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OKM
OKM
表記:4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol
組成式:C8 H15 N5 O
SMILES:CC(Nc1nc(nc(NCC)n1)O)C
InChi:InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
定義日:2019-06-26
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol
Q5D
Q5D
表記:4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
組成式:C16 H14 N2 O S
SMILES:c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N
InChi:InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2
定義日:2019-09-23
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
Q5G
Q5G
表記:3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
組成式:C14 H16 N2 O5 S
SMILES:C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=O)=O
InChi:InChI=1S/C14H16N2O5S/c15-14(20)11-7-16(9-3-1-2-4-10(9)21-11)12(17)8-22-6-5-13(18)19/h1-4,11H,5-8H2,(H2,15,20)(H,18,19)/t11-/m1/s1
定義日:2019-09-23
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
Q5M
Q5M
表記:4-(naphthalen-1-yl)-4-oxobutanoic acid
組成式:C14 H12 O3
SMILES:c1(C(CCC(O)=O)=O)cccc2c1cccc2
InChi:InChI=1S/C14H12O3/c15-13(8-9-14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,16,17)
定義日:2019-09-23
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-(naphthalen-1-yl)-4-oxobutanoic acid
KAY
KAY
表記:4-methylbenzene-1,2-dicarboxylic acid
組成式:C9 H8 O4
SMILES:C(c1cc(C)ccc1C(O)=O)(O)=O
InChi:InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
定義日:2018-11-16
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-methylbenzene-1,2-dicarboxylic acid
KB4
KB4
表記:4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
組成式:C16 H12 Cl N5 O2
SMILES:n4c1cccnc1c(N2c3c(NC(=O)C2)cc(OC)cc3)nc4Cl
InChi:InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-14-10(3-2-6-18-14)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23)
定義日:2018-11-19
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
KHS
KHS
表記:N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
組成式:C18 H18 Cl F3 N2 O3 S2
SMILES:Clc1ccccc1SCCNC(=O)C(C)(C)S(=O)(=O)c2ccc(cn2)C(F)(F)F
InChi:InChI=1S/C18H18ClF3N2O3S2/c1-17(2,16(25)23-9-10-28-14-6-4-3-5-13(14)19)29(26,27)15-8-7-12(11-24-15)18(20,21)22/h3-8,11H,9-10H2,1-2H3,(H,23,25)
定義日:2018-12-07
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
M4J
M4J
表記:N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide
組成式:C26 H19 F3 N4 O
SMILES:c5cc4c3c(cc(c2n(c1ccc(NC(=O)CN)cc1)nc(C(F)(F)F)c2)cc3)ccc4cc5
InChi:InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
定義日:2019-03-22
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide
M8Z
M8Z
表記:2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide
組成式:C24 H30 N8 O
SMILES:CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(c1)C(C)(C)C#N
InChi:InChI=1S/C24H30N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h8-11,17H,5-7,12,27H2,1-4H3,(H2,28,33)(H,29,30,31)/t17-/m0/s1
定義日:2019-10-08
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide
M92
M92
表記:2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide
組成式:C21 H31 N7 O
SMILES:CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(n1)C(C)C
InChi:InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1
定義日:2019-10-08
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide
K8D
K8D
表記:4-(methylamino)benzene-1,2-dicarboxylic acid
組成式:C9 H9 N O4
SMILES:c1(cc(NC)ccc1C(O)=O)C(O)=O
InChi:InChI=1S/C9H9NO4/c1-10-5-2-3-6(8(11)12)7(4-5)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14)
定義日:2018-11-08
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-(methylamino)benzene-1,2-dicarboxylic acid
K8G
K8G
表記:4-nitrobenzene-1,2-dicarboxylic acid
組成式:C8 H5 N O6
SMILES:C(O)(c1c(C(O)=O)ccc([N+](=O)[O-])c1)=O
InChi:InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
定義日:2018-11-08
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-nitrobenzene-1,2-dicarboxylic acid
K8J
K8J
表記:4-fluorobenzene-1,2-dicarboxylic acid
組成式:C8 H5 F O4
SMILES:c1(cc(ccc1C(O)=O)F)C(O)=O
InChi:InChI=1S/C8H5FO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
定義日:2018-11-08
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-fluorobenzene-1,2-dicarboxylic acid
PJM
PJM
表記:N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
組成式:C36 H23 Cl F3 N7 O2
SMILES:c1(ncncc1F)c2cc(F)cc(c2)c3oc(nn3)c4ccc(cc4)C(=O)NC(Cn5ccnc5)c6c(Cl)cc(cc6)c7ccc(F)cc7
InChi:InChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1
定義日:2019-08-09
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
D8C
D8C
表記:N-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1H-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
組成式:C26 H29 Cl N4 O5 S
SMILES:CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C
InChi:InChI=1S/C26H29ClN4O5S/c1-16-23(30-12-10-29(2)11-13-30)7-5-19-18-8-9-31(15-20(18)26(33)36-24(16)19)25(32)17-4-6-22(21(27)14-17)28-37(3,34)35/h4-7,14,28H,8-13,15H2,1-3H3
定義日:2019-07-17
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:~{N}-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1~{H}-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
YF7
YF7
表記:[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
組成式:C21 H18 Cl F N3 O3 P S
SMILES:c1c(Cl)c(C)ccc1c2sc3c(c2)c(ncn3)NC(Cc4cccc(c4)F)P(O)(O)=O
InChi:InChI=1S/C21H18ClFN3O3PS/c1-12-5-6-14(9-17(12)22)18-10-16-20(24-11-25-21(16)31-18)26-19(30(27,28)29)8-13-3-2-4-15(23)7-13/h2-7,9-11,19H,8H2,1H3,(H,24,25,26)(H2,27,28,29)/t19-/m0/s1
定義日:2018-11-29
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
O5B
O5B
表記:trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
組成式:C29 H27 F8 N O5 S
SMILES:C2CN(C(=O)C1CCC(CC1)C(O)=O)C3CCc5cc(C(C(F)(F)F)(F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O
InChi:InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1
定義日:2019-08-20
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
O6S
O6S
表記:(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
組成式:C24 H19 N3 O5 S
SMILES:C(CCN2C(COc1ccccc12)=O)(=O)OCC5=Nc3c(c(cs3)c4ccccc4)C(N5)=O
InChi:InChI=1S/C24H19N3O5S/c28-20-13-31-18-9-5-4-8-17(18)27(20)11-10-21(29)32-12-19-25-23(30)22-16(14-33-24(22)26-19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,26,30)
定義日:2019-06-14
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
O6V
O6V
表記:(1S)-1-(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl [(2S)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate
組成式:C24 H19 N3 O4 S2
SMILES:CC(OC(=O)CC2Sc1ccccc1NC2=O)C=3NC(c5c(N=3)scc5c4ccccc4)=O
InChi:InChI=1S/C24H19N3O4S2/c1-13(31-19(28)11-18-22(29)25-16-9-5-6-10-17(16)33-18)21-26-23(30)20-15(12-32-24(20)27-21)14-7-3-2-4-8-14/h2-10,12-13,18H,11H2,1H3,(H,25,29)(H,26,27,30)/t13-,18-/m0/s1
定義日:2019-06-14
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:(1S)-1-(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl [(2S)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate
PUV
PUV
表記:2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
組成式:C23 H22 F N3 O5 S
SMILES:c1cc(cc(c1C(O)=O)F)Oc2cc3c(cc2OC)CCNC3(C)CC(Nc4nccs4)=O
InChi:InChI=1S/C23H22FN3O5S/c1-23(12-20(28)27-22-25-7-8-33-22)16-11-19(18(31-2)9-13(16)5-6-26-23)32-14-3-4-15(21(29)30)17(24)10-14/h3-4,7-11,26H,5-6,12H2,1-2H3,(H,29,30)(H,25,27,28)/t23-/m1/s1
定義日:2019-08-26
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
PV7
PV7
表記:4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
組成式:C23 H23 N3 O5 S
SMILES:c1c3c(cc(OC)c1Oc2ccc(C(O)=O)cc2)CCNC3(C)CC(Nc4nccs4)=O
InChi:InChI=1S/C23H23N3O5S/c1-23(13-20(27)26-22-24-9-10-32-22)17-12-19(18(30-2)11-15(17)7-8-25-23)31-16-5-3-14(4-6-16)21(28)29/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,28,29)(H,24,26,27)/t23-/m1/s1
定義日:2019-08-26
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
PVJ
PVJ
表記:2-fluoro-4-{[(1R)-1-methyl-6-{[(2S)-oxan-2-yl]methoxy}-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
組成式:C28 H30 F N3 O6 S
SMILES:N1CCc4c(C1(C)CC(Nc2nccs2)=O)cc(c(OCC3CCCCO3)c4)Oc5cc(c(cc5)C(O)=O)F
InChi:InChI=1S/C28H30FN3O6S/c1-28(15-25(33)32-27-30-9-11-39-27)21-14-24(38-18-5-6-20(26(34)35)22(29)13-18)23(12-17(21)7-8-31-28)37-16-19-4-2-3-10-36-19/h5-6,9,11-14,19,31H,2-4,7-8,10,15-16H2,1H3,(H,34,35)(H,30,32,33)/t19-,28+/m0/s1
定義日:2019-08-26
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:2-fluoro-4-{[(1R)-1-methyl-6-{[(2S)-oxan-2-yl]methoxy}-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
PVM
PVM
表記:2-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1H-1,2,3-triazol-1-yl}ethoxy)-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
組成式:C38 H35 F N8 O7 S
SMILES:N7C(C)(CC(Nc1nccs1)=O)c6cc(Oc2cc(c(cc2)C(=O)O)F)c(OCCn5cc(C3=NN(C(C(=C3)C)=O)c4ccc(cc4)OC)nn5)cc6CC7
InChi:InChI=1S/C38H35FN8O7S/c1-22-16-30(44-47(35(22)49)24-4-6-25(52-3)7-5-24)31-21-46(45-43-31)13-14-53-32-17-23-10-11-41-38(2,20-34(48)42-37-40-12-15-55-37)28(23)19-33(32)54-26-8-9-27(36(50)51)29(39)18-26/h4-9,12,15-19,21,41H,10-11,13-14,20H2,1-3H3,(H,50,51)(H,40,42,48)/t38-/m1/s1
定義日:2019-08-26
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:2-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1H-1,2,3-triazol-1-yl}ethoxy)-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
PVV
PVV
表記:2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
組成式:C17 H21 N3 O3 S
SMILES:c32c(C(CC(Nc1nccs1)=O)(C)NCC2)cc(c(c3)OC)OC
InChi:InChI=1S/C17H21N3O3S/c1-17(10-15(21)20-16-18-6-7-24-16)12-9-14(23-3)13(22-2)8-11(12)4-5-19-17/h6-9,19H,4-5,10H2,1-3H3,(H,18,20,21)/t17-/m1/s1
定義日:2019-08-26
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
HVN
HVN
表記:3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
組成式:C28 H31 N3 O3
SMILES:Cn1nc(C)c(c1C)c2cccc3c(CCCO[CH]4CCCc5ccccc45)c([nH]c23)C(O)=O
InChi:InChI=1S/C28H31N3O3/c1-17-25(18(2)31(3)30-17)23-13-7-12-21-22(27(28(32)33)29-26(21)23)14-8-16-34-24-15-6-10-19-9-4-5-11-20(19)24/h4-5,7,9,11-13,24,29H,6,8,10,14-16H2,1-3H3,(H,32,33)/t24-/m1/s1
定義日:2018-12-20
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid

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件を2025-07-09に公開中

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