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6AI
6AI
表記:1H-indazol-6-amine
組成式:C7 H7 N3
SMILES:n2cc1ccc(cc1n2)N
InChi:InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)
定義日:2011-03-22
最終更新日:2012-03-16
識別子（ID）:1H-indazol-6-amine
YEX
YEX
表記:5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
組成式:C15 H12 N4 O
SMILES:O=C1N2c4c(C(=CC2=NN1)C)ccc(c3cccn3)c4
InChi:InChI=1S/C15H12N4O/c1-9-7-14-17-18-15(20)19(14)13-8-10(4-5-11(9)13)12-3-2-6-16-12/h2-8,16H,1H3,(H,18,20)
定義日:2011-03-31
最終更新日:2012-03-09
識別子（ID）:5-methyl-8-(1H-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
XHP
XHP
表記:2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one
組成式:C7 H7 N5 O
SMILES:O=C1C2=NC(=C)CN=C2N=C(N)N1
InChi:InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h1-2H2,(H3,8,9,11,12,13)
定義日:2011-10-12
最終更新日:2012-03-09
識別子（ID）:2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one
UW9
UW9
表記:1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C24 H30 N6 O
SMILES:n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC(N(C)C)C(C)C)N
InChi:InChI=1S/C24H30N6O/c1-6-31-19-10-9-16-11-18(8-7-17(16)12-19)22-21-23(25)26-14-27-24(21)30(28-22)13-20(15(2)3)29(4)5/h7-12,14-15,20H,6,13H2,1-5H3,(H2,25,26,27)/t20-/m1/s1
定義日:2011-12-23
最終更新日:2012-03-09
識別子（ID）:1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
AOC
AOC
表記:5'-O-prop-2-yn-1-yladenosine
組成式:C13 H15 N5 O4
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)COCC#C)N
InChi:InChI=1S/C13H15N5O4/c1-2-3-21-4-7-9(19)10(20)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
定義日:2012-01-05
最終更新日:2012-03-09
識別子（ID）:5'-O-prop-2-yn-1-yladenosine
XTZ
XTZ
表記:4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide
組成式:C16 H16 N8 O3 S2
SMILES:O=S(=O)(Nc1nccs1)c4ccc(NCC3=NC2=C(N=C(N)NC2=O)NC3)cc4
InChi:InChI=1S/C16H16N8O3S2/c17-15-22-13-12(14(25)23-15)21-10(8-20-13)7-19-9-1-3-11(4-2-9)29(26,27)24-16-18-5-6-28-16/h1-6,19H,7-8H2,(H,18,24)(H4,17,20,22,23,25)
定義日:2011-10-14
最終更新日:2012-03-09
識別子（ID）:4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide
C4Q
C4Q
表記:4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
組成式:C18 H27 N5
SMILES:n2c1c(cccc1)c(cc2)CN3CCNCCNCCNCC3
InChi:InChI=1S/C18H27N5/c1-2-4-18-17(3-1)16(5-6-22-18)15-23-13-11-20-9-7-19-8-10-21-12-14-23/h1-6,19-21H,7-15H2
定義日:2012-01-24
最終更新日:2012-03-09
識別子（ID）:4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
AXW
AXW
表記:6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式:C20 H27 F N4 O
SMILES:Fc1ccccc1CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C20H27FN4O/c1-14-8-17(25-20(22)9-14)10-16-12-24-13-19(16)26-7-6-23-11-15-4-2-3-5-18(15)21/h2-5,8-9,16,19,23-24H,6-7,10-13H2,1H3,(H2,22,25)/t16-,19+/m0/s1
定義日:2011-10-18
最終更新日:2012-03-09
識別子（ID）:6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
C88
C88
表記:3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C19 H24 N6 O
SMILES:n1c(c2c(nc1)n(nc2c3ccc(OC)c(c3)C)CC4CCNCC4)N
InChi:InChI=1S/C19H24N6O/c1-12-9-14(3-4-15(12)26-2)17-16-18(20)22-11-23-19(16)25(24-17)10-13-5-7-21-8-6-13/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H2,20,22,23)
定義日:2011-12-23
最終更新日:2012-03-09
識別子（ID）:3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
TQ1
TQ1
表記:5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE
組成式:C15 H12 N4 O2
SMILES:O=C1N2c4c(C(=CC2=NN1)CO)ccc(c3cccn3)c4
InChi:InChI=1S/C15H12N4O2/c20-8-10-7-14-17-18-15(21)19(14)13-6-9(3-4-11(10)13)12-2-1-5-16-12/h1-7,16,20H,8H2,(H,18,21)
定義日:2011-03-30
最終更新日:2012-03-09
識別子（ID）:5-(hydroxymethyl)-8-(1H-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
B5A
B5A
表記:1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C11 H16 N6
SMILES:n1c(c2c(nc1)n(nc2)CC3CCNCC3)N
InChi:InChI=1S/C11H16N6/c12-10-9-5-16-17(11(9)15-7-14-10)6-8-1-3-13-4-2-8/h5,7-8,13H,1-4,6H2,(H2,12,14,15)
定義日:2011-12-22
最終更新日:2012-03-09
識別子（ID）:1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
B6A
B6A
表記:[2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl](phenyl)methanone
組成式:C20 H22 N4 O
SMILES:O=C(c1ccc2nc(N)n(c2c1)CC3CCNCC3)c4ccccc4
InChi:InChI=1S/C20H22N4O/c21-20-23-17-7-6-16(19(25)15-4-2-1-3-5-15)12-18(17)24(20)13-14-8-10-22-11-9-14/h1-7,12,14,22H,8-11,13H2,(H2,21,23)
定義日:2011-12-22
最終更新日:2012-03-09
識別子（ID）:[2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl](phenyl)methanone
TXA
TXA
表記:threonylcarbamoyladenylate
組成式:C15 H21 N6 O11 P
SMILES:O=C(O)C(NC(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C
InChi:InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1
定義日:2012-03-07
最終更新日:2012-03-09
識別子（ID）:(3R,7S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3-hydroxy-7-[(1R)-1-hydroxyethyl]-5-oxo-2,4-dioxa-6-aza-3-phosphaoctan-8-oic acid 3-oxide (non-preferred name)
CXW
CXW
表記:2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol
組成式:C20 H28 N4 O2
SMILES:O(CCNCc1ccccc1O)C2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/m0/s1
定義日:2011-10-18
最終更新日:2012-03-09
識別子（ID）:2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol
0GX
0GX
表記:{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone
組成式:C23 H28 Br F N2 O2 S
SMILES:Fc1ccc(cc1C3CC4N(C(=O)c2sc(OCCC)c(Br)c2C)C(C3)CC4)CN
InChi:InChI=1S/C23H28BrFN2O2S/c1-3-8-29-23-20(24)13(2)21(30-23)22(28)27-16-5-6-17(27)11-15(10-16)18-9-14(12-26)4-7-19(18)25/h4,7,9,15-17H,3,5-6,8,10-12,26H2,1-2H3/t15-,16-,17+
定義日:2012-01-13
最終更新日:2012-03-09
識別子（ID）:{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone
0H2
0H2
表記:[1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium
組成式:C20 H19 N3 O2 Ru S4
SMILES:O=C2c1cc7c(cc1C(=O)N2)c3ccccn3[Ru]576(/N=C=S)S4CCS6CCS5CC4
InChi:InChI=1S/C13H7N2O2.C6H12S3.CNS.Ru/c16-12-9-5-4-8(7-10(9)13(17)15-12)11-3-1-2-6-14-11
定義日:2012-01-17
最終更新日:2012-03-09
識別子（ID）:[1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium
0LX
0LX
表記:(2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
組成式:C22 H28 F2 N2 O3
SMILES:Fc1ccc(cc1)CNCCCCC(C(=O)NO)CC(OC)c2ccc(F)cc2
InChi:InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
定義日:2012-02-25
最終更新日:2012-03-09
識別子（ID）:(2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
DXW
DXW
表記:6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式:C18 H26 N4 O2
SMILES:n1c(N)cc(cc1CC3CNCC3OCCNCc2occc2)C
InChi:InChI=1S/C18H26N4O2/c1-13-7-15(22-18(19)8-13)9-14-10-21-12-17(14)24-6-4-20-11-16-3-2-5-23-16/h2-3,5,7-8,14,17,20-21H,4,6,9-12H2,1H3,(H2,19,22)/t14-,17+/m0/s1
定義日:2011-10-18
最終更新日:2012-03-09
識別子（ID）:6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
I76
I76
表記:3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C25 H22 Cl N5 O
SMILES:Clc1cccc(c1)COc5ccc4cc(c3nn(c2ncnc(c23)N)C(C)C)ccc4c5
InChi:InChI=1S/C25H22ClN5O/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29)
定義日:2011-12-23
最終更新日:2012-03-09
識別子（ID）:3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
08R
08R
表記:6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式:C21 H30 N4 O2
SMILES:O(CCNCc1ccccc1OC)C2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C21H30N4O2/c1-15-9-18(25-21(22)10-15)11-17-13-24-14-20(17)27-8-7-23-12-16-5-3-4-6-19(16)26-2/h3-6,9-10,17,20,23-24H,7-8,11-14H2,1-2H3,(H2,22,25)/t17-,20+/m0/s1
定義日:2011-10-18
最終更新日:2012-03-09
識別子（ID）:6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
5CI
5CI
表記:8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine
組成式:C16 H19 Br N6 O9
SMILES:O=C(O)CC(O)(C(=O)NCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O)CC(=O)O
InChi:InChI=1S/C16H19BrN6O9/c17-15-22-8-11(18)20-4-21-12(8)23(15)13-10(29)9(28)5(32-13)3-19-14(30)16(31,1-6(24)25)2-7(26)27/h4-5,9-10,13,28-29,31H,1-3H2,(H,19,30)(H,24,25)(H,26,27)(H2,18,20,21)/t5-,9-,10-,13-/m1/s1
定義日:2012-01-06
最終更新日:2012-03-09
識別子（ID）:8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine
5N5
5N5
表記:5'-amino-5'-deoxyadenosine
組成式:C10 H14 N6 O3
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN)N
InChi:InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
定義日:2012-01-06
最終更新日:2012-03-09
識別子（ID）:5'-amino-5'-deoxyadenosine
5NB
5NB
表記:5'-amino-8-bromo-5'-deoxyadenosine
組成式:C10 H13 Br N6 O3
SMILES:Brc2nc1c(ncnc1n2C3OC(C(O)C3O)CN)N
InChi:InChI=1S/C10H13BrN6O3/c11-10-16-4-7(13)14-2-15-8(4)17(10)9-6(19)5(18)3(1-12)20-9/h2-3,5-6,9,18-19H,1,12H2,(H2,13,14,15)/t3-,5-,6-,9-/m1/s1
定義日:2012-01-06
最終更新日:2012-03-09
識別子（ID）:5'-amino-8-bromo-5'-deoxyadenosine
A3N
A3N
表記:5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
組成式:C13 H16 N6 O3
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CNCC#C)N
InChi:InChI=1S/C13H16N6O3/c1-2-3-15-4-7-9(20)10(21)13(22-7)19-6-18-8-11(14)16-5-17-12(8)19/h1,5-7,9-10,13,15,20-21H,3-4H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
定義日:2012-01-05
最終更新日:2012-03-09
識別子（ID）:5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
UWN
UWN
表記:[2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}
組成式:C32 H43 N5 O2
SMILES:O=C(N2CCC(N1CCCC1)CC2)c4ccc(c(Nc3ccccc3)c4)C(=O)N6CCC(N5CCCC5)CC6
InChi:InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2
定義日:2011-12-05
最終更新日:2012-03-02
識別子（ID）:[2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}

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