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0KK
0KK
表記:(2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one
組成式:C16 H15 N3 O
SMILES:O=C2N(C(=[N@H])NC2(c1ccccc1)c3ccccc3)C
InChi:InChI=1S/C16H15N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H2,17,18)
定義日:2012-02-03
最終更新日:2012-03-16
識別子（ID）:(2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one
0KM
0KM
表記:(2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one
組成式:C23 H21 N3 O2
SMILES:O=C3N(C(=[N@H])NC3(c2cc(c1cccc(OC)c1)ccc2)c4ccccc4)C
InChi:InChI=1S/C23H21N3O2/c1-26-21(27)23(25-22(26)24,18-10-4-3-5-11-18)19-12-6-8-16(14-19)17-9-7-13-20(15-17)28-2/h3-15H,1-2H3,(H2,24,25)/t23-/m1/s1
定義日:2012-02-03
最終更新日:2012-03-16
識別子（ID）:(2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one
0KP
0KP
表記:(2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)phenyl]imidazolidin-4-one
組成式:C21 H18 N4 O
SMILES:O=C3N(C(=[N@H])NC3(c2cc(c1cccnc1)ccc2)c4ccccc4)C
InChi:InChI=1S/C21H18N4O/c1-25-19(26)21(24-20(25)22,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-23-14-16/h2-14H,1H3,(H2,22,24)/t21-/m1/s1
定義日:2012-02-06
最終更新日:2012-03-16
識別子（ID）:(2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)phenyl]imidazolidin-4-one
0KQ
0KQ
表記:(2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
組成式:C18 H17 Cl N4 O
SMILES:O=C1N(C(=[N@H])NC1(c3cccc(c2cc(Cl)cnc2)c3)C4CC4)C
InChi:InChI=1S/C18H17ClN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)/t18-/m1/s1
定義日:2012-02-06
最終更新日:2012-03-16
識別子（ID）:(2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
0KR
0KR
表記:(2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one
組成式:C21 H20 N4 O
SMILES:O=C1N(C(=[N@H])NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)C
InChi:InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1
定義日:2012-02-06
最終更新日:2012-03-16
識別子（ID）:(2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one
0KS
0KS
表記:N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
組成式:C16 H13 F6 N O3 S
SMILES:O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)C)c2ccccc2
InChi:InChI=1S/C16H13F6NO3S/c1-23(27(25,26)13-5-3-2-4-6-13)12-9-7-11(8-10-12)14(24,15(17,18)19)16(20,21)22/h2-10,24H,1H3
定義日:2012-02-06
最終更新日:2012-03-16
識別子（ID）:N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
0KT
0KT
表記:N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide
組成式:C22 H23 F3 N2 O4 S
SMILES:O=S(=O)(c1ccccc1)N(c2ccc(cc2)C(O)(c3cccn3CCOC)C(F)(F)F)C
InChi:InChI=1S/C22H23F3N2O4S/c1-26(32(29,30)19-7-4-3-5-8-19)18-12-10-17(11-13-18)21(28,22(23,24)25)20-9-6-14-27(20)15-16-31-2/h3-14,28H,15-16H2,1-2H3/t21-/m0/s1
定義日:2012-02-06
最終更新日:2012-03-16
識別子（ID）:N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide
0KY
0KY
表記:3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one
組成式:C10 H14 N4 O2 S
SMILES:O=C2c1ncnc1N(C(=S)N2)CC(OCC)C
InChi:InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m1/s1
定義日:2012-02-06
最終更新日:2012-03-16
識別子（ID）:3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one
0L9
0L9
表記:(2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid
組成式:C19 H15 Br Cl N O3
SMILES:O=C(O)C(OC)c1c(c2cc(Br)ccc2nc1C)c3ccc(Cl)cc3
InChi:InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1
定義日:2012-02-10
最終更新日:2012-03-16
識別子（ID）:(2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid
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
5AO
5AO
表記:3-(1,3-oxazol-5-yl)aniline
組成式:C9 H8 N2 O
SMILES:n1cc(oc1)c2cc(ccc2)N
InChi:InChI=1S/C9H8N2O/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,10H2
定義日:2011-04-01
最終更新日:2012-03-16
識別子（ID）:3-(1,3-oxazol-5-yl)aniline
4SO
4SO
表記:4-sulfamoylbenzoic acid
組成式:C7 H7 N O4 S
SMILES:O=S(=O)(N)c1ccc(C(=O)O)cc1
InChi:InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
定義日:2011-03-22
最終更新日:2012-03-16
識別子（ID）:4-sulfamoylbenzoic acid
BS4
BS4
表記:N-[(4-aminophenyl)sulfonyl]benzamide
組成式:C13 H12 N2 O3 S
SMILES:O=S(=O)(NC(=O)c1ccccc1)c2ccc(N)cc2
InChi:InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)
定義日:2011-04-01
最終更新日:2012-03-16
識別子（ID）:N-[(4-aminophenyl)sulfonyl]benzamide
FHA
FHA
表記:2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
組成式:C11 H17 F N5 O11 P3
SMILES:O=P(O)(O)OP(=O)(O)C(F)P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:InChI=1S/C11H17FN5O11P3/c12-11(30(21,22)28-31(23,24)25)29(19,20)26-2-6-5(18)1-7(27-6)17-4-16-8-9(13)14-3-15-10(8)17/h3-7,11,18H,1-2H2,(H,19,20)(H,21,22)(H2,13,14,15)(H2,23,24,25)/t5-,6+,7+,11-/m0/s1
定義日:2011-09-07
最終更新日:2012-03-16
識別子（ID）:2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
F3A
F3A
表記:2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
組成式:C11 H16 F2 N5 O11 P3
SMILES:O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:InChI=1S/C11H16F2N5O11P3/c12-11(13,31(22,23)29-32(24,25)26)30(20,21)27-2-6-5(19)1-7(28-6)18-4-17-8-9(14)15-3-16-10(8)18/h3-7,19H,1-2H2,(H,20,21)(H,22,23)(H2,14,15,16)(H2,24,25,26)/t5-,6+,7+/m0/s1
定義日:2011-09-07
最終更新日:2012-03-16
識別子（ID）:2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
JDC
JDC
表記:(3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
組成式:C28 H39 N3 O3
SMILES:O=C(NC(CN2CCC(c1cccc(O)c1)(C(C2)C)C)C(C)C)C4NCc3cc(O)ccc3C4
InChi:InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
定義日:2012-02-02
最終更新日:2012-03-16
識別子（ID）:(3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
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)
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
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
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
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
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
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

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