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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
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
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
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
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
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
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
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
ZFB
ZFB
表記:(3R)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-OXO-4-PHENYLBUTANE-1-DIAZONIUM
組成式:C18 H18 N3 O3
SMILES:N#[N+]CC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m1/s1
定義日:2003-07-07
最終更新日:2012-01-05
識別子（ID）:(3R)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium
UDH
UDH
表記:6-AMINOHEXYL-URIDINE-C1,5'-DIPHOSPHATE
組成式:C15 H27 N3 O12 P2
SMILES:O=P(O)(OCCCCCCN)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
InChi:InChI=1S/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/t10-,12-,13-,14-/m1/s1
定義日:2004-07-07
最終更新日:2012-01-05
識別子（ID）:5'-O-[(R)-{[(S)-[(6-aminohexyl)oxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]uridine
ZID
ZID
表記:ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE
組成式:C27 H30 N8 O15 P2
SMILES:NC(=O)c1c[n+](ccc1C(=O)c2ccncc2)[CH]3O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1
定義日:1999-07-08
最終更新日:2012-01-05
識別子（ID）:[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4-pyridin-4-ylcarbonyl-pyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate
2PF
2PF
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pentafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
組成式:C36 H38 F5 N9 O16 P2
SMILES:Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8c(F)c(F)c(F)c(F)c8F
InChi:InChI=1S/C36H38F5N9O16P2/c1-11-3-14-15(4-12(11)2)50-19(53)5-13(20-21(37)23(39)25(41)24(40)22(20)38)36(50)33(46-35(58)47-34(36)57)48(14)6-16(51)27(54)17(52)7-63-67(59,60)66-68(61,62)64-8-18-28(55)29(56)32(65-18)49-10-45-26-30(42)43-9-44-31(26)49/h3-4,9-10,13,16-19,27-29,32,51-56H,5-8H2,1-2H3,(H,59,60)(H,61,62)(H2,42,43,44)(H,47,57,58)/t13-,16+,17-,18-,19-,27+,28-,29-,32-,36+/m1/s1
定義日:2010-01-10
最終更新日:2012-01-05
2XY
2XY
表記:N-[2-nitro-4-(trifluoromethyl)phenyl]morpholin-4-amine
組成式:C11 H12 F3 N3 O3
SMILES:[O-][N+](=O)c1cc(ccc1NN2CCOCC2)C(F)(F)F
InChi:InChI=1S/C11H12F3N3O3/c12-11(13,14)8-1-2-9(10(7-8)17(18)19)15-16-3-5-20-6-4-16/h1-2,7,15H,3-6H2
定義日:2008-10-31
最終更新日:2012-01-05
31U
31U
表記:D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
組成式:C19 H29 N5 O2
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)C(N)CC(C)C)CCC2
InChi:InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1
定義日:2008-05-07
最終更新日:2012-01-05
識別子（ID）:D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
32U
32U
表記:D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide
組成式:C22 H28 N5 O2
SMILES:O=C(NCc1ccc(C(=[NH2+])N)cc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+1/t18-,19+/m1/s1
定義日:2007-11-22
最終更新日:2012-01-05
識別子（ID）:D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide
MD1
MD1
表記:PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PTERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER GUANYLATE ESTER
組成式:C20 H26 N10 O13 P2 S2
SMILES:O=C2NC(=NC=1N=CC(NC=12)C(/S)=C(/S)C(O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(O)C5O)N
InChi:InChI=1S/C20H26N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4-7,10-11,18,25,31-33,46-47H,2-3H2,(H,36,37)(H,38,39)(H3,21,26,28,34)(H3,22,27,29,35)/b13-12-/t5-,6-,7-,10-,11-,18-/m1/s1
定義日:2003-09-29
最終更新日:2012-01-05
識別子（ID）:5'-O-[(S)-{[(R)-({(2R,3Z)-4-[(6R)-2-amino-4-oxo-3,4,5,6-tetrahydropteridin-6-yl]-2-hydroxy-3,4-disulfanylbut-3-en-1-yl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
1ZV
1ZV
表記:amino({3-[(3R,5R,14S,16S,21aR)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium
組成式:C30 H50 N7 O5
SMILES:O=C1N3C(C(=O)NC(C(=O)C(O)NCCCCCCCC(O)NC1CCc2ccccc2)CCCNC(=[NH2+])N)CCC3
InChi:InChI=1S/C30H49N7O5/c31-30(32)34-19-9-13-22-26(39)28(41)33-18-8-3-1-2-7-15-25(38)35-23(17-16-21-11-5-4-6-12-21)29(42)37-20-10-14-24(37)27(40)36-22/h4-6,11-12,22-25,28,33,35,38,41H,1-3,7-10,13-20H2,(H,36,40)(H4,31,32,34)/p+1/t22-,23+,24-,25+,28?/m0/s1
定義日:2008-08-27
最終更新日:2012-01-05
識別子（ID）:amino({3-[(3S,5R,14R,16R,21aS)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium

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