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GY9
GY9
表記:2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
組成式:C25 H25 Cl N4 O6
SMILES:C=2(NC(C(=C(C(=O)NCCOc1ccccc1)N=2)O)=O)C4CCCN4C(COc3c(cccc3)Cl)=O
InChi:InChI=1S/C25H25ClN4O6/c26-17-9-4-5-11-19(17)36-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-35-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1
別名:SRI-29835
定義日:2017-06-22
最終更新日:2021-03-01
公開日:2018-01-17
識別子（ID）:2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
1AL
1AL
表記:ALLANTOATE ION
組成式:C4 H7 N4 O4
SMILES:O=C(NC(C([O-])=O)NC(=O)N)N
InChi:InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1
別名:DIUREIDO-ACETATE
定義日:2005-03-16
最終更新日:2021-03-01
識別子（ID）:bis(carbamoylamino)acetate
GYR
GYR
表記:{(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL
組成式:C27 H31 N O4 S
SMILES:O=S(=O)(c1ccccc1)Cc4cc(cc(OCc2ccc(cc2)CN3C(CCC3)CO)c4)C
InChi:InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1
別名:PF-543
定義日:2014-10-05
最終更新日:2021-03-01
公開日:2014-10-15
識別子（ID）:{(2R)-1-[4-({3-methyl-5-[(phenylsulfonyl)methyl]phenoxy}methyl)benzyl]pyrrolidin-2-yl}methanol
1AU
1AU
表記:1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
組成式:C24 H25 N5 O
SMILES:O=C(Nc2c1ccccc1ccc2)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C
InChi:InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)
別名:1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-naphthalen-1-yl-urea
定義日:2008-11-05
最終更新日:2021-03-01
識別子（ID）:1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
R47
R47
表記:N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine
組成式:C35 H35 Br Cl N4 O10 P
SMILES:O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4)CCC(=O)O
InChi:InChI=1S/C35H35BrClN4O10P/c36-24-8-10-27(11-9-24)52(49,50)19-23(34(47)40-29(13-15-32(44)45)35(48)39-28(33(38)46)12-14-31(42)43)17-26-18-30(41-51-26)21-6-4-20(5-7-21)22-2-1-3-25(37)16-22/h1-11,16,18,23,28-29H,12-15,17,19H2,(H2,38,46)(H,39,48)(H,40,47)(H,42,43)(H,44,45)(H,49,50)/t23-,28+,29+/m1/s1
別名:RXP470.1
定義日:2012-09-14
最終更新日:2021-03-01
公開日:2013-02-01
識別子（ID）:N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine
R48
R48
表記:1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
組成式:C29 H30 N8 O
SMILES:O=C(Nc3cccc(Nc2ncnc1c2cc(N)cc1)c3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C
InChi:InChI=1S/C29H30N8O/c1-18-8-11-22(12-9-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-7-5-6-20(15-21)33-27-23-14-19(30)10-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)
別名:1-(3-(6-aminoquinazolin-4-ylamino)phenyl)-3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
定義日:2009-03-06
最終更新日:2021-03-01
識別子（ID）:1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
GZR
GZR
表記:1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
組成式:C25 H26 F N3 O2
SMILES:COc1cc(ccc1n2cnc(C)c2)C=C3CCCN([CH](C)c4ccc(F)cc4)C3=O
InChi:InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
別名:E-2012
定義日:2020-10-15
最終更新日:2021-03-01
公開日:2021-01-27
識別子（ID）:1-[(1~{S})-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
R6D
R6D
表記:6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine
組成式:C23 H25 N9 O
SMILES:c1(nc(c2nccn2c1)Nc5ccc(N3CCN(CC3)C4COC4)cc5)c6cncc(n6)N
InChi:InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
別名:GS-9876
定義日:2020-02-03
最終更新日:2021-03-01
公開日:2020-03-11
識別子（ID）:6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine
H1N
H1N
表記:N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMIDE
組成式:C29 H32 N4 O3 S
SMILES:O=S(=O)(Nc1ccc2c(c1)C(C(=O)N2)C(=N/c3ccc(cc3)CN4CCCCC4)/c5ccccc5)CC
InChi:InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,27,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b30-28+/t27-/m0/s1
別名:HESPERADIN
定義日:2004-12-15
最終更新日:2021-03-01
識別子（ID）:N-{(3S)-2-oxo-3-[(Z)-phenyl{[4-(piperidin-1-ylmethyl)phenyl]imino}methyl]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide
R71
R71
表記:[4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE
組成式:C23 H27 Br F N O2
SMILES:O=C(c1ccc(Br)cc1)c2ccc(OCCCCCCN(CC=C)C)cc2F
InChi:InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
別名:Ro 48-8071
定義日:2002-01-09
最終更新日:2021-03-01
識別子（ID）:(4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone
H26
H26
表記:{2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid
組成式:C9 H13 N4 O5 P
SMILES:O=P(O)(O)CCOCCn1c2N=CNC(=O)c2nc1
InChi:InChI=1S/C9H13N4O5P/c14-9-7-8(10-5-11-9)13(6-12-7)1-2-18-3-4-19(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)
別名:9-(2-phosphonoethoxyethyl)hypoxanthine
定義日:2009-03-04
最終更新日:2021-03-01
識別子（ID）:{2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid
HWU
HWU
表記:(2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
組成式:C17 H27 N3 O16 P2 S
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3SC(C(O)C(O)C3NC(=O)C)CO)O)O
InChi:InChI=1S/C17H27N3O16P2S/c1-6(22)18-10-13(26)12(25)8(4-21)39-16(10)35-38(31,32)36-37(29,30)33-5-7-11(24)14(27)15(34-7)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12+,13-,14-,15-,16?/m1/s1
別名:URIDINE DIPHOSPHO-5-THIO-N-ACETYLGALACTOSAMINE
定義日:2014-04-30
最終更新日:2021-03-01
公開日:2014-05-28
識別子（ID）:(2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
HXK
HXK
表記:2-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid
組成式:C22 H28 O4 S
SMILES:O=C(O)c2ccccc2SCc1cc(O)cc(OCCCCCCCC)c1
InChi:InChI=1S/C22H28O4S/c1-2-3-4-5-6-9-12-26-19-14-17(13-18(23)15-19)16-27-21-11-8-7-10-20(21)22(24)25/h7-8,10-11,13-15,23H,2-6,9,12,16H2,1H3,(H,24,25)
別名:BPH-1182
定義日:2011-06-17
最終更新日:2021-03-01
公開日:2016-09-07
識別子（ID）:2-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid
HXT
HXT
表記:2-hydroxy-1-phenylethanone
組成式:C8 H8 O2
SMILES:O=C(c1ccccc1)CO
InChi:InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
別名:2-Hydroxyacetophenone
定義日:2013-12-26
最終更新日:2021-03-01
公開日:2014-07-16
識別子（ID）:2-hydroxy-1-phenylethanone
HYF
HYF
表記:4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BUT-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3-ENE-2,9-DIONE
組成式:C35 H52 O4
SMILES:O=C1C2(C(O)=C(C(=O)C1(CC(CC=C(/C)C)C2(C)CCC=C(/C)C)CC=C(/C)C)CC=C(/C)C)C(=O)C(C)C
InChi:InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33-,34-,35+/m1/s1
別名:HYPERFORIN
定義日:2002-06-25
最終更新日:2021-03-01
識別子（ID）:(1R,5S,6R,7R)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
H8G
H8G
表記:N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea
組成式:C20 H26 N4 O
SMILES:CCN(CC)C(=O)NC3C=C2c4cccc1c4c(cn1)CC2N(C)C3
InChi:InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
別名:lisuride
定義日:2018-06-15
最終更新日:2021-03-01
公開日:2018-08-29
識別子（ID）:N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea
H8H
H8H
表記:N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE
組成式:C27 H32 Cl N5 O5
SMILES:Clc2ccc1OCOc1c2Nc6ncnc5c6c(OC3CCOCC3)cc(OCCN4CCN(C)CC4)c5
InChi:InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
別名:SARACATINIB
定義日:2006-06-14
最終更新日:2021-03-01
識別子（ID）:N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine
H8J
H8J
表記:(8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide
組成式:C21 H27 N3 O2
SMILES:CCC(CO)NC(=O)C3C=C2c4cccc1c4c(cn1C)CC2N(C)C3
InChi:InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1
別名:methysergide
定義日:2018-06-15
最終更新日:2021-03-01
公開日:2018-08-29
識別子（ID）:(8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide
H8M
H8M
表記:(1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
組成式:C21 H23 Cl N2 O2
SMILES:COc4ccc(CC1c2c(CCN1)c3cc(C)ccc3n2)c(c4OC)Cl
InChi:InChI=1S/C21H23ClN2O2/c1-12-4-6-16-15(10-12)14-8-9-23-17(20(14)24-16)11-13-5-7-18(25-2)21(26-3)19(13)22/h4-7,10,17,23-24H,8-9,11H2,1-3H3/t17-/m0/s1
別名:LY266097
定義日:2018-06-15
最終更新日:2021-03-01
公開日:2018-08-29
識別子（ID）:(1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
HBN
HBN
表記:N-(2-NAPHTHYL)HISTIDINAMIDE
組成式:C16 H16 N4 O
SMILES:O=C(Nc2cc1ccccc1cc2)C(N)Cc3cncn3
InChi:InChI=1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1
別名:L-HISTIDINE BETA NAPHTHYLAMIDE
定義日:2004-04-05
最終更新日:2021-03-01
識別子（ID）:N-naphthalen-2-yl-D-histidinamide
HBV
HBV
表記:3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide
組成式:C20 H27 F N2 O2
SMILES:C(C13CC2CC(C1)CC(C2)C3)N(C)Cc4c(F)cc(C(=O)NO)cc4
InChi:InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)/t13-,14+,15-,20-
別名:Bavarostat
定義日:2018-06-25
最終更新日:2021-03-01
公開日:2018-08-29
識別子（ID）:3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide
HBY
HBY
表記:(S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE
組成式:C15 H20 N2 O3 S2
SMILES:S=C2Nc1c(cc(OC)cc1)N(C(=O)OC(C)C)C2CSC
InChi:InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1
別名:HBY 097
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:1-methylethyl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-thioxo-3,4-dihydroquinoxaline-1(2H)-carboxylate
HC5
HC5
表記:(R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM
組成式:C13 H26 N O4
SMILES:O=C(O)CC(OC(=O)CCCCC)C[N+](C)(C)C
InChi:InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1
別名:HEXANOYLCARNITINE
定義日:2006-05-26
最終更新日:2021-03-01
識別子（ID）:(2R)-3-carboxy-2-(hexanoyloxy)-N,N,N-trimethylpropan-1-aminium
HCD
HCD
表記:(3alpha,8alpha)-cholest-5-ene-3,20-diol
組成式:C27 H46 O2
SMILES:OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)(C)CCCC(C)C
InChi:InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
別名:20S-hydroxycholesterol
定義日:2010-06-02
最終更新日:2021-03-01
識別子（ID）:(3alpha,8alpha)-cholest-5-ene-3,20-diol
HCE
HCE
表記:{(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-L-methionine
組成式:C16 H24 N6 O3 S
SMILES:O=C(O)C(N)CCSCC3CN(Cc2cnc1c2ncnc1N)CC3O
InChi:InChI=1S/C16H24N6O3S/c17-11(16(24)25)1-2-26-7-10-5-22(6-12(10)23)4-9-3-19-14-13(9)20-8-21-15(14)18/h3,8,10-12,19,23H,1-2,4-7,17H2,(H,24,25)(H2,18,20,21)/t10-,11+,12+/m1/s1
別名:homocysteine-DADMe-Immucillin-A
定義日:2012-05-11
最終更新日:2021-03-01
公開日:2013-05-01
識別子（ID）:{(3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-L-methionine

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件を2025-07-09に公開中

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