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6VK
6VK
表記:(4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
組成式:C22 H25 N3 O
SMILES:CC1(C)CC(=O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C]2(C)c5ccccc5
InChi:InChI=1S/C22H25N3O/c1-21(2)11-15-17(16(26)12-21)22(3,14-7-5-4-6-8-14)18-19(13-9-10-13)24-25-20(18)23-15/h4-8,13H,9-12H2,1-3H3,(H2,23,24,25)/t22-/m1/s1
定義日:2016-07-05
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:(4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
6VL
6VL
表記:(4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
組成式:C20 H23 N3 O
SMILES:CC[C]1(c2ccccc2)c3c[nH]nc3NC4=C1C(=O)CC(C)(C)C4
InChi:InChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1
定義日:2016-07-05
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:(4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
6VM
6VM
表記:(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
組成式:C24 H31 N3 O
SMILES:CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C](C)(c4ccccc4)c12
InChi:InChI=1S/C24H31N3O/c1-22(2,3)12-17-20-21(27-26-17)25-16-13-23(4,5)14-18(28)19(16)24(20,6)15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3,(H2,25,26,27)/t24-/m1/s1
定義日:2016-07-05
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
EXD
EXD
表記:2-(trifluoromethyl)-1H-benzimidazol-7-ol
組成式:C8 H5 F3 N2 O
SMILES:c1c(c2nc(C(F)(F)F)nc2cc1)O
InChi:InChI=1S/C8H5F3N2O/c9-8(10,11)7-12-4-2-1-3-5(14)6(4)13-7/h1-3,14H,(H,12,13)
定義日:2018-02-08
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:2-(trifluoromethyl)-1H-benzimidazol-7-ol
EXG
EXG
表記:1-benzyl-1H-imidazo[4,5-b]pyridine
組成式:C13 H11 N3
SMILES:c1(ccccc1)Cn3c2cccnc2nc3
InChi:InChI=1S/C13H11N3/c1-2-5-11(6-3-1)9-16-10-15-13-12(16)7-4-8-14-13/h1-8,10H,9H2
定義日:2018-02-08
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:1-benzyl-1H-imidazo[4,5-b]pyridine
EXJ
EXJ
表記:(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile
組成式:C15 H13 Cl N6 O
SMILES:C1(C)=Nc3n(C(C1)=O)nc(NC(CC#N)c2cc(Cl)ccc2)n3
InChi:InChI=1S/C15H13ClN6O/c1-9-7-13(23)22-15(18-9)20-14(21-22)19-12(5-6-17)10-3-2-4-11(16)8-10/h2-4,8,12H,5,7H2,1H3,(H,19,21)/t12-/m1/s1
定義日:2018-02-08
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile
EXP
EXP
表記:2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
組成式:C13 H12 Br N5 O
SMILES:c12nc(nn1C(CC(C)=N2)=O)NCc3cc(ccc3)Br
InChi:InChI=1S/C13H12BrN5O/c1-8-5-11(20)19-13(16-8)17-12(18-19)15-7-9-3-2-4-10(14)6-9/h2-4,6H,5,7H2,1H3,(H,15,18)
定義日:2018-02-08
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
EXS
EXS
表記:(2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide
組成式:C15 H21 N3 O4
SMILES:c2(nc1c(cccc1O)n2)CCNC(=O)C(C(C)(C)CO)O
InChi:InChI=1S/C15H21N3O4/c1-15(2,8-19)13(21)14(22)16-7-6-11-17-9-4-3-5-10(20)12(9)18-11/h3-5,13,19-21H,6-8H2,1-2H3,(H,16,22)(H,17,18)/t13-/m0/s1
定義日:2018-02-08
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:(2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide
EXV
EXV
表記:3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid
組成式:C19 H18 N2 O3
SMILES:c1(cccc(c1)C2C(CCC2)c3nc4c(n3)cccc4O)C(=O)O
InChi:InChI=1S/C19H18N2O3/c22-16-9-3-8-15-17(16)21-18(20-15)14-7-2-6-13(14)11-4-1-5-12(10-11)19(23)24/h1,3-5,8-10,13-14,22H,2,6-7H2,(H,20,21)(H,23,24)/t13-,14+/m1/s1
定義日:2018-02-08
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid
YNU
YNU
表記:eplerenone
組成式:C24 H30 O6
SMILES:COC(=O)[CH]1CC2=CC(=O)CC[C]2(C)[C]34O[CH]3C[C]5(C)[CH](CC[C]56CCC(=O)O6)[CH]14
InChi:InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
定義日:2017-01-20
最終更新日:2018-03-02
公開日:2018-03-07
9U7
9U7
表記:1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
組成式:C25 H30 N6 O2
SMILES:c64c(c(N2CCCc1cc(ccc12)c3cnn(c3)C)nn4C5CCOC5)CN(C(C)=O)CC6
InChi:InChI=1S/C25H30N6O2/c1-17(32)29-10-7-24-22(15-29)25(27-31(24)21-8-11-33-16-21)30-9-3-4-19-12-18(5-6-23(19)30)20-13-26-28(2)14-20/h5-6,12-14,21H,3-4,7-11,15-16H2,1-2H3/t21-/m0/s1
定義日:2017-06-09
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
9UA
9UA
表記:1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
組成式:C26 H30 F2 N6 O2
SMILES:C1CC(CO1)n6c2CCN(C(C)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6
InChi:InChI=1S/C26H30F2N6O2/c1-16(35)32-8-5-23-22(14-32)26(30-34(23)19-6-9-36-15-19)33-7-3-4-17-10-20(18-12-29-31(2)13-18)21(25(27)28)11-24(17)33/h10-13,19,25H,3-9,14-15H2,1-2H3/t19-/m0/s1
定義日:2017-06-09
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
9UD
9UD
表記:1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
組成式:C27 H32 F2 N6 O2
SMILES:c1(c(cc2c(c1)CCCN2c4nn(C3CCOCC3)c5CCN(Cc45)C(=O)C)C(F)F)c6cn(nc6)C
InChi:InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
定義日:2017-06-09
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
9UG
9UG
表記:(2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
組成式:C12 H16 N2 O2
SMILES:c1cc(cc2c1N(CC(C)O2)C(NC)=O)C
InChi:InChI=1S/C12H16N2O2/c1-8-4-5-10-11(6-8)16-9(2)7-14(10)12(15)13-3/h4-6,9H,7H2,1-3H3,(H,13,15)/t9-/m1/s1
定義日:2017-06-09
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
9VK
9VK
表記:(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
組成式:C24 H31 N O3 S
SMILES:Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O
InChi:InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-10-12-24(5,6)13-11-16)21(29-15)17-9-7-8-14-25-17/h7-10,14,20H,11-13H2,1-6H3,(H,26,27)/t20-/m0/s1
定義日:2017-07-18
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
9VN
9VN
表記:(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
組成式:C24 H31 N O3 S
SMILES:Cc1sc(c2ccncc2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O
InChi:InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-7-11-24(5,6)12-8-16)21(29-15)17-9-13-25-14-10-17/h7,9-10,13-14,20H,8,11-12H2,1-6H3,(H,26,27)/t20-/m0/s1
定義日:2017-07-18
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
9ZZ
9ZZ
表記:Erythrosin
組成式:C20 H8 I4 O5
SMILES:OC(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I
InChi:InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)
定義日:2017-08-07
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:2-[2,4,5,7-tetrakis(iodanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid
C8Z
C8Z
表記:4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine
組成式:C17 H17 N3
SMILES:C1C[CH](N(C1)c2ccnc3[nH]ccc23)c4ccccc4
InChi:InChI=1S/C17H17N3/c1-2-5-13(6-3-1)15-7-4-12-20(15)16-9-11-19-17-14(16)8-10-18-17/h1-3,5-6,8-11,15H,4,7,12H2,(H,18,19)/t15-/m1/s1
定義日:2017-11-23
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine
C9B
C9B
表記:(3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine
組成式:C16 H16 N4 O
SMILES:C1CN([CH](CO1)c2ccccc2)c3ccnc4n[nH]cc34
InChi:InChI=1S/C16H16N4O/c1-2-4-12(5-3-1)15-11-21-9-8-20(15)14-6-7-17-16-13(14)10-18-19-16/h1-7,10,15H,8-9,11H2,(H,17,18,19)/t15-/m1/s1
定義日:2017-11-23
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine
C9V
C9V
表記:[(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron
組成式:C82 H139 B F2 N2 O18 P2
SMILES:C1(=CC(=[N+]3C1=C(CCCC(OC(COP(OCC(OC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)COC(C)=O)(=O)O)COP(O)(OCC(COC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)OC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)=O)=O)c2c(C)cc(n2[B-]3(F)F)C)C)C
InChi:InChI=1S/C82H139BF2N2O18P2/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-56-77(89)98-63-74(104-79(91)58-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)65-100-107(95,96)102-67-75(105-80(92)59-54-55-76-81-68(4)60-70(6)86(81)83(84,85)87-71(7)61-69(5)82(76)87)66-101-106(93,94)99-64-73(62-97-72(8)88)103-78(90)57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2/h30-35,60-61,73-75H,9-29,36-59,62-67H2,1-8H3,(H,93,94)(H,95,96)/b33-30+,34-31+,35-32+/t73-,74+,75+/m0/s1
定義日:2017-09-20
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:[(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron
F61
F61
表記:N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
組成式:C35 H69 N O9
SMILES:C(OC1C(C(C(C(O1)CO)O)O)O)C(NC(CCCCCCCCCC)=O)C(C(O)CCCCCCCCCCCCCC)O
InChi:InChI=1S/C35H69NO9/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-28(38)31(40)27(36-30(39)24-22-20-18-12-10-8-6-4-2)26-44-35-34(43)33(42)32(41)29(25-37)45-35/h27-29,31-35,37-38,40-43H,3-26H2,1-2H3,(H,36,39)/t27-,28+,29+,31-,32-,33-,34+,35-/m0/s1
定義日:2018-03-01
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
FFE
FFE
表記:[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron
組成式:Fe3 H11 O13
SMILES:O[Fe](O)(O[Fe](O)(O)(O)O)O[Fe](O)(O)(O)(O)O
InChi:InChI=1S/3Fe.11H2O.2O/h
定義日:2017-03-02
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron
ECV
ECV
表記:2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
組成式:C20 H18 F N3 O5
SMILES:CNC(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
InChi:InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
定義日:2017-01-19
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
EEJ
EEJ
表記:methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate
組成式:C31 H31 Cl2 N9 O4
SMILES:c1cc(ccc1c5cc(C(NC(C=Cc2c(ccc(c2)Cl)n3cnnn3)=O)CC4CCCN(C4)C(=O)C)nnc5Cl)NC(OC)=O
InChi:InChI=1S/C31H31Cl2N9O4/c1-19(43)41-13-3-4-20(17-41)14-26(36-29(44)12-7-22-15-23(32)8-11-28(22)42-18-34-39-40-42)27-16-25(30(33)38-37-27)21-5-9-24(10-6-21)35-31(45)46-2/h5-12,15-16,18,20,26H,3-4,13-14,17H2,1-2H3,(H,35,45)(H,36,44)/b12-7+/t20-,26+/m1/s1
定義日:2018-01-04
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate
EGV
EGV
表記:(4S)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid
組成式:C6 H11 N3 O4
SMILES:C(O)(C(CC(CNC(=N)N)O)=O)=O
InChi:InChI=1S/C6H11N3O4/c7-6(8)9-2-3(10)1-4(11)5(12)13/h3,10H,1-2H2,(H,12,13)(H4,7,8,9)/t3-/m0/s1
定義日:2018-01-10
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(4S)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid

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件を2024-08-21に公開中

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