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3VJ
3VJ
表記:3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
組成式:C22 H23 Cl2 N3 O4
SMILES:Clc1cc(cc(Cl)c1)C(C(=O)c2cc(C(=O)NCC(=O)NCC=[N@H])ccc2OC)(C)C
InChi:InChI=1S/C22H23Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-6,8-11,25H,7,12H2,1-3H3,(H,26,28)(H,27,30)/b25-6-
定義日:2014-11-14
最終更新日:2015-01-09
公開日:2015-01-14
識別子（ID）:3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
3VK
3VK
表記:N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide
組成式:C22 H34 Cl2 N4 O5 S
SMILES:Clc1cc(cc(Cl)c1)C(C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C)NCC
InChi:InChI=1S/C22H34Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h10-12,18-19,25H,6-9,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/t18-,19+/m0/s1
定義日:2014-11-14
最終更新日:2015-01-09
公開日:2015-01-14
識別子（ID）:N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide
3W2
3W2
表記:2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one
組成式:C22 H25 N5 O3
SMILES:O=C4c5nn(cc5OC3(CCN(C(=O)c2ccc1nncc1c2)CC3)C4)C(C)(C)C
InChi:InChI=1S/C22H25N5O3/c1-21(2,3)27-13-18-19(25-27)17(28)11-22(30-18)6-8-26(9-7-22)20(29)14-4-5-16-15(10-14)12-23-24-16/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,23,24)
定義日:2014-11-24
最終更新日:2015-01-09
公開日:2015-01-14
識別子（ID）:2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one
RFQ
RFQ
表記:N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide
組成式:C24 H21 N4 O2 S2
SMILES:N(c3cc(OCC(O)c2cccc(NC(=[N@H])c1sccc1)c2)ccc3)C(=[N@H])c4sccc4
InChi:InChI=1S/C24H22N4O2S2/c25-23(21-9-3-11-31-21)27-17-6-1-5-16(13-17)20(29)15-30-19-8-2-7-18(14-19)28-24(26)22-10-4-12-32-22/h1-14,20,29H,15H2,(H2,25,27)(H2,26,28)/t20-/m1/s1
定義日:2014-10-24
最終更新日:2015-01-09
公開日:2015-01-14
識別子（ID）:N-{3-[(1S)-1-hydroxy-2-(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}phenoxy)ethyl]phenyl}thiophene-2-carboximidamide
37Q
37Q
表記:N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide
組成式:C20 H16 N6 O
SMILES:O=C(C=C)Nc1ccc2ncn(c2c1)c4nc(Nc3ccccc3)cnc4
InChi:InChI=1S/C20H16N6O/c1-2-20(27)24-15-8-9-16-17(10-15)26(13-22-16)19-12-21-11-18(25-19)23-14-6-4-3-5-7-14/h2-13H,1H2,(H,23,25)(H,24,27)
定義日:2014-07-01
最終更新日:2015-01-09
公開日:2015-01-14
識別子（ID）:N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide
39S
39S
表記:N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid
組成式:C29 H37 N9 O12
SMILES:O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O
InChi:InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1
定義日:2014-07-11
最終更新日:2015-01-09
公開日:2015-01-14
識別子（ID）:N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid
06S
06S
表記:O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-phosphorothioate
組成式:C19 H26 N7 O16 P3 S3
SMILES:O=P(O)(S)OC1C(O)C(OC1COP(=O)(S)OC3C(OC(N2C(=O)NC(=O)C=C2)C3O)COP(=O)(O)S)n4c5NC(=NC(=O)c5nc4)N
InChi:InChI=1S/C19H26N7O16P3S3/c20-18-23-14-9(15(30)24-18)21-5-26(14)17-10(28)12(41-44(34,35)47)7(40-17)4-38-45(36,48)42-13-6(3-37-43(32,33)46)39-16(11(13)29)25-2-1-8(27)22-19(25)31/h1-2,5-7,10-13,16-17,28-29H,3-4H2,(H,36,48)(H,22,27,31)(H2,32,33,46)(H2,34,35,47)(H3,20,23,24,30)/t6-,7-,10-,11-,12-,13-,16-,17-,45+/m1/s1
定義日:2014-10-17
最終更新日:2015-01-09
公開日:2015-01-14
識別子（ID）:O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-phosphorothioate (non-preferred name)
2D2
2D2
表記:2-methyl-5-phenylfuran-3-carboxylic acid
組成式:C12 H10 O3
SMILES:O=C(O)c1cc(oc1C)c2ccccc2
InChi:InChI=1S/C12H10O3/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)
定義日:2013-09-20
最終更新日:2015-01-09
公開日:2015-01-14
識別子（ID）:2-methyl-5-phenylfuran-3-carboxylic acid
2XS
2XS
表記:4-[(3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
組成式:C25 H19 N3 O3
SMILES:O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)C6C4C=CC(C4)C6C5=O
InChi:InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20+,21-
定義日:2014-04-08
最終更新日:2015-01-02
公開日:2015-01-07
識別子（ID）:4-[(3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
3L3
3L3
表記:[(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid
組成式:C13 H19 Br N6 O8 P2
SMILES:O=P(O)(O)/C=C/N(CCO/C=C/P(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1Br)N
InChi:InChI=1S/C13H19BrN6O8P2/c14-12-16-9-10(17-13(15)18-11(9)21)20(12)2-1-19(4-7-29(22,23)24)3-5-28-6-8-30(25,26)27/h4,6-8H,1-3,5H2,(H2,22,23,24)(H2,25,26,27)(H3,15,17,18,21)/b7-4+,8-6+
定義日:2014-09-11
最終更新日:2015-01-02
公開日:2015-01-07
識別子（ID）:[(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid
3L4
3L4
表記:[(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid
組成式:C12 H20 N6 O8 P2
SMILES:O=P(O)(O)/C=C/N(CCOCP(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1)N
InChi:InChI=1S/C12H20N6O8P2/c13-12-15-10-9(11(19)16-12)14-7-18(10)2-1-17(4-6-27(20,21)22)3-5-26-8-28(23,24)25/h4,6-7H,1-3,5,8H2,(H2,20,21,22)(H2,23,24,25)(H3,13,15,16,19)/b6-4+
定義日:2014-09-11
最終更新日:2015-01-02
公開日:2015-01-07
識別子（ID）:[(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid
3L5
3L5
表記:(2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid
組成式:C13 H24 N6 O8 P2
SMILES:O=P(O)(O)CCOCCN(CCP(=O)(O)O)CCn1c2NC(=NC(=O)c2nc1)N
InChi:InChI=1S/C13H24N6O8P2/c14-13-16-11-10(12(20)17-13)15-9-19(11)2-1-18(4-7-28(21,22)23)3-5-27-6-8-29(24,25)26/h9H,1-8H2,(H2,21,22,23)(H2,24,25,26)(H3,14,16,17,20)
定義日:2014-09-11
最終更新日:2015-01-02
公開日:2015-01-07
識別子（ID）:(2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid
3L6
3L6
表記:(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid
組成式:C12 H22 N7 O4 P
SMILES:O=P(O)(O)CCN(CCCN)CCn1c2N=C(NC(=O)c2nc1)N
InChi:InChI=1S/C12H22N7O4P/c13-2-1-3-18(6-7-24(21,22)23)4-5-19-8-15-9-10(19)16-12(14)17-11(9)20/h8H,1-7,13H2,(H2,21,22,23)(H3,14,16,17,20)
定義日:2014-09-11
最終更新日:2015-01-02
公開日:2015-01-07
識別子（ID）:(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid
3L7
3L7
表記:(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid
組成式:C13 H21 N5 O8 P2
SMILES:O=P(O)(O)/C=C/OCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1
InChi:InChI=1S/C13H21N5O8P2/c19-13-11-12(14-9-15-13)18(10-16-11)2-1-17(4-7-27(20,21)22)3-5-26-6-8-28(23,24)25/h6,8-10H,1-5,7H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)/b8-6+
定義日:2014-09-11
最終更新日:2015-01-02
公開日:2015-01-07
識別子（ID）:(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid
3L8
3L8
表記:[(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid
組成式:C12 H21 N5 O8 P2
SMILES:O=P(O)(O)COCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1
InChi:InChI=1S/C12H21N5O8P2/c18-12-10-11(13-7-14-12)17(8-15-10)2-1-16(4-6-26(19,20)21)3-5-25-9-27(22,23)24/h7-8H,1-6,9H2,(H,13,14,18)(H2,19,20,21)(H2,22,23,24)
定義日:2014-09-11
最終更新日:2015-01-02
公開日:2015-01-07
識別子（ID）:[(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid
JD5
JD5
表記:[({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
組成式:C15 H18 N2 O7 P2
SMILES:O=P(O)(O)C(Nc1cc(cnc1)c3ccc(OC2CC2)cc3)P(=O)(O)O
InChi:InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
定義日:2013-03-15
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:[({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
652
652
表記:2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfonyl)biphenyl-4-yl]-1H-imidazol-4-yl}propan-2-ol
組成式:C28 H29 Cl N2 O3 S
SMILES:O=S(=O)(c4cccc(c1ccc(cc1)n2cc(nc2C(c3ccccc3Cl)(C)C)C(O)(C)C)c4)C
InChi:InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3
定義日:2014-12-02
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfonyl)biphenyl-4-yl]-1H-imidazol-4-yl}propan-2-ol
6GL
6GL
表記:5-(phosphonooxy)-L-norvaline
組成式:C5 H12 N O6 P
SMILES:O=C(O)C(N)CCCOP(=O)(O)O
InChi:InChI=1S/C5H12NO6P/c6-4(5(7)8)2-1-3-12-13(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/t4-/m0/s1
定義日:2013-07-31
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:5-(phosphonooxy)-L-norvaline
3K6
3K6
表記:N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
組成式:C22 H24 N6 O2 S
SMILES:O=S(=O)(N(C)C)c5ccc(c1c4n(nc1)CC(N(c3ccnc2nccc23)C4)C)cc5
InChi:InChI=1S/C22H24N6O2S/c1-15-13-28-21(14-27(15)20-9-11-24-22-18(20)8-10-23-22)19(12-25-28)16-4-6-17(7-5-16)31(29,30)26(2)3/h4-12,15H,13-14H2,1-3H3,(H,23,24)/t15-/m1/s1
定義日:2014-08-29
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
3N8
3N8
表記:4-fluorobenzene-1,2-diol
組成式:C6 H5 F O2
SMILES:Fc1cc(O)c(O)cc1
InChi:InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
定義日:2014-09-25
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:4-fluorobenzene-1,2-diol
3N9
3N9
表記:(6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one
組成式:C6 H5 F O4
SMILES:FC1=CC(O)(OO)C(=O)C=C1
InChi:InChI=1S/C6H5FO4/c7-4-1-2-5(8)6(9,3-4)11-10/h1-3,9-10H/t6-/m0/s1
定義日:2014-09-25
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:(6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one
3NJ
3NJ
表記:4-fluorooxepine-2,7-dione
組成式:C6 H3 F O3
SMILES:FC=1C=CC(=O)OC(=O)C=1
InChi:InChI=1S/C6H3FO3/c7-4-1-2-5(8)10-6(9)3-4/h1-3H
定義日:2014-09-26
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:4-fluorooxepine-2,7-dione
3SJ
3SJ
表記:1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
組成式:C26 H22 N4 O2
SMILES:O=C5C=CC(c1cn(nc1COc4ccc(c2nc3c(cc2)cccc3)cc4)C)=CN5C
InChi:InChI=1S/C26H22N4O2/c1-29-15-20(10-14-26(29)31)22-16-30(2)28-25(22)17-32-21-11-7-19(8-12-21)24-13-9-18-5-3-4-6-23(18)27-24/h3-16H,17H2,1-2H3
定義日:2014-10-17
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
3AJ
3AJ
表記:1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile
組成式:C32 H49 N O4
SMILES:N#CC4(COC3C(O)C(C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C)CC4
InChi:InChI=1S/C32H49NO4/c1-21(8-6-14-30(3,4)36)25-12-13-26-23(9-7-15-31(25,26)5)10-11-24-18-27(34)29(28(35)22(24)2)37-20-32(19-33)16-17-32/h10-11,21,25-29,34-36H,2,6-9,12-18,20H2,1,3-5H3/b23-10+,24-11-/t21-,25-,26+,27-,28-,29+,31-/m1/s1
定義日:2014-07-16
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile
CTW
CTW
表記:N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
組成式:C22 H29 F N3 O13 P
SMILES:O=C(c1ccc(F)cc1)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(=O)O
InChi:InChI=1S/C22H29FN3O13P/c23-13-5-3-12(4-6-13)19(30)25-15(21(33)34)7-9-17(27)24-14(20(31)32)2-1-11-39-40(37,38)26-16(22(35)36)8-10-18(28)29/h3-6,14-16H,1-2,7-11H2,(H,24,27)(H,25,30)(H,28,29)(H,31,32)(H,33,34)(H,35,36)(H2,26,37,38)/t14-,15-,16-/m0/s1
定義日:2013-07-31
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline

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件を2024-09-11に公開中

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