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HNY
HNY
表記:6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
組成式:C14 H13 N O4
SMILES:O=C(O)C=1NC(=CC(C=1O)=O)c2c(cccc2)CC
InChi:InChI=1S/C14H13NO4/c1-2-8-5-3-4-6-9(8)10-7-11(16)13(17)12(15-10)14(18)19/h3-7,17H,2H2,1H3,(H,15,16)(H,18,19)
定義日:2018-07-16
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
HO1
HO1
表記:3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
組成式:C13 H9 N5 O4
SMILES:OC(=O)C=1NC(=CC(C=1O)=O)c2cccc(c2)c3nnnn3
InChi:InChI=1S/C13H9N5O4/c19-9-5-8(14-10(11(9)20)13(21)22)6-2-1-3-7(4-6)12-15-17-18-16-12/h1-5,20H,(H,14,19)(H,21,22)(H,15,16,17,18)
定義日:2018-07-16
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
HOG
HOG
表記:6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
組成式:C13 H9 N O6
SMILES:OC(c1cccc(c1)C=2NC(C(O)=O)=C(O)C(C=2)=O)=O
InChi:InChI=1S/C13H9NO6/c15-9-5-8(14-10(11(9)16)13(19)20)6-2-1-3-7(4-6)12(17)18/h1-5,16H,(H,14,15)(H,17,18)(H,19,20)
定義日:2018-07-16
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
HQ7
HQ7
表記:5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
組成式:C26 H30 F N3 O5
SMILES:c1c(OC)nc4c(c1)C(C(=O)Nc3cc2CCC(c2c(c3)F)(C)C)N(CC4)C(CCCC(O)=O)=O
InChi:InChI=1S/C26H30FN3O5/c1-26(2)11-9-15-13-16(14-18(27)23(15)26)28-25(34)24-17-7-8-20(35-3)29-19(17)10-12-30(24)21(31)5-4-6-22(32)33/h7-8,13-14,24H,4-6,9-12H2,1-3H3,(H,28,34)(H,32,33)/t24-/m1/s1
定義日:2018-07-16
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
HRJ
HRJ
表記:3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
組成式:C15 H11 N3 O6
SMILES:O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)C3=NOC(=O)N3
InChi:InChI=1S/C15H11N3O6/c1-6-4-7(13-17-15(23)24-18-13)2-3-8(6)9-5-10(19)12(20)11(16-9)14(21)22/h2-5,20H,1H3,(H,16,19)(H,21,22)(H,17,18,23)
定義日:2018-07-18
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
ODY
ODY
表記:(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol
組成式:C28 H28 F N O4
SMILES:C4(c1ccc(cc1)OCCN2CC(C2)CF)C(c3cc(ccc3)O)=C(c5c(O4)c(ccc5)O)C
InChi:InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1
定義日:2019-06-21
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol
OGJ
OGJ
表記:(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol
組成式:C28 H28 F N O4
SMILES:C4(c2ccc(OCCN1CC(C1)CF)cc2)Oc3ccc(cc3C(=C4c5cccc(c5)O)C)O
InChi:InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1
定義日:2019-06-24
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol
O5A
O5A
表記:trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
組成式:C27 H25 F8 N O5 S
SMILES:c1c(C(C(F)(F)F)(F)C(F)(F)F)ccc(c1)C3(CN(C(=O)C2CCC(CC2)C(O)=O)CC3)S(c4ccc(cc4)F)(=O)=O
InChi:InChI=1S/C27H25F8NO5S/c28-20-9-11-21(12-10-20)42(40,41)24(13-14-36(15-24)22(37)16-1-3-17(4-2-16)23(38)39)18-5-7-19(8-6-18)25(29,26(30,31)32)27(33,34)35/h5-12,16-17H,1-4,13-15H2,(H,38,39)/t16-,17-,24-/m0/s1
定義日:2019-06-11
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
B9C
B9C
表記:N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
組成式:C24 H27 N7 O2 S
SMILES:C1N(CCNC1)c2ncc(cc2)c3nnc4c3cc(cc4)NCc5ccccc5NS(C)(=O)=O
InChi:InChI=1S/C24H27N7O2S/c1-34(32,33)30-21-5-3-2-4-17(21)15-26-19-7-8-22-20(14-19)24(29-28-22)18-6-9-23(27-16-18)31-12-10-25-11-13-31/h2-9,14,16,25-26,30H,10-13,15H2,1H3,(H,28,29)
定義日:2019-01-25
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
B0L
B0L
表記:4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one
組成式:C22 H25 N O3
SMILES:c1ccccc1C=2C(=C(C(C(C)CCCC=[C@H]C=[C@H]C)=O)C(=O)NC=2)O
InChi:InChI=1S/C22H25NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16H,7,9,12H2,1-2H3,(H2,23,25,26)/b4-3+,6-5+/t16-/m0/s1
定義日:2018-12-21
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one
B0O
B0O
表記:(6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one
組成式:C22 H25 N O2
SMILES:C2(=O)C=1C4C(C(C=CC)OC=1C(=CN2)c3ccccc3)CCCC4C
InChi:InChI=1S/C22H25NO2/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(25-18)17(13-23-22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3,(H,23,24)/b8-3+/t14-,16+,18+,19+/m0/s1
定義日:2018-12-21
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:(6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one
B3O
B3O
表記:(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
組成式:C22 H25 N O2
SMILES:C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c4ccccc4)C
InChi:InChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15+,17-,19+,22+/m0/s1
定義日:2019-01-10
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
BX6
BX6
表記:[(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
組成式:C12 H18 B N O3 S
SMILES:C[CH](CS)C(=O)N[CH](Cc1ccccc1)B(O)O
InChi:InChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
定義日:2019-03-27
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[(1~{R})-1-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
BX9
BX9
表記:[(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
組成式:C11 H15 B F N O3 S
SMILES:C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1
InChi:InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10+/m1/s1
定義日:2019-03-27
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[(~{R})-(4-fluorophenyl)-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
BXU
BXU
表記:[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
組成式:C11 H15 B F N O3 S
SMILES:C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1
InChi:InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10-/m1/s1
定義日:2019-03-27
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[(~{S})-(4-fluorophenyl)-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
BY0
BY0
表記:[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
組成式:C14 H18 B N O4 S
SMILES:C[CH](CS)C(=O)N[CH](Cc1coc2ccccc12)B(O)O
InChi:InChI=1S/C14H18BNO4S/c1-9(8-21)14(17)16-13(15(18)19)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13,18-19,21H,6,8H2,1H3,(H,16,17)/t9-,13-/m1/s1
定義日:2019-03-27
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[(1~{S})-2-(1-benzofuran-3-yl)-1-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
HLA
HLA
表記:1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol
組成式:C9 H14 O7
SMILES:C12OC(C)(C(=O)O)OCC1OCC(C2O)O
InChi:InChI=1S/C9H14O7/c1-9(8(12)13)15-3-5-7(16-9)6(11)4(10)2-14-5/h4-7,10-11H,2-3H2,1H3,(H,12,13)/t4-,5+,6+,7-,9+/m0/s1
定義日:2018-07-10
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol
VOV
VOV
表記:harderoheme (III)
組成式:C35 H34 Fe N4 O6
SMILES:CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(CCC(O)=O)C5=CC1=N2)C
InChi:InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25
定義日:2018-03-12
最終更新日:2019-07-05
公開日:2019-07-10
G5E
G5E
表記:3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
組成式:C14 H10 F N3 O2 S
SMILES:Oc1ccc(c(O)c1)C2=NNC(=S)N2c3ccccc3F
InChi:InChI=1S/C14H10FN3O2S/c15-10-3-1-2-4-11(10)18-13(16-17-14(18)21)9-6-5-8(19)7-12(9)20/h1-7,19-20H,(H,17,21)
定義日:2018-08-29
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
G8K
G8K
表記:[2-(1H-indol-4-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
組成式:C21 H19 N3 O4
SMILES:COc1c(OC)cc(cc1OC)C(=O)c2cnc(n2)c3c4c(ccc3)ncc4
InChi:InChI=1S/C21H19N3O4/c1-26-17-9-12(10-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-5-4-6-15-13(14)7-8-22-15/h4-11,22H,1-3H3,(H,23,24)
定義日:2018-01-24
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:[2-(1H-indol-4-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
J3Q
J3Q
表記:(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
組成式:C21 H20 F3 N3 O4 S
SMILES:Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)cc1
InChi:InChI=1S/C21H20F3N3O4S/c1-10-2-4-12(5-3-10)32-21-20(30)18(19(29)16(9-28)31-21)27-8-15(25-26-27)11-6-13(22)17(24)14(23)7-11/h2-8,16,18-21,28-30H,9H2,1H3/t16-,18+,19+,20-,21+/m1/s1
定義日:2019-02-01
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
J4E
J4E
表記:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
組成式:C21 H22 F N3 O4 S
SMILES:Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)cc4)cc1
InChi:InChI=1S/C21H22FN3O4S/c1-12-2-8-15(9-3-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-4-6-14(22)7-5-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
定義日:2019-02-01
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
J4N
J4N
表記:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
組成式:C21 H21 F2 N3 O4 S
SMILES:Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)cc(F)c4)cc1
InChi:InChI=1S/C21H21F2N3O4S/c1-11-2-4-15(5-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-6-13(22)8-14(23)7-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1
定義日:2019-02-01
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
J5E
J5E
表記:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
組成式:C21 H21 F2 N3 O4 S
SMILES:Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)c(F)c4)cc1
InChi:InChI=1S/C21H21F2N3O4S/c1-11-2-5-13(6-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-4-7-14(22)15(23)8-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1
定義日:2019-02-01
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
J5Q
J5Q
表記:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
組成式:C21 H22 F N3 O4 S
SMILES:Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)cc1
InChi:InChI=1S/C21H22FN3O4S/c1-12-5-7-15(8-6-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-3-2-4-14(22)9-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
定義日:2019-02-01
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol

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件を2024-07-17に公開中

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