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LR4
LR4
表記:(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
組成式:C23 H27 N7 O S
SMILES:C[CH]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
InChi:InChI=1S/C23H27N7OS/c1-14-13-29(3)10-11-30(14)18-8-4-6-16(26-18)21-27-22(31-28-21)23(2)9-5-7-17-19(23)15(12-24)20(25)32-17/h4,6,8,14H,5,7,9-11,13,25H2,1-3H3/t14-,23-/m0/s1
別名:(4S)-2-azanyl-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
定義日:2022-07-11
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
U38
U38
表記:Estradiol-17beta-glucuronide
組成式:C24 H32 O8
SMILES:C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O
InChi:InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
定義日:2023-05-12
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
U5L
U5L
表記:(2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
組成式:C26 H32 O4
SMILES:Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O
InChi:InChI=1S/C26H32O4/c1-15-8-11-20(17-9-10-17)23(22(15)24(25(27)28)30-26(3,4)5)19-12-13-21-18(16(19)2)7-6-14-29-21/h8,11-13,17,24H,6-7,9-10,14H2,1-5H3,(H,27,28)/t24-/m0/s1
定義日:2023-01-26
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
U5S
U5S
表記:(2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
組成式:C25 H27 F O4
SMILES:Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5)C(O)=O
InChi:InChI=1S/C25H27FO4/c1-13-5-10-18(15-6-7-15)22(21(13)24(25(27)28)30-16-8-9-16)19-12-20(26)23-17(14(19)2)4-3-11-29-23/h5,10,12,15-16,24H,3-4,6-9,11H2,1-2H3,(H,27,28)/t24-/m0/s1
定義日:2023-01-26
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
U60
U60
表記:(2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid
組成式:C25 H28 O4
SMILES:Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH](OC5CC5)C(O)=O
InChi:InChI=1S/C25H28O4/c1-14-5-10-20(16-6-7-16)23(22(14)24(25(26)27)29-17-8-9-17)19-11-12-21-18(15(19)2)4-3-13-28-21/h5,10-12,16-17,24H,3-4,6-9,13H2,1-2H3,(H,26,27)/t24-/m0/s1
定義日:2023-01-26
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid
06L
06L
表記:Betulinic acid
組成式:C30 H48 O3
SMILES:CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O
InChi:InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
定義日:2022-09-28
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid
06Q
06Q
表記:N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
組成式:C34 H35 F N4 O6
SMILES:O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5
InChi:InChI=1S/C34H35FN4O6/c35-25-14-12-21(13-15-25)17-27(39-33(43)29-19-23-9-4-5-11-28(23)45-29)32(42)38-26(18-24-10-6-16-36-31(24)41)30(40)34(44)37-20-22-7-2-1-3-8-22/h1-5,7-9,11-15,19,24,26-27,30,40H,6,10,16-18,20H2,(H,36,41)(H,37,44)(H,38,42)(H,39,43)/t24-,26-,27-,30-/m0/s1
定義日:2022-09-29
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
VK9
VK9
表記:~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide
組成式:C18 H27 N7 O2 S2
SMILES:Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[CH]3CCSS3)cnc12
InChi:InChI=1S/C18H27N7O2S2/c19-17-16-18(23-11-22-17)25(12-24-16)10-15(27)21-8-3-7-20-14(26)5-2-1-4-13-6-9-28-29-13/h11-13H,1-10H2,(H,20,26)(H,21,27)(H2,19,22,23)/t13-/m1/s1
定義日:2023-03-09
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide
JCA
JCA
表記:N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
組成式:C27 H30 N8 O S
SMILES:CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
InChi:InChI=1S/C27H30N8OS/c1-18-3-8-21(15-22(18)31-27-32-23(17-37-27)25-29-10-9-24(28)33-25)30-26(36)20-6-4-19(5-7-20)16-35-13-11-34(2)12-14-35/h3-10,15,17H,11-14,16H2,1-2H3,(H,30,36)(H,31,32)(H2,28,29,33)
定義日:2022-04-25
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:~{N}-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
DYQ
DYQ
表記:1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
組成式:C21 H17 N5 O3
SMILES:O=C1N(C)C2CC2C1(O)C#Cc1cc(ccc1)n1nc(c2cccnc21)C(N)=O
InChi:InChI=1S/C21H17N5O3/c1-25-16-11-15(16)21(29,20(25)28)8-7-12-4-2-5-13(10-12)26-19-14(6-3-9-23-19)17(24-26)18(22)27/h2-6,9-10,15-16,29H,11H2,1H3,(H2,22,27)/t15-,16+,21-/m0/s1
定義日:2021-12-01
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
VSU
VSU
表記:tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7
組成式:C24 H30 N3 O13 V3
SMILES:O.CCC1=C2O[V+5]3(=O)(O[V+5]4(=O)O[V+5]5(=O)(OC6=C(CC)N(C)C=CC6=[O-]5)(O3)[O]4=C7C=C[N+](C)C(=C7[O-])CC)[O-]=C2C=CN1C
InChi:InChI=1S/3C8H11NO2.H2O.6O.3V/c3*1-3-6-8(11)7(10)4-5-9(6)2
定義日:2023-03-31
最終更新日:2023-06-02
公開日:2023-06-07
VTU
VTU
表記:bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2
組成式:C16 H20 N2 O6 V
SMILES:CCC1=C2O[V+4]3(=O)(=O)(OC4=C(CC)N(C)C=CC4=[O-]3)[O-]=C2C=CN1C
InChi:InChI=1S/2C8H11NO2.2O.V/c2*1-3-6-8(11)7(10)4-5-9(6)2
別名:2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide
定義日:2023-03-31
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide
VTZ
VTZ
表記:1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)V(IV)O4
組成式:C8 H10 N O6 V
SMILES:CCC1=C2O[V+4]([O-])([O-])([O-])(=O)[O-]=C2C=CN1C
InChi:InChI=1S/C8H11NO2.4O.V/c1-3-6-8(11)7(10)4-5-9(6)2
定義日:2023-03-31
最終更新日:2023-06-02
公開日:2023-06-07
VU6
VU6
表記:(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile
組成式:C24 H27 N7 O S
SMILES:C[CH]1CNCCN1c2nccc(n2)c3noc4c3CCC[C]45CCCc6sc(N)c(C#N)c56
InChi:InChI=1S/C24H27N7OS/c1-14-13-27-10-11-31(14)23-28-9-6-17(29-23)20-15-4-2-7-24(21(15)32-30-20)8-3-5-18-19(24)16(12-25)22(26)33-18/h6,9,14,27H,2-5,7-8,10-11,13,26H2,1H3/t14-,24-/m0/s1
定義日:2023-04-04
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile
RWR
RWR
表記:(2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
組成式:C25 H30 O4
SMILES:Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
InChi:InChI=1S/C25H30O4/c1-15-7-11-19(16-8-9-16)22(21(15)23(24(26)27)29-25(2,3)4)18-10-12-20-17(14-18)6-5-13-28-20/h7,10-12,14,16,23H,5-6,8-9,13H2,1-4H3,(H,26,27)/t23-/m0/s1
定義日:2022-12-07
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
TI5
TI5
表記:5-methylpyrimidin-4-amine
組成式:C5 H7 N3
SMILES:Cc1cncnc1N
InChi:InChI=1S/C5H7N3/c1-4-2-7-3-8-5(4)6/h2-3H,1H3,(H2,6,7,8)
定義日:2023-01-05
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:5-methylpyrimidin-4-amine
TJ9
TJ9
表記:~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide
組成式:C9 H10 N4 O S2
SMILES:CC(=O)Nc1sc(c(C)n1)c2csc(N)n2
InChi:InChI=1S/C9H10N4OS2/c1-4-7(6-3-15-8(10)13-6)16-9(11-4)12-5(2)14/h3H,1-2H3,(H2,10,13)(H,11,12,14)
定義日:2023-01-05
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide
W2Q
W2Q
表記:(2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
組成式:C24 H26 O4
SMILES:Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC5CC5)C(O)=O
InChi:InChI=1S/C24H26O4/c1-14-4-10-19(15-5-6-15)22(21(14)23(24(25)26)28-18-8-9-18)17-7-11-20-16(13-17)3-2-12-27-20/h4,7,10-11,13,15,18,23H,2-3,5-6,8-9,12H2,1H3,(H,25,26)/t23-/m0/s1
定義日:2023-04-26
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
IT0
IT0
表記:3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid
組成式:C17 H13 N3 O4
SMILES:OC(=O)c1cccc(n2cc(Cc3ccccc3)nn2)c1C(O)=O
InChi:InChI=1S/C17H13N3O4/c21-16(22)13-7-4-8-14(15(13)17(23)24)20-10-12(18-19-20)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,21,22)(H,23,24)
定義日:2022-07-14
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid
ITK
ITK
表記:[3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid
組成式:C16 H16 N3 O3 P
SMILES:Cc1ccc(cc1)c2cn(nn2)c3cccc(C[P](O)(O)=O)c3
InChi:InChI=1S/C16H16N3O3P/c1-12-5-7-14(8-6-12)16-10-19(18-17-16)15-4-2-3-13(9-15)11-23(20,21)22/h2-10H,11H2,1H3,(H2,20,21,22)
定義日:2022-07-14
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:[3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid
ITV
ITV
表記:[2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid
組成式:C15 H14 N3 O3 P
SMILES:O[P](O)(=O)Cc1ccccc1n2cc(nn2)c3ccccc3
InChi:InChI=1S/C15H14N3O3P/c19-22(20,21)11-13-8-4-5-9-15(13)18-10-14(16-17-18)12-6-2-1-3-7-12/h1-10H,11H2,(H2,19,20,21)
定義日:2022-07-14
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:[2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid
IU3
IU3
表記:3-[4-(3-aminophenyl)-1,2,3-triazol-1-yl]phthalic acid
組成式:C16 H12 N4 O4
SMILES:Nc1cccc(c1)c2cn(nn2)c3cccc(C(O)=O)c3C(O)=O
InChi:InChI=1S/C16H12N4O4/c17-10-4-1-3-9(7-10)12-8-20(19-18-12)13-6-2-5-11(15(21)22)14(13)16(23)24/h1-8H,17H2,(H,21,22)(H,23,24)
定義日:2022-07-14
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:3-[4-(3-aminophenyl)-1,2,3-triazol-1-yl]phthalic acid
IU7
IU7
表記:3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid
組成式:C18 H16 N4 O5
SMILES:NCCOc1ccc(cc1)c2cn(nn2)c3cccc(C(O)=O)c3C(O)=O
InChi:InChI=1S/C18H16N4O5/c19-8-9-27-12-6-4-11(5-7-12)14-10-22(21-20-14)15-3-1-2-13(17(23)24)16(15)18(25)26/h1-7,10H,8-9,19H2,(H,23,24)(H,25,26)
定義日:2022-07-14
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid
WS0
WS0
表記:{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
組成式:C22 H26 N4 O3
SMILES:O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=Nc2c(ncnc2N)OC1(C)C
InChi:InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14-
定義日:2022-10-17
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
WTT
WTT
表記:[(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
組成式:C30 H28 F3 N3 O4
SMILES:O=C(O)CC1CCC(CC1)c1ccc(cc1)c1ccc2nc(cn2c1)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChi:InChI=1S/C30H28F3N3O4/c31-30(32,33)40-25-12-3-20(4-13-25)16-34-29(39)26-18-36-17-24(11-14-27(36)35-26)23-9-7-22(8-10-23)21-5-1-19(2-6-21)15-28(37)38/h3-4,7-14,17-19,21H,1-2,5-6,15-16H2,(H,34,39)(H,37,38)/t19-,21-
定義日:2022-10-18
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:[(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid

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件を2024-07-24に公開中

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