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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
YWI
YWI
表記:5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine
組成式:C26 H28 Br N6 O8 P
SMILES:Brc1cccc(c1)c1cccc(c1)C(=O)NCCCOP(=O)(O)OCC1OC(CC1O)n1cnc2c1N=C(N)NC2=O
InChi:InChI=1S/C26H28BrN6O8P/c27-18-7-2-5-16(11-18)15-4-1-6-17(10-15)24(35)29-8-3-9-39-42(37,38)40-13-20-19(34)12-21(41-20)33-14-30-22-23(33)31-26(28)32-25(22)36/h1-2,4-7,10-11,14,19-21,34H,3,8-9,12-13H2,(H,29,35)(H,37,38)(H3,28,31,32,36)/t19-,20+,21+/m0/s1
定義日:2023-03-01
最終更新日:2023-06-02
公開日:2023-06-07
識別子(ID):5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine
YZI
YZI
表記:(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
組成式:C19 H27 Cl F N5 O2
SMILES:O=C(N1CCN(C)CC1)N1CC(CC(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C19H27ClFN5O2/c1-24-4-6-25(7-5-24)19(28)26-11-13(10-22)8-14(12-26)18(27)23-15-2-3-16(20)17(21)9-15/h2-3,9,13-14H,4-8,10-12,22H2,1H3,(H,23,27)/t13-,14-/m0/s1
定義日:2023-03-06
最終更新日:2023-06-02
公開日:2023-06-07
識別子(ID):(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
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
Z1I
Z1I
表記:(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
組成式:C21 H31 Cl F N5 O2
SMILES:CC1CN(CC(C)N1C)C(=O)N1CC(CC(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C21H31ClFN5O2/c1-13-9-27(10-14(2)26(13)3)21(30)28-11-15(8-24)6-16(12-28)20(29)25-17-4-5-18(22)19(23)7-17/h4-5,7,13-16H,6,8-12,24H2,1-3H3,(H,25,29)/t13-,14+,15-,16-/m0/s1
定義日:2023-03-06
最終更新日:2023-06-02
公開日:2023-06-07
識別子(ID):(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
ZNF
ZNF
表記:(3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
組成式:C20 H28 Cl F N4 O2
SMILES:CC1CN(CC(C)N1C)C(=O)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C20H28ClFN4O2/c1-13-10-26(11-14(2)24(13)3)20(28)25-8-4-5-15(12-25)19(27)23-16-6-7-17(21)18(22)9-16/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H,23,27)/t13-,14+,15-/m0/s1
定義日:2023-03-17
最終更新日:2023-06-02
公開日:2023-06-07
識別子(ID):(3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
L7Z
L7Z
表記:2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione
組成式:C14 H16 O2
SMILES:Cc1ccc(CC2(C)C(=O)CCC2=O)cc1
InChi:InChI=1S/C14H16O2/c1-10-3-5-11(6-4-10)9-14(2)12(15)7-8-13(14)16/h3-6H,7-9H2,1-2H3
定義日:2022-11-16
最終更新日:2023-06-02
公開日:2023-06-07
識別子(ID):2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione
L8U
L8U
表記:2-bromanyl-1-(4-bromanyl-2-oxidanyl-phenyl)ethanone
組成式:C8 H6 Br2 O2
SMILES:Oc1cc(Br)ccc1C(=O)CBr
InChi:InChI=1S/C8H6Br2O2/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,11H,4H2
定義日:2022-11-16
最終更新日:2023-06-02
公開日:2023-06-07
識別子(ID):2-bromanyl-1-(4-bromanyl-2-oxidanyl-phenyl)ethanone
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
A1W
A1W
表記:2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
組成式:C23 H19 Cl N2 O
SMILES:O=C(CCl)N1N=C(c2ccccc2)C(C1c1ccccc1)c1ccccc1
InChi:InChI=1S/C23H19ClN2O/c24-16-20(27)26-23(19-14-8-3-9-15-19)21(17-10-4-1-5-11-17)22(25-26)18-12-6-2-7-13-18/h1-15,21,23H,16H2/t21-,23-/m0/s1
定義日:2023-04-20
最終更新日:2023-06-02
公開日:2023-06-07
識別子(ID):2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
OFU
OFU
表記:(4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
組成式:C23 H28 N7 O2 S
SMILES:C[CH](Oc1ccnc(n1)c2noc(n2)[C]3(C)CCCc4sc(N)c(C#N)c34)[CH]5CCC[NH+]5C
InChi:InChI=1S/C23H27N7O2S/c1-13(15-6-5-11-30(15)3)31-17-8-10-26-20(27-17)21-28-22(32-29-21)23(2)9-4-7-16-18(23)14(12-24)19(25)33-16/h8,10,13,15H,4-7,9,11,25H2,1-3H3/p+1/t13-,15-,23-/m0/s1
定義日:2022-09-06
最終更新日:2023-06-02
公開日:2023-06-07
識別子(ID):(4~{S})-2-azanyl-4-methyl-4-[3-[4-[(1~{S})-1-[(2~{S})-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
QAO
QAO
表記:2-chloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
組成式:C23 H19 Cl2 F6 N3 O2 S
SMILES:FS(F)(F)(F)(F)c1ccc(cc1)N(C(=O)C(Cl)Cl)C(c1cccnc1)C(=O)NCCc1cccc(F)c1
InChi:InChI=1S/C23H19Cl2F6N3O2S/c24-21(25)23(36)34(18-6-8-19(9-7-18)37(27,28,29,30)31)20(16-4-2-11-32-14-16)22(35)33-12-10-15-3-1-5-17(26)13-15/h1-9,11,13-14,20-21H,10,12H2,(H,33,35)/t20-/m1/s1
定義日:2022-06-03
最終更新日:2023-06-02
公開日:2023-06-07
識別子(ID):2,2-dichloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
RBR
RBR
表記:rocuronium
組成式:C32 H53 N2 O4
SMILES:C=CC[N+]1(CCCC1)C1CC2C3CCC4CC(O)C(CC4(C)C3CCC2(C)C1OC(C)=O)N1CCOCC1
InChi:InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
定義日:2022-10-17
最終更新日:2023-06-02
公開日:2023-06-07
識別子(ID):17alpha-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16alpha-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]-5beta,8alpha,14beta-androstane
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
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
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
I3R
I3R
表記:2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
組成式:C19 H15 Cl N4 O
SMILES:O=C(CCl)N1N=C(CC1c1cccc2nccnc21)c1ccccc1
InChi:InChI=1S/C19H15ClN4O/c20-12-18(25)24-17(11-16(23-24)13-5-2-1-3-6-13)14-7-4-8-15-19(14)22-10-9-21-15/h1-10,17H,11-12H2/t17-/m1/s1
定義日:2023-05-03
最終更新日:2023-06-02
公開日:2023-06-07
識別子(ID):2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
I8F
I8F
表記:(2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
組成式:C24 H34 N2 O4
SMILES:OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCCN2C(=O)CCC3CCCCC3
InChi:InChI=1S/C24H34N2O4/c27-22(15-14-18-9-3-1-4-10-18)26-16-8-7-13-21(26)23(28)25-20(24(29)30)17-19-11-5-2-6-12-19/h2,5-6,11-12,18,20-21H,1,3-4,7-10,13-17H2,(H,25,28)(H,29,30)/t20-,21-/m0/s1
定義日:2022-06-14
最終更新日:2023-06-02
公開日:2023-06-07
識別子(ID):(2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic 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

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件を2024-09-11に公開中

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