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GJF
GJF
表記:(1~{R},3~{S},6~{R},8~{R},9~{R},10~{S},12~{S},15~{R},17~{R},18~{R})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol
組成式:C20 H24 N10 O10 P2 S2
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](O)[CH](CO[P](S)(=O)O[CH]4[CH]3O)O[CH]5n6cnc7c(N)ncnc67
InChi:InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-,41+,42+/m1/s1
定義日:2022-05-15
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:(1~{R},3~{S},6~{R},8~{R},9~{R},10~{S},12~{S},15~{R},17~{R},18~{R})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol
1LT
1LT
表記:(2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
組成式:C19 H22 F3 N5 O2 S
SMILES:O=C(Nc1nc(c(s1)c2ccnc(c2)C(C)(C)C(F)(F)F)C)N3C(C(=O)N)CCC3
InChi:InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
別名:Alpelisib
定義日:2013-03-22
最終更新日:2022-09-30
公開日:2014-04-02
識別子（ID）:(2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
R28
R28
表記:propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
組成式:C32 H41 N7 O4
SMILES:CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:InChI=1S/C32H41N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h10-13,16-20H,9,14-15H2,1-8H3,(H,34,40)(H,33,35,36)
別名:Mobocertinib, bound form
定義日:2020-08-26
最終更新日:2022-09-28
公開日:2022-02-23
識別子（ID）:propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
R2E
R2E
表記:1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
組成式:C23 H23 Cl2 F N4 O3
SMILES:CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC
InChi:InChI=1S/C23H23Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28,29)
別名:Poziotinib, bound form
定義日:2020-08-26
最終更新日:2022-09-28
公開日:2022-02-23
識別子（ID）:1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
94M
94M
表記:6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
組成式:C14 H15 Cl N6 O
SMILES:Clc3nc(nc1c3ncn1Cc2ncc(c(OC)c2C)C)N
InChi:InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
別名:BIIB021
定義日:2010-07-30
最終更新日:2022-09-28
識別子（ID）:6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
72Q
72Q
表記:3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
組成式:C17 H12 F3 N O4 S
SMILES:N#Cc1cc(cc(c1)F)Oc2ccc(c3c2C(F)C(C3O)F)S(C)(=O)=O
InChi:InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1
別名:Belzutifan
定義日:2016-08-17
最終更新日:2022-09-28
公開日:2016-08-31
識別子（ID）:3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
1IX
1IX
表記:(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
組成式:C24 H21 Cl F N5 O3
SMILES:COc1ccc(nn1)[CH](O)c2cc(c(F)cc2Cl)c3ncnc4cc(ccc34)N5CCOCC5
InChi:InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1
別名:Nedisertib
定義日:2021-06-11
最終更新日:2022-09-28
公開日:2022-01-12
識別子（ID）:(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
7LD
7LD
表記:(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
組成式:C20 H25 N3 O
SMILES:n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C
InChi:InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
別名:Lysergic acid diethylamide
定義日:2016-11-10
最終更新日:2022-09-27
公開日:2017-02-01
識別子（ID）:(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
92S
92S
表記:1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
組成式:C24 H28 F N3 O
SMILES:CN1CCN2[CH]3CCN(CCCC(=O)c4ccc(F)cc4)C[CH]3c5cccc1c25
InChi:InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1
別名:lumateperone
定義日:2022-01-01
最終更新日:2022-09-27
公開日:2022-01-26
識別子（ID）:1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
IMH
IMH
表記:1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL
組成式:C11 H14 N4 O4
SMILES:OC1C(NC(CO)C1O)c1c[NH]c2c1N=CNC2=O
InChi:InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
別名:Forodesine
定義日:1999-07-08
最終更新日:2022-09-26
識別子（ID）:7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
KFC
KFC
表記:~{N}-cyclopentyl-6-methyl-4-phenylazanyl-quinoline-2-carboxamide
組成式:C22 H23 N3 O
SMILES:Cc1ccc2nc(cc(Nc3ccccc3)c2c1)C(=O)NC4CCCC4
InChi:InChI=1S/C22H23N3O/c1-15-11-12-19-18(13-15)20(23-16-7-3-2-4-8-16)14-21(25-19)22(26)24-17-9-5-6-10-17/h2-4,7-8,11-14,17H,5-6,9-10H2,1H3,(H,23,25)(H,24,26)
定義日:2022-05-25
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:~{N}-cyclopentyl-6-methyl-4-phenylazanyl-quinoline-2-carboxamide
Z9A
Z9A
表記:methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
組成式:C18 H24 Br N3 O5
SMILES:Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)OC)cc1
InChi:InChI=1S/C18H24BrN3O5/c1-11(18(26)27-2)21-17(25)14(10-15(20)23)22-16(24)5-3-4-12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t11-,14+/m0/s1
定義日:2021-04-13
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
Z9G
Z9G
表記:N~2~-[4-(4-bromophenyl)butanoyl]-D-asparagine
組成式:C14 H17 Br N2 O4
SMILES:Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)O)cc1
InChi:InChI=1S/C14H17BrN2O4/c15-10-6-4-9(5-7-10)2-1-3-13(19)17-11(14(20)21)8-12(16)18/h4-7,11H,1-3,8H2,(H2,16,18)(H,17,19)(H,20,21)/t11-/m1/s1
定義日:2021-04-13
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:N~2~-[4-(4-bromophenyl)butanoyl]-D-asparagine
UA6
UA6
表記:2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide
組成式:C23 H15 F6 N3 O
SMILES:FC(F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c2ccccc2)c(c1)C(F)(F)F
InChi:InChI=1S/C23H15F6N3O/c24-22(25,26)17-11-10-16(20(15-17)23(27,28)29)14-21(33)32(19-8-2-1-3-9-19)13-5-7-18-6-4-12-30-31-18/h1-4,6,8-12,15H,13-14H2
定義日:2022-08-15
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide
UAF
UAF
表記:N-methyl-N-phenyl[(3aM)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1H)-yl]ethanethioamide
組成式:C16 H14 F3 N3 S
SMILES:FC(F)(F)C1=C2C=CC=C2NN1CC(=S)N(C)c1ccccc1
InChi:InChI=1S/C16H14F3N3S/c1-21(11-6-3-2-4-7-11)14(23)10-22-15(16(17,18)19)12-8-5-9-13(12)20-22/h2-9,20H,10H2,1H3
定義日:2022-08-15
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:N-methyl-N-phenyl[(3aM)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1H)-yl]ethanethioamide
WIR
WIR
表記:(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
組成式:C22 H26 N8 O
SMILES:CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC1c2ccccc2CC1O
InChi:InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
定義日:2022-09-13
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
YX7
YX7
表記:[(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
組成式:C9 H19 B N2 O4
SMILES:O=C(NC(CC(N)=O)B(O)O)CCCCC
InChi:InChI=1S/C9H19BN2O4/c1-2-3-4-5-9(14)12-7(10(15)16)6-8(11)13/h7,15-16H,2-6H2,1H3,(H2,11,13)(H,12,14)/t7-/m1/s1
定義日:2021-04-05
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:[(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
W58
W58
表記:5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine
組成式:C13 H15 N
SMILES:C1CC=C(CN1)c2ccc3CCc3c2
InChi:InChI=1S/C13H15N/c1-2-13(9-14-7-1)12-6-4-10-3-5-11(10)8-12/h2,4,6,8,14H,1,3,5,7,9H2
定義日:2021-12-09
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine
0TL
0TL
表記:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
組成式:C11 H16 N5 O8 P
SMILES:Nc1ncnc2n(cnc12)[C]3(CO)O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C11H16N5O8P/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-17)8(19)7(18)5(24-11)1-23-25(20,21)22/h3-5,7-8,17-19H,1-2H2,(H2,12,13,14)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1
定義日:2021-06-14
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
W96
W96
表記:N-pyridin-4-ylisoquinolin-4-amine
組成式:C14 H11 N3
SMILES:N(c1ccncc1)c2cncc3ccccc23
InChi:InChI=1S/C14H11N3/c1-2-4-13-11(3-1)9-16-10-14(13)17-12-5-7-15-8-6-12/h1-10H,(H,15,17)
定義日:2021-12-09
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:~{N}-pyridin-4-ylisoquinolin-4-amine
JRP
JRP
表記:(1~{R},10~{R},12~{S})-15-oxa-8-azatetracyclo[8.5.0.0^{1,12}.0^{2,7}]pentadeca-2(7),3,5-trien-9-one
組成式:C13 H13 N O2
SMILES:O=C1Nc2ccccc2[C]34OCC[CH]3C[CH]14
InChi:InChI=1S/C13H13NO2/c15-12-10-7-8-5-6-16-13(8,10)9-3-1-2-4-11(9)14-12/h1-4,8,10H,5-7H2,(H,14,15)/t8-,10+,13+/m1/s1
別名:(3aS,4aR,10bR)-3,3a,4,4a-tetrahydro-2H-furo[2',3':2,3]cyclobuta[1,2-c]quinolin-5(6H)-one
定義日:2022-05-09
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:(1~{R},10~{R},12~{S})-15-oxa-8-azatetracyclo[8.5.0.0^{1,12}.0^{2,7}]pentadeca-2(7),3,5-trien-9-one
80S
80S
表記:2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
組成式:C22 H17 Cl2 N3 O4 S
SMILES:C[CH](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4
InChi:InChI=1S/C22H17Cl2N3O4S/c1-10-16(23)17(24)19(25-10)20(28)27-22-26-18-14(8-13(21(29)30)9-15(18)32-22)31-11(2)12-6-4-3-5-7-12/h3-9,11,25H,1-2H3,(H,29,30)(H,26,27,28)/t11-/m0/s1
定義日:2021-09-21
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-[(1~{S})-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
81N
81N
表記:2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1R)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
組成式:C22 H17 Cl2 N3 O4 S
SMILES:C[CH](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4
InChi:InChI=1S/C22H17Cl2N3O4S/c1-10-16(23)17(24)19(25-10)20(28)27-22-26-18-14(8-13(21(29)30)9-15(18)32-22)31-11(2)12-6-4-3-5-7-12/h3-9,11,25H,1-2H3,(H,29,30)(H,26,27,28)/t11-/m1/s1
定義日:2021-09-26
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-[(1~{R})-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
KBO
KBO
表記:2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
組成式:C28 H34 N4 O2
SMILES:CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4cccnc34)c1
InChi:InChI=1S/C28H34N4O2/c1-3-28(4-2,21-33)27(34)30-25-12-5-8-22(18-25)19-31-14-16-32(17-15-31)20-24-10-6-9-23-11-7-13-29-26(23)24/h5-13,18,21H,3-4,14-17,19-20H2,1-2H3,(H,30,34)
定義日:2022-05-23
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
LQ6
LQ6
表記:(2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide
組成式:C21 H19 Cl2 N5 O4 S
SMILES:Clc1ccc(cc1Cl)N2CCN(C[CH]2C(=O)NCc3sccc3)C(=O)C4=CC(=O)NC(=O)N4
InChi:InChI=1S/C21H19Cl2N5O4S/c22-14-4-3-12(8-15(14)23)28-6-5-27(20(31)16-9-18(29)26-21(32)25-16)11-17(28)19(30)24-10-13-2-1-7-33-13/h1-4,7-9,17H,5-6,10-11H2,(H,24,30)(H2,25,26,29,32)/t17-/m0/s1
定義日:2022-07-07
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:(2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide

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件を2024-09-11に公開中

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