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485
485
表記:[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID
組成式:C17 H24 N2 O8
SMILES:O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2OC(C(O)C(O)C2O)C
InChi:InChI=1S/C17H24N2O8/c1-7-12(21)13(22)14(23)15(27-7)11(17(25)26)19-16(24)10(18)6-8-2-4-9(20)5-3-8/h2-5,7,10-15,20-23H,6,18H2,1H3,(H,19,24)(H,25,26)/t7-,10+,11+,12+,13+,14-,15+/m1/s1
別名:SB-284485
定義日:2001-07-05
最終更新日:2021-03-01
識別子（ID）:3,7-anhydro-2,8-dideoxy-2-(L-tyrosylamino)-D-threo-L-galacto-octonic acid
48U
48U
表記:4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
組成式:C19 H19 Cl F N3 O4 S2
SMILES:Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(c1ccc(C(=O)N(C)C)cc1F)CC2)cc3
InChi:InChI=1S/C19H19ClFN3O4S2/c1-23(2)18(25)12-3-5-16(14(21)11-12)24-9-7-15(19(24)26)22-30(27,28)10-8-13-4-6-17(20)29-13/h3-6,8,10-11,15,22H,7,9H2,1-2H3/b10-8+/t15-/m0/s1
別名:GTC000101
定義日:2015-02-13
最終更新日:2021-03-01
公開日:2015-09-30
識別子（ID）:4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
492
492
表記:1-(2,2'-bithiophen-5-yl)methanamine
組成式:C9 H9 N S2
SMILES:s2c(c1sc(cc1)CN)ccc2
InChi:InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
別名:(5-thiophen-2-ylthiophen-2-yl)methylamine
定義日:2009-01-20
最終更新日:2021-03-01
識別子（ID）:1-(2,2'-bithiophen-5-yl)methanamine
49X
49X
表記:(1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol
組成式:C39 H67 N O8
SMILES:O=C(NC(/C=C/C1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCc2ccccc2
InChi:InChI=1S/C39H67NO8/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-32(42)36(44)31(27-28-33-37(45)39(47)38(46)34(29-41)48-33)40-35(43)26-21-15-12-13-17-22-30-23-18-16-19-24-30/h16,18-19,23-24,27-28,31-34,36-39,41-42,44-47H,2-15,17,20-22,25-26,29H2,1H3,(H,40,43)/b28-27+/t31-,32+,33+,34+,36-,37-,38-,39+/m0/s1
別名:GCK152
定義日:2015-02-18
最終更新日:2021-03-01
公開日:2015-05-27
識別子（ID）:(1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol
4AD
4AD
表記:4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSPHATE
組成式:C14 H21 N7 O9 P
SMILES:O=C(N)CC(C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)[NH3+]
InChi:InChI=1S/C14H20N7O9P/c15-5(1-7(16)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23-24H,1-2,15H2,(H2,16,22)(H,26,27)(H2,17,18,19)/p+1/t5-,6+,9+,10+,13+/m0/s1
別名:ASNAMP
定義日:2005-05-20
最終更新日:2021-03-01
識別子（ID）:5'-O-[(R)-{[(2S)-4-amino-2-ammonio-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]adenosine
4BQ
4BQ
表記:(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid
組成式:C18 H20 N2 O4
SMILES:O=C(O)C(N)CCC(=O)Nc2ccc(OCc1ccccc1)cc2
InChi:InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1
別名:N-[4-(phenylmethoxy)phenyl]-L-glutamine
定義日:2008-03-14
最終更新日:2021-03-01
識別子（ID）:N-[4-(benzyloxy)phenyl]-L-glutamine
4C0
4C0
表記:3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine
組成式:C19 H19 N3 O3
SMILES:O=C(O)C(NC(=O)CCc1ccccc1)Cc3nc2ccccc2n3
InChi:InChI=1S/C19H19N3O3/c23-18(11-10-13-6-2-1-3-7-13)22-16(19(24)25)12-17-20-14-8-4-5-9-15(14)21-17/h1-9,16H,10-12H2,(H,20,21)(H,22,23)(H,24,25)/t16-/m1/s1
別名:(R)-3-(1H-Benzoimidazol-2-yl)-2-(3-phenyl-propionylamino)-propionic acid
定義日:2009-10-22
最終更新日:2021-03-01
識別子（ID）:3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine
4D8
4D8
表記:(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
組成式:C29 H46 O3
SMILES:O=C(O)C1(C2CCC3=C(C2(CCC1O)C)CCC4(C)C(C(C)CCC=C(/C)C)CCC34)C
InChi:InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1
別名:4alpha-carboxy-4beta-methyl-zymosterol
定義日:2015-01-29
最終更新日:2021-03-01
公開日:2015-02-11
識別子（ID）:(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
4DW
4DW
表記:N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid
組成式:C20 H19 N5 O6
SMILES:c1(ccc(cc1)C(=O)NC(C(O)=O)[C@H]=[C@H]C(=O)O)CCc2c3c(nc2)NC(=NC3=O)N
InChi:InChI=1S/C20H19N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,7-9,13H,3,6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/b8-7+/t13-/m0/s1
別名:pemetrexed
定義日:2015-03-05
最終更新日:2021-03-01
公開日:2015-12-16
識別子（ID）:(2E,4S)-4-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pent-2-enedioic acid
4FZ
4FZ
表記:4-formylbenzenecarboximidamide
組成式:C8 H8 N2 O
SMILES:NC(=N)c1ccc(C=O)cc1
InChi:InChI=1S/C8H8N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-5H,(H3,9,10)
別名:4-formylbenzimidamide
定義日:2009-11-19
最終更新日:2021-03-01
識別子（ID）:4-methanoylbenzenecarboximidamide
4JG
4JG
表記:1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone
組成式:C16 H14 N2 O S
SMILES:O=C(c1sc(nc1C)Nc2ccc3c(c2)cccc3)C
InChi:InChI=1S/C16H14N2OS/c1-10-15(11(2)19)20-16(17-10)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,1-2H3,(H,17,18)
別名:1-(4-methyl-2-(naphthalen-2-ylamino)thiazol-5-yl)ethanone
定義日:2013-03-11
最終更新日:2021-03-01
公開日:2014-03-05
識別子（ID）:1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone
FSJ
FSJ
表記:(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(fluoromethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
組成式:C19 H35 F N4 O7
SMILES:C1(OC(=CCC1N)CF)OC2C(CC(C(C2O)OC3OCC(C(C3O)NC)(C)O)N)N
InChi:InChI=1S/C19H35FN4O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,21-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
別名:6'-fluoro sisomicin
定義日:2018-01-04
最終更新日:2021-03-01
公開日:2018-05-30
識別子（ID）:(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(fluoromethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
FST
FST
表記:O,O-diethyl O-{4-[(R)-methylsulfinyl]phenyl} phosphorothioate
組成式:C11 H17 O4 P S2
SMILES:O=S(c1ccc(OP(=S)(OCC)OCC)cc1)C
InChi:InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3/t18-/m1/s1
別名:Fensulfothion
定義日:2011-11-15
最終更新日:2021-03-01
公開日:2012-09-28
識別子（ID）:O,O-diethyl O-{4-[(R)-methylsulfinyl]phenyl} phosphorothioate
FTE
FTE
表記:phenylisothiocyanate
組成式:C7 H5 N S
SMILES:S=C=Nc1ccccc1
InChi:InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
別名:isothiocyanatobenzene
定義日:2011-02-01
最終更新日:2021-03-01
識別子（ID）:isothiocyanatobenzene
FTG
FTG
表記:(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
組成式:C31 H40 N8 O5
SMILES:O=C(C(CCC(CC3OC(n1c2ncnc(c2nc1)N)C(C3O)O)CNCc4ccccc4)N)NCCc5ccc(cc5)O
InChi:InChI=1S/C31H40N8O5/c32-23(30(43)35-13-12-19-6-9-22(40)10-7-19)11-8-21(16-34-15-20-4-2-1-3-5-20)14-24-26(41)27(42)31(44-24)39-18-38-25-28(33)36-17-37-29(25)39/h1-7,9-10,17-18,21,23-24,26-27,31,34,40-42H,8,11-16,32H2,(H,35,43)(H2,33,36,37)/t21-,23-,24+,26+,27+,31+/m0/s1
別名:(S)-SKI-72
定義日:2018-04-16
最終更新日:2021-03-01
公開日:2018-05-23
識別子（ID）:(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide (non-preferred name)
FU9
FU9
表記:3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid
組成式:C22 H16 F3 N5 O2
SMILES:FC(F)(F)c1cc(ccc1)Nc5nc2cc(C(=O)O)ccc2c3c5nc(nc3)NC4CC4
InChi:InChI=1S/C22H16F3N5O2/c23-22(24,25)12-2-1-3-14(9-12)27-19-18-16(10-26-21(30-18)28-13-5-6-13)15-7-4-11(20(31)32)8-17(15)29-19/h1-4,7-10,13H,5-6H2,(H,27,29)(H,31,32)(H,26,28,30)
別名:CX-5279
定義日:2011-03-21
最終更新日:2021-03-01
識別子（ID）:3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid
FUN
FUN
表記:5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID
組成式:C12 H11 Cl N2 O5 S
SMILES:O=S(=O)(N)c1c(Cl)cc(c(C(=O)O)c1)NCc2occc2
InChi:InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
別名:Furosemide
定義日:2005-09-13
最終更新日:2021-03-01
識別子（ID）:4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid
FUP
FUP
表記:2',3'-DIDEOXY-3'-FLUORO-URIDIDINE-5'-DIPHOSPHATE
組成式:C9 H13 F N2 O10 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2F
InChi:InChI=1S/C9H13FN2O10P2/c10-5-3-8(12-2-1-7(13)11-9(12)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,11,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
別名:FUDP
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:2',3'-dideoxy-3'-fluorouridine 5'-(trihydrogen diphosphate)
FVX
FVX
表記:Fluvoxamine
組成式:C15 H21 F3 N2 O2
SMILES:FC(F)(F)c1ccc(C(=NOCCN)CCCCOC)cc1
InChi:InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
別名:2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine
定義日:2012-04-23
最終更新日:2021-03-01
識別子（ID）:2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine
FXV
FXV
表記:METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINOBENZYL)-PROPIONATE
組成式:C25 H27 N4 O4
SMILES:O=C(OC)C(Cc1cc(C(=[NH2+])N)ccc1)C(NC(=O)c3ccc(c2cc[n+]([O-])cc2)cc3)C
InChi:InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1/t16-,22-/m1/s1
別名:FXV673
定義日:2002-01-31
最終更新日:2021-03-01
識別子（ID）:amino{3-[(2R,3R)-2-(methoxycarbonyl)-3-({[4-(1-oxidopyridin-4-yl)phenyl]carbonyl}amino)butyl]phenyl}methaniminium
FYP
FYP
表記:ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
組成式:C15 H14 F N3 O3
SMILES:CCOC(c3c2CN(C(c1c(ccc(c1)F)n2cn3)=O)C)=O
InChi:InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
別名:Flumazenil
定義日:2018-04-25
最終更新日:2021-03-01
公開日:2018-06-27
識別子（ID）:ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
G1R
G1R
表記:[(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
組成式:C15 H23 N5 O15 P2
SMILES:O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC3OC(O)C(O)C3O)N
InChi:InChI=1S/C15H23N5O15P2/c16-15-18-11-6(12(25)19-15)17-3-20(11)13-9(23)7(21)4(33-13)1-31-36(27,28)35-37(29,30)32-2-5-8(22)10(24)14(26)34-5/h3-5,7-10,13-14,21-24,26H,1-2H2,(H,27,28)(H,29,30)(H3,16,18,19,25)/t4-,5-,7+,8-,9-,10-,13-,14+/m1/s1
別名:GUANOSINE DIPHOSPHORIBOSE
定義日:2006-08-30
最終更新日:2021-03-01
識別子（ID）:[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
G23
G23
表記:(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
組成式:C23 H27 N3 O4 S
SMILES:O=C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=O)O)(C)C)Cc3ccccc3
InChi:InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1
別名:GR123976
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:(2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
G2K
G2K
表記:2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
組成式:C25 H25 Cl N4 O5
SMILES:C2(=O)C(O)=C(C(=O)NCCc1ccccc1)N=C(N2)C3CCCN3C(COc4ccccc4Cl)=O
InChi:InChI=1S/C25H25ClN4O5/c26-17-9-4-5-11-19(17)35-15-20(31)30-14-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-13-12-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1
別名:SRI-29843
定義日:2017-07-11
最終更新日:2021-03-01
公開日:2018-01-03
識別子（ID）:2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
G2R
G2R
表記:[(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
組成式:C15 H23 N5 O14 P2
SMILES:O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O
InChi:InChI=1S/C15H23N5O14P2/c16-15-18-12-8(13(25)19-15)17-4-20(12)14-11(24)10(23)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(22)5(21)1-30-6/h4-7,9-11,14,21-24H,1-3H2,(H,26,27)(H,28,29)(H3,16,18,19,25)/t5-,6+,7+,9-,10-,11+,14+/m0/s1
別名:GUANOSINE DIPHOSPHORIBOSE INTERMEDIATE
定義日:2006-08-30
最終更新日:2021-03-01
識別子（ID）:[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

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件を2024-10-09に公開中

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