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3YZ
3YZ
表記:[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone
組成式:C26 H30 N6 O3
SMILES:O=C(c5cc4nc(c2cc1cccnc1n2CC3CC3)n(c4c(OC)c5)C)N6CCC(O)C(N)C6
InChi:InChI=1S/C26H30N6O3/c1-30-23-19(10-17(12-22(23)35-2)26(34)31-9-7-21(33)18(27)14-31)29-25(30)20-11-16-4-3-8-28-24(16)32(20)13-15-5-6-15/h3-4,8,10-12,15,18,21,33H,5-7,9,13-14,27H2,1-2H3/t18-,21+/m0/s1
定義日:2014-12-10
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone
3Z0
3Z0
表記:[(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone
組成式:C24 H28 N6 O2
SMILES:O=C(c4cc3nc(c2cc1cccnc1n2CC)n(c3c(OC)c4)C)N5CCCC(N)C5
InChi:InChI=1S/C24H28N6O2/c1-4-30-19(12-15-7-5-9-26-22(15)30)23-27-18-11-16(13-20(32-3)21(18)28(23)2)24(31)29-10-6-8-17(25)14-29/h5,7,9,11-13,17H,4,6,8,10,14,25H2,1-3H3/t17-/m1/s1
定義日:2014-12-10
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:[(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone
36M
36M
表記:propyl 4-hydroxybenzoate
組成式:C10 H12 O3
SMILES:O=C(OCCC)c1ccc(O)cc1
InChi:InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
定義日:2014-06-25
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:propyl 4-hydroxybenzoate
3Z1
3Z1
表記:2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
組成式:C25 H22 F3 N5 O2
SMILES:FC(F)(F)c1cc(ccc1OC)NC(=O)c4ccc(c(c3cc2c(nc(nc2)NC)cc3)c4N)C
InChi:InChI=1S/C25H22F3N5O2/c1-13-4-7-17(23(34)32-16-6-9-20(35-3)18(11-16)25(26,27)28)22(29)21(13)14-5-8-19-15(10-14)12-31-24(30-2)33-19/h4-12H,29H2,1-3H3,(H,32,34)(H,30,31,33)
定義日:2014-12-11
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
3Z3
3Z3
表記:4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
組成式:C33 H27 F N6 O2
SMILES:Fc2c1c(nc(nc1)NC)ccc2c3c(ccc(c3N)C(=O)C=5C(=O)N(c4ccccc4)N(C=5c6ccccc6)C)C
InChi:InChI=1S/C33H27FN6O2/c1-19-14-15-23(29(35)26(19)22-16-17-25-24(28(22)34)18-37-33(36-2)38-25)31(41)27-30(20-10-6-4-7-11-20)39(3)40(32(27)42)21-12-8-5-9-13-21/h4-18H,35H2,1-3H3,(H,36,37,38)
定義日:2014-12-11
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
3Z4
3Z4
表記:4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
組成式:C32 H27 N5 O2 S
SMILES:O=C3N(c1ccccc1)N(C(c2ccccc2)=C3C(=O)c6ccc(c(c4ccc5nc(sc5c4)NC)c6N)C)C
InChi:InChI=1S/C32H27N5O2S/c1-19-14-16-23(28(33)26(19)21-15-17-24-25(18-21)40-32(34-2)35-24)30(38)27-29(20-10-6-4-7-11-20)36(3)37(31(27)39)22-12-8-5-9-13-22/h4-18H,33H2,1-3H3,(H,34,35)
定義日:2014-12-11
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
3Z5
3Z5
表記:4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
組成式:C34 H28 N4 O2
SMILES:O=C2C(=C(N(N2c1ccccc1)C)c3ccccc3)C(=O)c6ccc(c(c5cc4ccc(nc4cc5)C)c6N)C
InChi:InChI=1S/C34H28N4O2/c1-21-14-18-27(31(35)29(21)25-17-19-28-24(20-25)16-15-22(2)36-28)33(39)30-32(23-10-6-4-7-11-23)37(3)38(34(30)40)26-12-8-5-9-13-26/h4-20H,35H2,1-3H3
定義日:2014-12-11
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
3Z6
3Z6
表記:1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
組成式:C25 H21 F4 N5 O
SMILES:FC(F)(F)c1cc(cc(F)c1)CC(=O)N3c2ccc(cc2CC3)c5c4c(nc(nc4n(c5)C)C)N
InChi:InChI=1S/C25H21F4N5O/c1-13-31-23(30)22-19(12-33(2)24(22)32-13)15-3-4-20-16(10-15)5-6-34(20)21(35)9-14-7-17(25(27,28)29)11-18(26)8-14/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H2,30,31,32)
定義日:2014-12-11
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
40U
40U
表記:N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide
組成式:C23 H33 Cl N2 O3
SMILES:O=C(N2CCC(O)(c1ccc(Cl)cc1)C(C)(C2)C)C(NC(=O)CC3CC3)C(C)C
InChi:InChI=1S/C23H33ClN2O3/c1-15(2)20(25-19(27)13-16-5-6-16)21(28)26-12-11-23(29,22(3,4)14-26)17-7-9-18(24)10-8-17/h7-10,15-16,20,29H,5-6,11-14H2,1-4H3,(H,25,27)/t20-,23+/m1/s1
定義日:2015-01-07
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide
42H
42H
表記:(4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
組成式:C26 H53 N O7 P
SMILES:O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCC=C/CCCCCCCC
InChi:InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1
定義日:2015-01-20
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:(4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
999
999
表記:(3S)-3-hydroxy-D-aspartic acid
組成式:C4 H7 N O5
SMILES:O=C(O)C(O)C(C(=O)O)N
InChi:InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m1/s1
定義日:2014-01-31
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:(3S)-3-hydroxy-D-aspartic acid
BUF
BUF
表記:bufalin
組成式:C24 H34 O4
SMILES:O=C1OC=C(C=C1)C4C3(C)CCC2C5(C)CCC(O)CC5CCC2C3(O)CC4
InChi:InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
定義日:2014-09-24
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:(3beta,5beta,10alpha,17alpha)-3,14-dihydroxybufa-20,22-dienolide
CSY
CSY
表記:[(4Z)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
組成式:C14 H15 N3 O5
SMILES:O=C1C(N=C(N1CC(=O)O)C(N)CO)=Cc2ccc(O)cc2
InChi:InChI=1S/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,10,18-19H,6-7,15H2,(H,20,21)/b11-5-/t10-/m0/s1
別名:CHROMOPHORE (SER-TYR-GLY)
定義日:1999-07-08
最終更新日:2015-01-20
識別子（ID）:[(4Z)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
YGL
YGL
表記:2-amino-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
組成式:C18 H14 N4 O
SMILES:O=C1c2c(c(nc2N=C(N)N1)c3ccccc3)c4ccccc4
InChi:InChI=1S/C18H14N4O/c19-18-21-16-14(17(23)22-18)13(11-7-3-1-4-8-11)15(20-16)12-9-5-2-6-10-12/h1-10H,(H4,19,20,21,22,23)
定義日:2014-01-15
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:2-amino-5,6-diphenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
NWN
NWN
表記:hydrido[hydridonickel(2+)]bis(hydrocyanato-1kappaC)(hydroxymethyl)iron
組成式:C3 H4 Fe N2 Ni O
SMILES:[Ni+2][H-][Fe](C#N)(C#N)CO
InChi:InChI=1S/2CN.CH3O.Fe.Ni.H/c3*1-2
定義日:2014-08-08
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:hydrido[hydridonickel(2+)]bis(hydrocyanato-1kappaC)(hydroxymethyl)iron
ZOF
ZOF
表記:6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid
組成式:C16 H28 N4 O3 S
SMILES:O=C(O)CCCCCNC(=O)CCCCC1SCC2NC(=[N@H])NC12
InChi:InChI=1S/C16H28N4O3S/c17-16-19-11-10-24-12(15(11)20-16)6-3-4-7-13(21)18-9-5-1-2-8-14(22)23/h11-12,15H,1-10H2,(H,18,21)(H,22,23)(H3,17,19,20)/t11-,12-,15-/m0/s1
定義日:2014-10-16
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid
UIH
UIH
表記:6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
組成式:C18 H14 Br N5
SMILES:Brc4ccc(c2c(c1c(nc(nc1n2)N)N)c3ccccc3)cc4
InChi:InChI=1S/C18H14BrN5/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(20)23-18(21)24-17(14)22-15/h1-9H,(H5,20,21,22,23,24)
定義日:2014-01-16
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
VS8
VS8
表記:N4-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
組成式:C24 H25 N5
SMILES:n1c4c(c(nc1N)NC2CCCCC2)c(c(c3ccccc3)n4)c5ccccc5
InChi:InChI=1S/C24H25N5/c25-24-28-22(26-18-14-8-3-9-15-18)20-19(16-10-4-1-5-11-16)21(27-23(20)29-24)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H4,25,26,27,28,29)
定義日:2014-01-16
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:N~4~-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
W8G
W8G
表記:4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidin-2-amine
組成式:C10 H13 N5 S
SMILES:n1c(nc3c(c1N2CCSCC2)ccn3)N
InChi:InChI=1S/C10H13N5S/c11-10-13-8-7(1-2-12-8)9(14-10)15-3-5-16-6-4-15/h1-2H,3-6H2,(H3,11,12,13,14)
定義日:2014-01-15
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:4-(thiomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
XP0
XP0
表記:5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
組成式:C18 H17 N5
SMILES:n2c(nc(c3c(C#Cc1ccccc1)cnc23)N4CCCC4)N
InChi:InChI=1S/C18H17N5/c19-18-21-16-15(17(22-18)23-10-4-5-11-23)14(12-20-16)9-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,10-11H2,(H3,19,20,21,22)
定義日:2014-01-15
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
WEF
WEF
表記:N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
組成式:C21 H17 F3 N2 O4 S
SMILES:O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)Cc3ccc(O)cc3
InChi:InChI=1S/C21H17F3N2O4S/c1-11-17(31-19(25-11)13-4-6-14(7-5-13)21(22,23)24)18(28)26-16(20(29)30)10-12-2-8-15(27)9-3-12/h2-9,16,27H,10H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1
定義日:2014-09-25
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
WF4
WF4
表記:4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
組成式:C12 H8 F3 N O2 S
SMILES:FC(F)(F)c2ccc(c1nc(c(s1)C(=O)O)C)cc2
InChi:InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
定義日:2014-09-24
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
KP2
KP2
表記:5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
組成式:C12 H11 N5
SMILES:n1c(c2c(nc1N)ncc2c3ccccc3)N
InChi:InChI=1S/C12H11N5/c13-10-9-8(7-4-2-1-3-5-7)6-15-11(9)17-12(14)16-10/h1-6H,(H5,13,14,15,16,17)
定義日:2014-01-16
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OZJ
OZJ
表記:2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C14 H10 N6 O
SMILES:O=Cc3cccc(c2c(C#N)c1c(nc(nc1n2)N)N)c3
InChi:InChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20)
定義日:2014-01-13
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
2SR
2SR
表記:(2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol
組成式:C23 H26 O5
SMILES:O3c2c(c1ccc(OC)c(OC)c1)cc(cc2C(O)=CC3C4CCOCC4)C
InChi:InChI=1S/C23H26O5/c1-14-10-17(16-4-5-20(25-2)22(12-16)26-3)23-18(11-14)19(24)13-21(28-23)15-6-8-27-9-7-15/h4-5,10-13,15,21,24H,6-9H2,1-3H3/t21-/m0/s1
定義日:2014-01-24
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:(2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol

223532

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