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19X
19X
表記:6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-one
組成式:C20 H19 Cl N6 O S
SMILES:O=C5N=Cc4c5cc(Sc1nc3c(c(n1)N2CCC(N)C2)c(Cl)c(n3)CC)cc4
InChi:InChI=1S/C20H19ClN6OS/c1-2-14-16(21)15-17(24-14)25-20(26-18(15)27-6-5-11(22)9-27)29-12-4-3-10-8-23-19(28)13(10)7-12/h3-4,7-8,11H,2,5-6,9,22H2,1H3,(H,24,25,26)/t11-/m1/s1
定義日:2012-11-13
最終更新日:2013-02-08
公開日:2013-02-08
識別子（ID）:6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-one
19Y
19Y
表記:6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
組成式:C15 H14 N4 O2 S
SMILES:O=Cc3c1c(nc(nc1OC)Sc2cccnc2)nc3CC
InChi:InChI=1S/C15H14N4O2S/c1-3-11-10(8-20)12-13(17-11)18-15(19-14(12)21-2)22-9-5-4-6-16-7-9/h4-8H,3H2,1-2H3,(H,17,18,19)
定義日:2012-11-13
最終更新日:2013-02-08
公開日:2013-02-08
識別子（ID）:6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
1A0
1A0
表記:(3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
組成式:C19 H19 Cl N8 S
SMILES:Clc2c1c(nc(nc1nc2CC)Sc3cc4nccnc4nc3)N5CCC(N)C5
InChi:InChI=1S/C19H19ClN8S/c1-2-12-15(20)14-17(25-12)26-19(27-18(14)28-6-3-10(21)9-28)29-11-7-13-16(24-8-11)23-5-4-22-13/h4-5,7-8,10H,2-3,6,9,21H2,1H3,(H,25,26,27)/t10-/m1/s1
定義日:2012-11-13
最終更新日:2013-02-08
公開日:2013-02-08
識別子（ID）:(3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
1A1
1A1
表記:N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide
組成式:C17 H13 N7 O S
SMILES:O=C(Nc1nc(c2nc(sc2n1)c3cccnc3)n4ccnc4)C5CC5
InChi:InChI=1S/C17H13N7OS/c25-14(10-3-4-10)22-17-21-13(24-7-6-19-9-24)12-16(23-17)26-15(20-12)11-2-1-5-18-8-11/h1-2,5-10H,3-4H2,(H,21,22,23,25)
定義日:2012-11-14
最終更新日:2013-02-08
公開日:2013-02-08
識別子（ID）:N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide
1AV
1AV
表記:7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine
組成式:C13 H9 N7 S
SMILES:n1c(c2nc(sc2nc1N)c3cccnc3)n4ccnc4
InChi:InChI=1S/C13H9N7S/c14-13-18-10(20-5-4-16-7-20)9-12(19-13)21-11(17-9)8-2-1-3-15-6-8/h1-7H,(H2,14,18,19)
定義日:2012-11-16
最終更新日:2013-02-08
公開日:2013-02-08
識別子（ID）:7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine
1EZ
1EZ
表記:N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
組成式:C18 H24 N2 O3 S
SMILES:O=S(=O)(N)c1ccc(cc1)NC(=O)CC24CC3CC(CC(C2)C3)C4
InChi:InChI=1S/C18H24N2O3S/c19-24(22,23)16-3-1-15(2-4-16)20-17(21)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,20,21)(H2,19,22,23)/t12-,13+,14-,18-
定義日:2013-01-09
最終更新日:2013-02-08
公開日:2013-02-08
識別子（ID）:N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
1H2
1H2
表記:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol
組成式:C18 H17 N O3
SMILES:n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C
InChi:InChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m1/s1
定義日:2013-02-01
最終更新日:2013-02-08
公開日:2013-02-08
識別子（ID）:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol
1H3
1H3
表記:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol
組成式:C18 H17 N O3
SMILES:n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C
InChi:InChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m0/s1
定義日:2013-02-01
最終更新日:2013-02-08
公開日:2013-02-08
識別子（ID）:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol
CJC
CJC
表記:7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one
組成式:C19 H19 Cl N8 O S
SMILES:O=C4Nc5cc(Sc1nc3c(c(n1)N2CCC(N)C2)c(Cl)c(n3)CC)cnc5N=C4
InChi:InChI=1S/C19H19ClN8OS/c1-2-11-15(20)14-17(25-11)26-19(27-18(14)28-4-3-9(21)8-28)30-10-5-12-16(22-6-10)23-7-13(29)24-12/h5-7,9H,2-4,8,21H2,1H3,(H,24,29)(H,25,26,27)/t9-/m1/s1
定義日:2012-08-21
最終更新日:2013-02-08
公開日:2013-02-08
識別子（ID）:7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one
CKH
CKH
表記:2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
組成式:C18 H17 F N2 O
SMILES:Fc1ccccc1C(=O)NCCc3c2ccccc2nc3C
InChi:InChI=1S/C18H17FN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22)
定義日:2012-08-31
最終更新日:2013-02-08
公開日:2013-02-08
識別子（ID）:2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
C69
C69
表記:(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
組成式:C17 H16 Br N O3 S
SMILES:O=C2N(c1c(OC)cc(OC)cc1)C(SC2)c3cccc(Br)c3
InChi:InChI=1S/C17H16BrNO3S/c1-21-13-6-7-14(15(9-13)22-2)19-16(20)10-23-17(19)11-4-3-5-12(18)8-11/h3-9,17H,10H2,1-2H3/t17-/m0/s1
定義日:2012-08-31
最終更新日:2013-02-08
公開日:2013-02-08
識別子（ID）:(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
4IK
4IK
表記:(2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid
組成式:C16 H25 N7 O5
SMILES:O=C(O)C(N)CCC(CN)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C16H25N7O5/c17-4-7(1-2-8(18)16(26)27)3-9-11(24)12(25)15(28-9)23-6-22-10-13(19)20-5-21-14(10)23/h5-9,11-12,15,24-25H,1-4,17-18H2,(H,26,27)(H2,19,20,21)/t7-,8-,9+,11+,12+,15+/m0/s1
定義日:2013-01-07
最終更新日:2013-02-08
公開日:2013-02-08
識別子（ID）:(2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid (non-preferred name)
SAP
SAP
表記:ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
組成式:C10 H16 N5 O12 P3 S
SMILES:O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
定義日:1999-07-08
最終更新日:2013-02-04
識別子（ID）:5'-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]adenosine
ATG
ATG
表記:PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
組成式:C10 H16 N5 O12 P3 S
SMILES:O=P(O)(S)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
定義日:1999-07-08
最終更新日:2013-02-04
識別子（ID）:5'-O-[(S)-hydroxy{[(S)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]adenosine
VZV
VZV
表記:1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
組成式:C29 H32 Cl2 N4 O2 S
SMILES:O=C(N(C)C)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)CCC5
InChi:InChI=1S/C29H32Cl2N4O2S/c1-17(2)23-24(27(37)34-16-6-7-22(34)26(36)33(4)5)38-28-32-29(3,19-10-14-21(31)15-11-19)25(35(23)28)18-8-12-20(30)13-9-18/h8-15,17,22,25H,6-7,16H2,1-5H3/t22-,25+,29-/m0/s1
定義日:2012-10-22
最終更新日:2013-02-01
公開日:2013-02-01
識別子（ID）:1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
N50
N50
表記:2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]propane-1,3-diol
組成式:C11 H16 N2 O4
SMILES:O(c1nc(C=C(/CO)CO)c(c(OC)n1)C)C
InChi:InChI=1S/C11H16N2O4/c1-7-9(4-8(5-14)6-15)12-11(17-3)13-10(7)16-2/h4,14-15H,5-6H2,1-3H3
定義日:2013-01-24
最終更新日:2013-02-01
公開日:2013-02-01
識別子（ID）:2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]propane-1,3-diol
0O3
0O3
表記:3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate
組成式:C5 H12 O8 P2
SMILES:O=P(O)(O)OP(=O)(OCCC(=C)CO)O
InChi:InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h6H,1-4H2,(H,10,11)(H2,7,8,9)
定義日:2012-03-29
最終更新日:2013-02-01
公開日:2013-02-01
識別子（ID）:3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate
0RS
0RS
表記:{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
組成式:C28 H27 N7 O
SMILES:O=C(c3ccnc(c2c1ccccc1cnc2)c3)c5nc4nc(ccc4n5)N6CCC(N(C)C)CC6
InChi:InChI=1S/C28H27N7O/c1-34(2)20-10-13-35(14-11-20)25-8-7-23-27(32-25)33-28(31-23)26(36)18-9-12-30-24(15-18)22-17-29-16-19-5-3-4-6-21(19)22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,31,32,33)
定義日:2012-05-07
最終更新日:2013-02-01
公開日:2013-02-01
識別子（ID）:{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
0YL
0YL
表記:(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoic acid
組成式:C25 H20 Br Cl N O5 P
SMILES:Brc1ccc(cc1)P(=O)(O)CC(C(=O)O)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4
InChi:InChI=1S/C25H20BrClNO5P/c26-20-8-10-23(11-9-20)34(31,32)15-19(25(29)30)13-22-14-24(28-33-22)17-6-4-16(5-7-17)18-2-1-3-21(27)12-18/h1-12,14,19H,13,15H2,(H,29,30)(H,31,32)/t19-/m1/s1
定義日:2012-09-14
最終更新日:2013-02-01
公開日:2013-02-01
識別子（ID）:(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoic acid
14E
14E
表記:(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid
組成式:C19 H17 Br N O5 P
SMILES:Brc1ccc(cc1)P(=O)(O)CC(C(=O)O)Cc3onc(c2ccccc2)c3
InChi:InChI=1S/C19H17BrNO5P/c20-15-6-8-17(9-7-15)27(24,25)12-14(19(22)23)10-16-11-18(21-26-16)13-4-2-1-3-5-13/h1-9,11,14H,10,12H2,(H,22,23)(H,24,25)/t14-/m1/s1
定義日:2012-10-04
最終更新日:2013-02-01
公開日:2013-02-01
識別子（ID）:(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid
14N
14N
表記:4-(4-methylpiperazin-1-yl)benzoic acid
組成式:C12 H16 N2 O2
SMILES:O=C(O)c1ccc(cc1)N2CCN(C)CC2
InChi:InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
定義日:2013-01-15
最終更新日:2013-02-01
公開日:2013-02-01
識別子（ID）:4-(4-methylpiperazin-1-yl)benzoic acid
17J
17J
表記:4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
組成式:C18 H18 N6 O S
SMILES:O=C(Nc1cccnc1)N4CCN(c2nc(ns2)c3ccccc3)CC4
InChi:InChI=1S/C18H18N6OS/c25-17(20-15-7-4-8-19-13-15)23-9-11-24(12-10-23)18-21-16(22-26-18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,25)
定義日:2012-10-25
最終更新日:2013-02-01
公開日:2013-02-01
識別子（ID）:4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
1BR
1BR
表記:N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
組成式:C22 H26 N4 O2 S
SMILES:O=S2(=O)c1cnn(c1c4c(N2C)ccc(NCc3ccc(cc3)C(C)(C)C)c4)C
InChi:InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3
定義日:2012-11-28
最終更新日:2013-02-01
公開日:2013-02-01
識別子（ID）:N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
1CJ
1CJ
表記:(R)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol
組成式:C10 H12 N2 O2
SMILES:n1cc(c2ccccn12)C(O)OCC
InChi:InChI=1S/C10H12N2O2/c1-2-14-10(13)8-7-11-12-6-4-3-5-9(8)12/h3-7,10,13H,2H2,1H3/t10-/m1/s1
定義日:2012-12-06
最終更新日:2013-02-01
公開日:2013-02-01
識別子（ID）:(R)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol
1DY
1DY
表記:N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide
組成式:C25 H22 N4 O4
SMILES:O=C(Nc1ccccc1OC)c2ccc(cc2)NC(=O)CCC4=Nc3c(cccc3)C(=O)N4
InChi:InChI=1S/C25H22N4O4/c1-33-21-9-5-4-8-20(21)28-24(31)16-10-12-17(13-11-16)26-23(30)15-14-22-27-19-7-3-2-6-18(19)25(32)29-22/h2-13H,14-15H2,1H3,(H,26,30)(H,28,31)(H,27,29,32)
定義日:2012-12-14
最終更新日:2013-02-01
公開日:2013-02-01
識別子（ID）:N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide

223532

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