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LZQ
LZQ
表記:4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid
組成式:C24 H21 N O4
SMILES:O=C(O)C(=O)CC(=O)c3cc(N(Cc1ccccc1)Cc2ccccc2)ccc3
InChi:InChI=1S/C24H21NO4/c26-22(15-23(27)24(28)29)20-12-7-13-21(14-20)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-14H,15-17H2,(H,28,29)
定義日:2008-09-04
最終更新日:2011-06-04
識別子（ID）:4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid
M03
M03
表記:1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
組成式:C18 H20 Cl N5
SMILES:Clc1ccc(cc1)C4(CCN(c2ncnc3c2ccn3)CC4)CN
InChi:InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
定義日:2008-02-08
最終更新日:2011-06-04
識別子（ID）:1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
M04
M04
表記:1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
組成式:C19 H22 Cl N5
SMILES:Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)CN
InChi:InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
定義日:2008-02-08
最終更新日:2011-06-04
識別子（ID）:1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
M05
M05
表記:4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
組成式:C18 H21 Cl N5
SMILES:Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[NH3+]
InChi:InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1
定義日:2008-02-08
最終更新日:2011-06-04
識別子（ID）:4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
2SC
2SC
表記:(5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol
組成式:C19 H17 N5 O
SMILES:n1c(cc(n2ncc(c12)CO)NCc3cccnc3)c4ccccc4
InChi:InChI=1S/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2
定義日:2007-09-20
最終更新日:2011-06-04
識別子（ID）:{5-phenyl-7-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}methanol
2SK
2SK
表記:(1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL
組成式:C13 H19 N O3 S
SMILES:OC2C(O)C(NCc1ccccc1)C(SC)C2O
InChi:InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1
定義日:2006-01-24
最終更新日:2011-06-04
識別子（ID）:(1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol
2SM
2SM
表記:methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
組成式:C14 H14 N4 O5 S
SMILES:O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2C(=O)OC
InChi:InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20)
定義日:2008-10-06
最終更新日:2011-06-04
識別子（ID）:methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
2ST
2ST
表記:5-METHYL-2'-SE-METHYL-2'-SELENOURIDINE 5'-(DIHYDROGEN PHOSPHATE)
組成式:C11 H17 N2 O8 P Se
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2[Se]C)COP(=O)(O)O
InChi:InChI=1S/C11H17N2O8PSe/c1-5-3-13(11(16)12-9(5)15)10-8(23-2)7(14)6(21-10)4-20-22(17,18)19/h3,6-8,10,14H,4H2,1-2H3,(H,12,15,16)(H2,17,18,19)/t6-,7-,8-,10-/m1/s1
定義日:2006-06-16
最終更新日:2011-06-04
識別子（ID）:5-methyl-2'-Se-methyl-2'-selenouridine 5'-(dihydrogen phosphate)
2T0
2T0
表記:2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate
組成式:C11 H11 N2 O4 P S
SMILES:O=P(O)(O)Oc3ccc2c(c1nc(sc1CC2)N)c3
InChi:InChI=1S/C11H11N2O4PS/c12-11-13-10-8-5-7(17-18(14,15)16)3-1-6(8)2-4-9(10)19-11/h1,3,5H,2,4H2,(H2,12,13)(H2,14,15,16)
定義日:2009-05-11
最終更新日:2011-06-04
識別子（ID）:2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate
2T1
2T1
表記:2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
組成式:C20 H19 F3 N2 O3
SMILES:O=C(Nc1ccccc1C(=O)O)N3CCC(c2ccccc2C(F)(F)F)CC3
InChi:InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)
定義日:2009-01-05
最終更新日:2011-06-04
識別子（ID）:2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
2T3
2T3
表記:(2R,3R)-4-ANILINO-2,3-DIHYDROXY-4-OXOBUTANOIC ACID
組成式:C10 H11 N O5
SMILES:O=C(Nc1ccccc1)C(O)C(O)C(=O)O
InChi:InChI=1S/C10H11NO5/c12-7(8(13)10(15)16)9(14)11-6-4-2-1-3-5-6/h1-5,7-8,12-13H,(H,11,14)(H,15,16)/t7-,8-/m1/s1
定義日:2007-03-14
最終更新日:2011-06-04
識別子（ID）:(2R,3R)-2,3-dihydroxy-4-oxo-4-(phenylamino)butanoic acid
2T4
2T4
表記:{[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
組成式:C11 H11 N2 O4 P S
SMILES:O=P(O)(O)COc1c2c(ccc1)Cc3sc(nc23)N
InChi:InChI=1S/C11H11N2O4PS/c12-11-13-10-8(19-11)4-6-2-1-3-7(9(6)10)17-5-18(14,15)16/h1-3H,4-5H2,(H2,12,13)(H2,14,15,16)
定義日:2009-10-22
最終更新日:2011-06-04
識別子（ID）:{[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
2T5
2T5
表記:[(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphonic acid
組成式:C11 H10 N O4 P S
SMILES:O=P(O)(O)COc1c2c(ccc1)Cc3scnc23
InChi:InChI=1S/C11H10NO4PS/c13-17(14,15)6-16-8-3-1-2-7-4-9-11(10(7)8)12-5-18-9/h1-3,5H,4,6H2,(H2,13,14,15)
定義日:2009-10-22
最終更新日:2011-06-04
識別子（ID）:[(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphonic acid
2T6
2T6
表記:{[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
組成式:C12 H11 N2 O5 P S
SMILES:O=P(O)(O)COc1c2c(c(C(=O)N)cc1)Cc3scnc23
InChi:InChI=1S/C12H11N2O5PS/c13-12(15)6-1-2-8(19-5-20(16,17)18)10-7(6)3-9-11(10)14-4-21-9/h1-2,4H,3,5H2,(H2,13,15)(H2,16,17,18)
定義日:2009-10-22
最終更新日:2011-06-04
識別子（ID）:{[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
2TB
2TB
表記:1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE
組成式:C6 H16 N2 O3
SMILES:OC1C([NH3+])CC(C(O)C1O)[NH3+]
InChi:InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6-
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diaminium
M1B
M1B
表記:2-{3'-[AMINO(IMINO)METHYL]BIPHENYL-4-YL}-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE
組成式:C21 H18 N6
SMILES:[N@H]=C(N)c1cc(ccc1)c4ccc(c3nc2cc(ccc2n3)C(=[N@H])N)cc4
InChi:InChI=1S/C21H18N6/c22-19(23)15-3-1-2-14(10-15)12-4-6-13(7-5-12)21-26-17-9-8-16(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)
定義日:2006-08-25
最終更新日:2011-06-04
識別子（ID）:2-(3'-carbamimidoylbiphenyl-4-yl)-1H-benzimidazole-5-carboximidamide
2TH
2TH
表記:2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
組成式:C16 H13 Cl N2 O2 S
SMILES:Clc2sc1nc(cc1c2)C(=O)NC4Cc3ccccc3C4O
InChi:InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1
定義日:2006-04-07
最終更新日:2011-06-04
識別子（ID）:2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
M1G
M1G
表記:3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-10-ONE-5'-MONOPHOSPHATE
組成式:C13 H14 N5 O7 P
SMILES:O=C2c3ncn(c3N=C1N=CC=CN12)C4OC(C(O)C4)COP(=O)(O)O
InChi:InChI=1S/C13H14N5O7P/c19-7-4-9(25-8(7)5-24-26(21,22)23)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)20/h1-3,6-9,19H,4-5H2,(H2,21,22,23)/t7-,8+,9+/m0/s1
定義日:2001-10-09
最終更新日:2011-06-04
識別子（ID）:3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)pyrimido[1,2-a]purin-10(3H)-one
M22
M22
表記:3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile
組成式:C21 H13 Cl2 N3 O2
SMILES:N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ccccc12)c3)cc(Cl)c4
InChi:InChI=1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)
定義日:2008-02-07
最終更新日:2011-06-04
識別子（ID）:3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile
M24
M24
表記:5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine
組成式:C25 H21 F N7 O9 P
SMILES:O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OC(=O)c4cccc(c4)c5nc(on5)c6ccccc6F
InChi:InChI=1S/C25H21FN7O9P/c26-15-7-2-1-6-14(15)23-31-21(32-41-23)12-4-3-5-13(8-12)25(36)42-43(37,38)39-9-16-18(34)19(35)24(40-16)33-11-30-17-20(27)28-10-29-22(17)33/h1-8,10-11,16,18-19,24,34-35H,9H2,(H,37,38)(H2,27,28,29)/t16-,18-,19-,24-/m1/s1
定義日:2009-07-29
最終更新日:2011-06-04
識別子（ID）:5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine
M2G
M2G
表記:N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE
組成式:C12 H18 N5 O8 P
SMILES:O=C1c2ncn(c2N=C(N(C)C)N1)C3OC(C(O)C3O)COP(=O)(O)O
InChi:InChI=1S/C12H18N5O8P/c1-16(2)12-14-9-6(10(20)15-12)13-4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,3H2,1-2H3,(H,14,15,20)(H2,21,22,23)/t5-,7-,8-,11-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N,N-dimethylguanosine 5'-(dihydrogen phosphate)
2UN
2UN
表記:{4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID
組成式:C19 H21 N O7 S
SMILES:O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)OC)(C(=O)OC)Cc2ccccc2
InChi:InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
定義日:2006-05-16
最終更新日:2011-06-04
識別子（ID）:{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
M2T
M2T
表記:5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine
組成式:C12 H19 N5 O3 S
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS(C)C)N
InChi:InChI=1S/C12H19N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19,21H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
定義日:2009-04-15
最終更新日:2011-06-04
識別子（ID）:5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine
M33
M33
表記:5'-O-[(S)-hydroxy{[(S)-hydroxy(methyl)phosphoryl]oxy}phosphoryl]adenosine
組成式:C11 H17 N5 O9 P2
SMILES:O=P(O)(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
InChi:InChI=1S/C11H17N5O9P2/c1-26(19,20)25-27(21,22)23-2-5-7(17)8(18)11(24-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H,21,22)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
定義日:2007-11-05
最終更新日:2011-06-04
識別子（ID）:5'-O-[(S)-hydroxy{[(S)-hydroxy(methyl)phosphoryl]oxy}phosphoryl]adenosine
M35
M35
表記:1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
組成式:C25 H20 F4 N4 O3 S
SMILES:O=S(=O)(c1ccccc1c2ccc(c(F)c2)NC(=O)c4cc(nn4c3cccc(c3)CN)C(F)(F)F)C
InChi:InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
定義日:2010-03-14
最終更新日:2011-06-04
識別子（ID）:1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

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