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A3P
A3P
表記:ADENOSINE-3'-5'-DIPHOSPHATE
組成式:C10 H15 N5 O10 P2
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)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 3',5'-bis(dihydrogen phosphate)
A3T
A3T
表記:3'-deoxy-3'-(L-threonylamino)adenosine
組成式:C14 H21 N7 O5
SMILES:O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)C(O)C
InChi:InChI=1S/C14H21N7O5/c1-5(23)7(15)13(25)20-8-6(2-22)26-14(10(8)24)21-4-19-9-11(16)17-3-18-12(9)21/h3-8,10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,8-,10-,14-/m1/s1
定義日:2010-11-18
最終更新日:2011-06-04
識別子（ID）:3'-deoxy-3'-(L-threonylamino)adenosine
A40
A40
表記:N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE
組成式:C11 H17 N6 O6 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(nc(nc12)NC)N)CC3O
InChi:InChI=1S/C11H17N6O6P/c1-13-11-15-9(12)8-10(16-11)17(4-14-8)7-2-5(18)6(23-7)3-22-24(19,20)21/h4-7,18H,2-3H2,1H3,(H2,19,20,21)(H3,12,13,15,16)/t5-,6+,7+/m0/s1
定義日:1995-01-15
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-2-(methylamino)adenosine 5'-(dihydrogen phosphate)
A41
A41
表記:5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID
組成式:C14 H13 N O4 S
SMILES:O=S(=O)(Nc1ccc(cc1C(=O)O)C)c2ccccc2
InChi:InChI=1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)
定義日:2005-03-04
最終更新日:2011-06-04
識別子（ID）:5-methyl-2-[(phenylsulfonyl)amino]benzoic acid
A43
A43
表記:3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
組成式:C10 H15 N6 O5 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3N
InChi:InChI=1S/C10H15N6O5P/c11-5-1-7(21-6(5)2-20-22(17,18)19)16-4-15-8-9(12)13-3-14-10(8)16/h3-7H,1-2,11H2,(H2,12,13,14)(H2,17,18,19)/t5-,6+,7+/m0/s1
定義日:1998-01-28
最終更新日:2011-06-04
識別子（ID）:3'-amino-2',3'-dideoxyadenosine 5'-(dihydrogen phosphate)
A45
A45
表記:3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
組成式:C11 H8 N6 O3
SMILES:O=C(O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N
InChi:InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)
定義日:2003-12-19
最終更新日:2011-06-04
識別子（ID）:3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid
A46
A46
表記:5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
組成式:C17 H15 Cl N2 O3
SMILES:Clc1cc2c(cc1)nc(c2)C(=O)Nc3ccc(cc3)C(O)CO
InChi:InChI=1S/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/t16-/m0/s1
定義日:2007-10-18
最終更新日:2011-06-04
識別子（ID）:5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
A47
A47
表記:N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE
組成式:C11 H16 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2ncnc1NOC)CC3O
InChi:InChI=1S/C11H16N5O7P/c1-21-15-10-9-11(13-4-12-10)16(5-14-9)8-2-6(17)7(23-8)3-22-24(18,19)20/h4-8,17H,2-3H2,1H3,(H,12,13,15)(H2,18,19,20)/t6-,7+,8+/m0/s1
定義日:2000-02-16
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-N-methoxyadenosine 5'-(dihydrogen phosphate)
A4C
A4C
表記:9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ETHYL]ACRIDINE-4-CARBOXAMIDE}
組成式:C42 H50 N8 O2
SMILES:O=C(NCCN(C)C)c3c2nc1c(cccc1)c(c2ccc3)NCCCCCCNc4c6c(nc5c4cccc5C(=O)NCCN(C)C)cccc6
InChi:InChI=1S/C42H50N8O2/c1-49(2)27-25-45-41(51)33-19-13-17-31-37(29-15-7-9-21-35(29)47-39(31)33)43-23-11-5-6-12-24-44-38-30-16-8-10-22-36(30)48-40-32(38)18-14-20-34(40)42(52)46-26-28-50(3)4/h7-10,13-22H,5-6,11-12,23-28H2,1-4H3,(H,43,47)(H,44,48)(H,45,51)(H,46,52)
定義日:2006-04-17
最終更新日:2011-06-04
識別子（ID）:9,9'-(hexane-1,6-diyldiimino)bis{N-[2-(dimethylamino)ethyl]acridine-4-carboxamide}
A4L
A4L
表記:9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMINO-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL)AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXYL)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM
組成式:C46 H73 Cl N11 O7
SMILES:O=CC(NNC(C(=O)NC(C(=O)C(=O)C(NC(=O)C(NC(=O)C)CCCCNc2c1cc(OC)ccc1[nH+]c3c2ccc(Cl)c3)CCCCN)CCCCN)CCCCN)CCCCN
InChi:InChI=1S/C46H72ClN11O7/c1-30(60)53-39(16-7-12-26-52-42-34-20-18-31(47)27-41(34)54-36-21-19-33(65-2)28-35(36)42)45(63)55-37(14-4-9-23-49)43(61)44(62)38(15-5-10-24-50)56-46(64)40(17-6-11-25-51)58-57-32(29-59)13-3-8-22-48/h18-21,27-29,32,37-40,57-58H,3-17,22-26,48-51H2,1-2H3,(H,52,54)(H,53,60)(H,55,63)(H,56,64)/p+1/t32?,37?,38?,39-,40?/m1/s1
定義日:2004-10-26
最終更新日:2011-06-04
識別子（ID）:N~2~-acetyl-N-[8-amino-4-({6-amino-2-[2-(5-amino-1-formylpentyl)hydrazino]hexanoyl}amino)-1-(4-aminobutyl)-2,3-dioxooctyl]-N~6~-(6-chloro-2-methoxyacridinium-9-yl)-D-lysinamide
M80
M80
表記:3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHENYL]PROPANOIC ACID
組成式:C26 H26 N2 O5
SMILES:O=C(O)CCc1ccc(cc1)NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3
InChi:InChI=1S/C26H26N2O5/c29-24(30)16-13-19-11-14-22(15-12-19)27-25(31)23(17-20-7-3-1-4-8-20)28-26(32)33-18-21-9-5-2-6-10-21/h1-12,14-15,23H,13,16-18H2,(H,27,31)(H,28,32)(H,29,30)/t23-/m0/s1
定義日:2010-03-31
最終更新日:2011-06-04
識別子（ID）:3-[4-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)phenyl]propanoic acid
M84
M84
表記:3-{4-[(PHENYLCARBONYL)AMINO]PHENYL}PROPANOIC ACID
組成式:C16 H15 N O3
SMILES:O=C(Nc1ccc(cc1)CCC(=O)O)c2ccccc2
InChi:InChI=1S/C16H15NO3/c18-15(19)11-8-12-6-9-14(10-7-12)17-16(20)13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,17,20)(H,18,19)
定義日:2010-03-31
最終更新日:2011-06-04
識別子（ID）:3-{4-[(phenylcarbonyl)amino]phenyl}propanoic acid
A51
A51
表記:(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
組成式:C11 H11 N O2
SMILES:O=C/2OCCC2=CNc1ccccc1
InChi:InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+
定義日:2007-06-28
最終更新日:2011-06-04
識別子（ID）:(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
A53
A53
表記:5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE
組成式:C29 H25 N5 O2
SMILES:O=C3C(=Cc1cccn1)/c2cc(ccc2N3)c6cc(OCC(N)Cc5c4ccccc4nc5)cnc6
InChi:InChI=1S/C29H25N5O2/c30-21(10-20-15-33-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(35)34-28)13-22-4-3-9-32-22/h1-9,11-16,21,32-33H,10,17,30H2,(H,34,35)/b26-13-/t21-/m0/s1
定義日:2006-04-05
最終更新日:2011-06-04
識別子（ID）:(3Z)-5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-3-(1H-pyrrol-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
A55
A55
表記:N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE
組成式:C15 H14 F2 N4 O2
SMILES:O=C(NCCC2N=C(N)c1c(F)ccc(F)c1N2)c3ccoc3
InChi:InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1
定義日:2005-12-05
最終更新日:2011-06-04
識別子（ID）:N-{2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl}furan-3-carboxamide
A56
A56
表記:6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
組成式:C13 H10 Br N5
SMILES:Brc3c(c1nc(nc(n1)N)N)cc2ccccc2c3
InChi:InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)
定義日:2007-06-27
最終更新日:2011-06-04
識別子（ID）:6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine
M8E
M8E
表記:5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine
組成式:C17 H27 N7 O4
SMILES:n2c1c(ncnc1n(c2C=C)C3OC(C(O)C3O)CN(CCCCON)C)N
InChi:InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1
定義日:2008-07-31
最終更新日:2011-06-04
識別子（ID）:5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine
A5A
A5A
表記:'5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
組成式:C13 H19 N7 O7 S
SMILES:O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C
InChi:InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
定義日:2003-01-08
最終更新日:2011-06-04
識別子（ID）:5'-O-(L-alanylsulfamoyl)adenosine
A5D
A5D
表記:(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol
組成式:C17 H19 N5 O3 S2
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSSCc4ccccc4)N
InChi:InChI=1S/C17H19N5O3S2/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(24)13(23)11(25-17)7-27-26-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
定義日:2009-08-19
最終更新日:2011-06-04
識別子（ID）:(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol (non-preferred name)
M8M
M8M
表記:5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
組成式:C14 H23 N7 O4
SMILES:n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(CCON)C)N
InChi:InChI=1S/C14H23N7O4/c1-7-19-9-12(15)17-6-18-13(9)21(7)14-11(23)10(22)8(25-14)5-20(2)3-4-24-16/h6,8,10-11,14,22-23H,3-5,16H2,1-2H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1
定義日:2008-07-31
最終更新日:2011-06-04
識別子（ID）:5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
A5M
A5M
表記:2'-AMINE-CYTIDINE-5'-MONOPHOSPHATE
組成式:C9 H15 N4 O7 P
SMILES:O=C1N=C(N)C=CN1C2OC(C(O)C2N)COP(=O)(O)O
InChi:InChI=1S/C9H15N4O7P/c10-5-1-2-13(9(15)12-5)8-6(11)7(14)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,14H,3,11H2,(H2,10,12,15)(H2,16,17,18)/t4-,6-,7?,8-/m1/s1
定義日:2005-03-10
最終更新日:2011-06-04
識別子（ID）:2'-amino-2'-deoxycytidine 5'-(dihydrogen phosphate)
A5O
A5O
表記:ADENINE ARABINOSE-5'-PHOSPHATE
組成式:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1
定義日:2009-10-09
最終更新日:2011-06-04
識別子（ID）:9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine
A5T
A5T
表記:(1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
組成式:C33 H32 Cl3 F2 N3 O2
SMILES:Clc1cccc(c1Cl)CN(C(=O)C4=C(c2ccc(cc2)CCCOc3c(F)ccc(F)c3Cl)CC5NC4CNC5)C6CC6
InChi:InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/m1/s1
定義日:2009-02-18
最終更新日:2011-06-04
識別子（ID）:(1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
M97
M97
表記:1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium
組成式:C23 H16 N3 O2
SMILES:O=C6NC(=O)C(C=3c1c2c(ccc1)ccc[n+]2C=3)C6c4cnc5ccccc45
InChi:InChI=1S/C23H15N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-12,19-20,24H/p+1/t19-,20-/m0/s1
定義日:2011-04-12
最終更新日:2011-06-04
識別子（ID）:1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium
A6D
A6D
表記:(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol
組成式:C17 H18 N6 O5 S2
SMILES:[O-][N+](=O)c1cccc(c1)CSSCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:InChI=1S/C17H18N6O5S2/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(25)13(24)11(28-17)6-30-29-5-9-2-1-3-10(4-9)23(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
定義日:2009-08-19
最終更新日:2011-06-04
識別子（ID）:(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol (non-preferred name)

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