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9WQ
9WQ
表記:3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid
組成式:C22 H14 Cl2 N2 O4
SMILES:OC(=O)C1=NN(Cc2ccc(Cl)c(Cl)c2)C(=O)c3cc(Oc4ccccc4)ccc13
InChi:InChI=1S/C22H14Cl2N2O4/c23-18-9-6-13(10-19(18)24)12-26-21(27)17-11-15(30-14-4-2-1-3-5-14)7-8-16(17)20(25-26)22(28)29/h1-11H,12H2,(H,28,29)
定義日:2021-11-22
最終更新日:2022-08-22
公開日:2022-05-04
識別子（ID）:3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid
9X2
9X2
表記:~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[[(2~{S})-pyrrolidin-2-yl]carbonylamino]methyl]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
組成式:C26 H33 N7 O3
SMILES:O=C(NCC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CCCN5
InChi:InChI=1S/C26H33N7O3/c34-24(21-6-3-9-27-21)30-16-17-7-12-33(13-8-17)26(36)32-23-22(28-10-11-29-23)25(35)31-20-14-18-4-1-2-5-19(18)15-20/h1-2,4-5,10-11,17,20-21,27H,3,6-9,12-16H2,(H,30,34)(H,31,35)(H,29,32,36)/t21-/m0/s1
定義日:2021-11-22
最終更新日:2022-08-22
公開日:2021-12-08
識別子（ID）:~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[[(2~{S})-pyrrolidin-2-yl]carbonylamino]methyl]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
9XM
9XM
表記:[(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate
組成式:C36 H38 Br Cl N10 O8 S
SMILES:Clc1cc2C(=O)N(CC(=O)C[CH]3NCCC[CH]3OC(=O)N[S](=O)(=O)N4CCN(CC4)C(=O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)C=Nc2cc1Br
InChi:InChI=1S/C36H38BrClN10O8S/c37-26-18-28-25(17-27(26)38)34(51)47(20-42-28)19-24(49)16-29-30(6-3-7-39-29)56-36(53)45-57(54,55)48-12-10-46(11-13-48)35(52)44-32-31(40-8-9-41-32)33(50)43-23-14-21-4-1-2-5-22(21)15-23/h1-2,4-5,8-9,17-18,20,23,29-30,39H,3,6-7,10-16,19H2,(H,43,50)(H,45,53)(H,41,44,52)/t29-,30+/m1/s1
定義日:2021-11-22
最終更新日:2022-08-22
公開日:2021-12-08
識別子（ID）:[(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate
9XS
9XS
表記:(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
組成式:C22 H27 N3 O8 S
SMILES:C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)C(O)=O
InChi:InChI=1S/C22H27N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,18,23,26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15-,16-,18+/m1/s1
定義日:2021-11-22
最終更新日:2022-08-22
公開日:2021-12-01
識別子（ID）:(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
9YU
9YU
表記:2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
組成式:C15 H32 O8
SMILES:COCCOCCOCCOCCOCCOCCOCCO
InChi:InChI=1S/C15H32O8/c1-17-4-5-19-8-9-21-12-13-23-15-14-22-11-10-20-7-6-18-3-2-16/h16H,2-15H2,1H3
定義日:2021-11-22
最終更新日:2022-08-22
公開日:2022-04-06
識別子（ID）:2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
A3X
A3X
表記:N-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone
組成式:C10 H13 N3 O2 S
SMILES:COc1cc(ccc1O)C(C)=NNC(N)=S
InChi:InChI=1S/C10H13N3O2S/c1-6(12-13-10(11)16)7-3-4-8(14)9(5-7)15-2/h3-5,14H,1-2H3,(H3,11,13,16)/b12-6+
別名:1-[(E)-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]thiourea
定義日:2021-11-24
最終更新日:2022-08-22
公開日:2022-03-16
識別子（ID）:1-[(~{E})-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]thiourea
A4O
A4O
表記:N-(2,4-dihydroxybenzylidene)-thiosemicarbazone
組成式:C8 H9 N3 O2 S
SMILES:NC(=S)NN=Cc1ccc(O)cc1O
InChi:InChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)3-7(5)13/h1-4,12-13H,(H3,9,11,14)/b10-4+
別名:1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea
定義日:2021-11-24
最終更新日:2022-08-22
公開日:2022-03-16
識別子（ID）:1-[(~{E})-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea
A5I
A5I
表記:N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
組成式:C10 H13 N3 O3 S
SMILES:COc1cc(C=NNC(N)=S)cc(OC)c1O
InChi:InChI=1S/C10H13N3O3S/c1-15-7-3-6(5-12-13-10(11)17)4-8(16-2)9(7)14/h3-5,14H,1-2H3,(H3,11,13,17)/b12-5+
別名:1-[(E)-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea
定義日:2021-11-24
最終更新日:2022-08-22
公開日:2022-03-16
識別子（ID）:1-[(~{E})-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea
A6I
A6I
表記:N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide
組成式:C25 H32 N4 O6
SMILES:CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2ccc(cc2)C(=O)NO
InChi:InChI=1S/C25H32N4O6/c1-16(2)13-21(28-25(33)35-15-19-7-5-4-6-8-19)24(32)27-17(3)22(30)26-14-18-9-11-20(12-10-18)23(31)29-34/h4-12,16-17,21,34H,13-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)(H,29,31)/t17-,21-/m0/s1
定義日:2019-08-02
最終更新日:2022-08-22
公開日:2020-02-05
識別子（ID）:(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-1-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
A6Q
A6Q
表記:N-(3,4-dihydroxybenzylidene)-thiosemicarbazone
組成式:C10 H13 N3 O2 S
SMILES:CCNC(=S)NN=Cc1ccc(O)c(O)c1
InChi:InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+
別名:1-[(E)-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
定義日:2021-11-24
最終更新日:2022-08-22
公開日:2022-03-16
識別子（ID）:1-[(~{E})-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
A7L
A7L
表記:N-(2,5-dihydroxybenzylidene)-thiosemicarbazone
組成式:C10 H13 N3 O2 S
SMILES:CCNC(=S)NN=Cc1cc(O)ccc1O
InChi:InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-5-8(14)3-4-9(7)15/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+
別名:1-[(E)-[2,5-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
定義日:2021-11-24
最終更新日:2022-08-22
公開日:2022-03-16
識別子（ID）:1-[(~{E})-[2,5-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
A9I
A9I
表記:Altiratinib
組成式:C26 H21 F3 N4 O4
SMILES:Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3cc(F)c(Oc4ccnc(NC(=O)C5CC5)c4)cc3F)cc1
InChi:InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
別名:N-1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,5-bis(fluoranyl)phenyl]-N-1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
定義日:2021-11-25
最終更新日:2022-08-22
公開日:2022-08-03
識別子（ID）:~{N}1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,5-bis(fluoranyl)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
AIW
AIW
表記:phenylmethaneselenol
組成式:C7 H8 Se
SMILES:[SeH]Cc1ccccc1
InChi:InChI=1S/C7H8Se/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
定義日:2021-11-26
最終更新日:2022-08-22
公開日:2022-03-16
識別子（ID）:phenylmethaneselenol
AJ9
AJ9
表記:3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one
組成式:C24 H27 N O3
SMILES:CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O
InChi:InChI=1S/C24H27NO3/c1-17-18(2)24(26)28-23-14-21(8-9-22(17)23)27-16-20-10-12-25(13-11-20)15-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3
別名:7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
定義日:2021-11-29
最終更新日:2022-08-22
公開日:2022-04-06
識別子（ID）:3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one
AJT
AJT
表記:~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
組成式:C25 H31 N7 O3
SMILES:O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CCCN5
InChi:InChI=1S/C25H31N7O3/c33-23(20-6-3-9-26-20)29-18-7-12-32(13-8-18)25(35)31-22-21(27-10-11-28-22)24(34)30-19-14-16-4-1-2-5-17(16)15-19/h1-2,4-5,10-11,18-20,26H,3,6-9,12-15H2,(H,29,33)(H,30,34)(H,28,31,35)/t20-/m0/s1
定義日:2021-11-30
最終更新日:2022-08-22
公開日:2022-05-04
識別子（ID）:~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
OV0
OV0
表記:2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one
組成式:C24 H18 F2 N4 O2
SMILES:O=C(c1ccc(Nc2cc(nc3C=NC(=O)c32)c2c(F)cccc2F)cc1)N1CCCC1
InChi:InChI=1S/C24H18F2N4O2/c25-16-4-3-5-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-8-6-14(7-9-15)24(32)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H,28,29)
定義日:2022-05-16
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one
OV5
OV5
表記:6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide
組成式:C21 H15 Cl F N5 O2
SMILES:CCNC(=O)c1ccc(nc1)Nc1cc(nc2C=NC(=O)c12)c1c(F)cccc1Cl
InChi:InChI=1S/C21H15ClFN5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-10H,2H2,1H3,(H,24,29)(H,25,27,28)
定義日:2022-05-16
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide
OFR
OFR
表記:prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
組成式:C21 H23 N3 O4
SMILES:O=C(OCC=C)C1=C(C)NC2=C(C1c1ccc(C)cc1)C(=O)NC(=O)N2CC
InChi:InChI=1S/C21H23N3O4/c1-5-11-28-20(26)15-13(4)22-18-17(19(25)23-21(27)24(18)6-2)16(15)14-9-7-12(3)8-10-14/h5,7-10,16,22H,1,6,11H2,2-4H3,(H,23,25,27)/t16-/m1/s1
定義日:2022-04-28
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
OVC
OVC
表記:2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one
組成式:C19 H12 F2 N4 O2
SMILES:Fc1cccc(F)c1c1nc2C=NC(=O)c2c(n1)Nc1ccc(OC)cc1
InChi:InChI=1S/C19H12F2N4O2/c1-27-11-7-5-10(6-8-11)23-18-16-14(9-22-19(16)26)24-17(25-18)15-12(20)3-2-4-13(15)21/h2-9H,1H3,(H,23,24,25)
定義日:2022-05-16
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one
OVI
OVI
表記:2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide
組成式:C22 H17 F2 N5 O2
SMILES:CCNC(=O)Cc1ccc(cc1)Nc1nc(nc2C=NC(=O)c21)c1c(F)cccc1F
InChi:InChI=1S/C22H17F2N5O2/c1-2-25-17(30)10-12-6-8-13(9-7-12)27-21-19-16(11-26-22(19)31)28-20(29-21)18-14(23)4-3-5-15(18)24/h3-9,11H,2,10H2,1H3,(H,25,30)(H,27,28,29)
定義日:2022-05-16
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide
ZBX
ZBX
表記:methyl (1R,2R,4S)-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
組成式:C23 H22 O8
SMILES:CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3cc2[CH]1C(=O)OC
InChi:InChI=1S/C23H22O8/c1-4-23(29)9-13(24)15-11(18(23)22(28)31-3)8-12-17(20(15)26)21(27)16-10(19(12)25)6-5-7-14(16)30-2/h5-8,13,18,24,26,29H,4,9H2,1-3H3/t13-,18-,23+/m0/s1
定義日:2012-12-17
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:methyl (1~{R},2~{R},4~{S})-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate
T4U
T4U
表記:(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
組成式:C11 H14 Cl N
SMILES:Clc1cc2c(CCNCC2C)cc1
InChi:InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1
別名:Lorcaserin
定義日:2022-07-18
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
B4I
B4I
表記:4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid
組成式:C27 H26 Cl2 N2 O6
SMILES:Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(=O)O)C1c1ccccc1
InChi:InChI=1S/C27H26Cl2N2O6/c28-21-11-20(12-22(29)14-21)25(16-32)37-24-7-4-10-30(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)31(35)36/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16H2,(H,33,34)/t24-,25+,26-/m0/s1
定義日:2021-11-11
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid
TLI
TLI
表記:triptolide
組成式:C20 H24 O6
SMILES:CC(C)C12OC1C1OC11C3(OC3CC3C=4COC(=O)C=4CCC31C)C2O
InChi:InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
別名:(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one
定義日:2021-05-26
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one
HA4
HA4
表記:2-cyclohexadecylethanoic acid
組成式:C18 H34 O2
SMILES:OC(=O)CC1CCCCCCCCCCCCCCC1
InChi:InChI=1S/C18H34O2/c19-18(20)16-17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17/h17H,1-16H2,(H,19,20)
別名:2-cyclohexadecylacetic acid
定義日:2021-08-27
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:2-cyclohexadecylethanoic acid

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件を2024-10-16に公開中

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