2(1H)-one
組成式:C11 H11 N O
SMILES:O=C2C=C(c1c(cccc1)N2C)C
InChi:InChI=1S/C11H11NO/c1-8-7-11(13)12(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:1,4-dimethylquinolin-2(1H)-one
TX2
TX2
表記:5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
組成式:C12 H20 N3 O7 P S
SMILES:O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS
InChi:InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10+/m0/s1
定義日:2009-10-01
最終更新日:2012-01-06
識別子（ID）:5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
YTR
YTR
表記:7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
組成式:C13 H15 N O3
SMILES:O=C2C=C(c1c(c(OC)c(OC)cc1)N2C)C
InChi:InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)12-9(8)5-6-10(16-3)13(12)17-4/h5-7H,1-4H3
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
VAP
VAP
表記:6,7,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one
組成式:C14 H17 N O4
SMILES:O=C2C=C(c1c(c(OC)c(OC)c(OC)c1)N2C)C
InChi:InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)12-9(8)7-10(17-3)13(18-4)14(12)19-5/h6-7H,1-5H3
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:6,7,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one
087
087
表記:2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide
組成式:C17 H18 Cl3 N5 O2
SMILES:Clc1c(Cl)c(nc1C(=O)NC3CCN(c2nc(Cl)cc(C(=O)N)c2)CC3)C
InChi:InChI=1S/C17H18Cl3N5O2/c1-8-13(19)14(20)15(22-8)17(27)23-10-2-4-25(5-3-10)12-7-9(16(21)26)6-11(18)24-12/h6-7,10,22H,2-5H2,1H3,(H2,21,26)(H,23,27)
定義日:2011-10-12
最終更新日:2012-01-06
識別子（ID）:2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide
08B
08B
表記:4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
組成式:C16 H18 Br N5 O3
SMILES:Brc1cc(nc1C)C(=O)NC3CCN(c2ncccc2[N+]([O-])=O)CC3
InChi:InChI=1S/C16H18BrN5O3/c1-10-12(17)9-13(19-10)16(23)20-11-4-7-21(8-5-11)15-14(22(24)25)3-2-6-18-15/h2-3,6,9,11,19H,4-5,7-8H2,1H3,(H,20,23)
定義日:2011-10-12
最終更新日:2012-01-06
識別子（ID）:4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
08W
08W
表記:N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide
組成式:C15 H13 F3 N6 O5 S
SMILES:O=C(NC)c3ncn(c2c(cc1c(C(=O)N(C(=O)N1)NS(=O)(=O)C)c2)C(F)(F)F)c3
InChi:InChI=1S/C15H13F3N6O5S/c1-19-12(25)10-5-23(6-20-10)11-3-7-9(4-8(11)15(16,17)18)21-14(27)24(13(7)26)22-30(2,28)29/h3-6,22H,1-2H3,(H,19,25)(H,21,27)
定義日:2011-10-26
最終更新日:2012-01-06
識別子（ID）:N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide
0CK
0CK
表記:4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
組成式:C19 H20 F N5
SMILES:Fc4ccc(c1ncn(c1c2nc(ncc2)N)C3CCCCC3)cc4
InChi:InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)
定義日:2011-12-08
最終更新日:2012-01-06
識別子（ID）:4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
KPG
KPG
表記:[(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate
組成式:C6 H13 O10 P
SMILES:OC(O)[CH](O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O
InChi:InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h3-6,8-12H,1H2,(H2,13,14,15)/t3-,4+,5+/m1/s1
定義日:2011-03-01
最終更新日:2012-01-06
識別子（ID）:[(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate
LL3
LL3
表記:2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
組成式:C19 H19 N3 O2 S
SMILES:O=C(N3CCC(c1onc(n1)c2sccc2)CC3)Cc4ccccc4
InChi:InChI=1S/C19H19N3O2S/c23-17(13-14-5-2-1-3-6-14)22-10-8-15(9-11-22)19-20-18(21-24-19)16-7-4-12-25-16/h1-7,12,15H,8-11,13H2
定義日:2010-12-21
最終更新日:2012-01-06
識別子（ID）:2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
M42
M42
表記:6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
組成式:C11 H9 N O3
SMILES:O=C1C=C(c3c(N1)c2OCOc2cc3)C
InChi:InChI=1S/C11H9NO3/c1-6-4-9(13)12-10-7(6)2-3-8-11(10)15-5-14-8/h2-4H,5H2,1H3,(H,12,13)
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
A2Z
A2Z
表記:6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
組成式:C12 H11 N O3
SMILES:O=C1C=C(c3c(N1C)c2OCOc2cc3)C
InChi:InChI=1S/C12H11NO3/c1-7-5-10(14)13(2)11-8(7)3-4-9-12(11)16-6-15-9/h3-5H,6H2,1-2H3
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
A7B
A7B
表記:8-methoxy-4-methylquinolin-2(1H)-one
組成式:C11 H11 N O2
SMILES:O=C2C=C(c1c(c(OC)ccc1)N2)C
InChi:InChI=1S/C11H11NO2/c1-7-6-10(13)12-11-8(7)4-3-5-9(11)14-2/h3-6H,1-2H3,(H,12,13)
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:8-methoxy-4-methylquinolin-2(1H)-one
CX2
CX2
表記:2'-deoxy-5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}cytidine
組成式:C11 H19 N4 O6 P S
SMILES:O=P(O)(OCC2OC(N1C(=O)N=C(N)C=C1)CC2O)NCCS
InChi:InChI=1S/C11H19N4O6PS/c12-9-1-3-15(11(17)14-9)10-5-7(16)8(21-10)6-20-22(18,19)13-2-4-23/h1,3,7-8,10,16,23H,2,4-6H2,(H2,12,14,17)(H2,13,18,19)/t7-,8+,10+/m0/s1
定義日:2009-10-01
最終更新日:2012-01-06
識別子（ID）:2'-deoxy-5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}cytidine
HGZ
HGZ
表記:6,7,8-trimethoxy-4-methylquinolin-2(1H)-one
組成式:C13 H15 N O4
SMILES:O=C2C=C(c1c(c(OC)c(OC)c(OC)c1)N2)C
InChi:InChI=1S/C13H15NO4/c1-7-5-10(15)14-11-8(7)6-9(16-2)12(17-3)13(11)18-4/h5-6H,1-4H3,(H,14,15)
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:6,7,8-trimethoxy-4-methylquinolin-2(1H)-one
EWQ
EWQ
表記:6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
組成式:C13 H15 N O3
SMILES:O=C2C=C(c1c(c(OC)cc(OC)c1)N2C)C
InChi:InChI=1S/C13H15NO3/c1-8-5-12(15)14(2)13-10(8)6-9(16-3)7-11(13)17-4/h5-7H,1-4H3
定義日:2010-06-11
最終更新日:2012-01-06
識別子（ID）:6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one

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