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QRV
QRV
表記:2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-{2-[(2-hydroxyethyl)(phenyl)amino]ethyl}-6-oxo-6,9-dihydro-1H-purin-7-ium
組成式:C20 H27 F N6 O8 P
SMILES:c3n(C1C(C(C(COP(O)(O)=O)O1)O)F)c2c(C(NC(N)=N2)=O)[n+]3CCN(c4ccccc4)CCO
InChi:InChI=1S/C20H26FN6O8P/c21-14-16(29)13(10-34-36(31,32)33)35-19(14)27-11-26(15-17(27)23-20(22)24-18(15)30)7-6-25(8-9-28)12-4-2-1-3-5-12/h1-5,11,13-14,16,19,28-29H,6-10H2,(H4-,22,23,24,30,31,32,33)/p+1/t13-,14+,16-,19-/m1/s1
定義日:2019-12-13
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-{2-[(2-hydroxyethyl)(phenyl)amino]ethyl}-6-oxo-6,9-dihydro-1H-purin-7-ium
S9Q
S9Q
表記:5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one
組成式:C16 H14 Cl F3 N4 O2
SMILES:FC(F)(F)c1ccccc1CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3
InChi:InChI=1S/C16H14ClF3N4O2/c17-14-12(7-21-22-15(14)26)23-5-6-24(13(25)9-23)8-10-3-1-2-4-11(10)16(18,19)20/h1-4,7H,5-6,8-9H2,(H,22,26)
定義日:2020-11-13
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one
RSN
RSN
表記:(3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid
組成式:C17 H23 N5 O10 S
SMILES:N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23
InChi:InChI=1S/C17H23N5O10S/c18-8-1-7(4-23)2-10-13(8)22(6-20-10)17-15(27)14(26)11(32-17)5-31-33(29,30)21-16(28)9(19)3-12(24)25/h1-2,6,9,11,14-15,17,23,26-27H,3-5,18-19H2,(H,21,28)(H,24,25)/t9-,11+,14+,15+,17+/m0/s1
定義日:2020-10-20
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:(3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid
SJG
SJG
表記:ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
組成式:C28 H30 N6 O3
SMILES:CCOC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc12
InChi:InChI=1S/C28H30N6O3/c1-3-36-28(35)34-23-10-4-8-21-20(23)12-11-18(2)25(21)37-26-22(9-6-15-30-26)24-13-16-31-27(33-24)32-19-7-5-14-29-17-19/h4,6,8-13,15-16,19,29H,3,5,7,14,17H2,1-2H3,(H,34,35)(H,31,32,33)/t19-/m0/s1
定義日:2020-03-10
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
SJM
SJM
表記:~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide
組成式:C29 H28 N6 O2
SMILES:CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc12
InChi:InChI=1S/C29H28N6O2/c1-3-7-26(36)34-24-11-4-9-22-21(24)13-12-19(2)27(22)37-28-23(10-6-16-31-28)25-14-17-32-29(35-25)33-20-8-5-15-30-18-20/h4,6,9-14,16-17,20,30H,5,8,15,18H2,1-2H3,(H,34,36)(H,32,33,35)/t20-/m0/s1
定義日:2020-03-10
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide
SJQ
SJQ
表記:4-[4-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-3-oxidanylidene-piperazin-1-yl]-5-chloranyl-1~{H}-pyridazin-6-one
組成式:C15 H19 Cl F2 N4 O2
SMILES:FC1(F)CCC(CC1)CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3
InChi:InChI=1S/C15H19ClF2N4O2/c16-13-11(7-19-20-14(13)24)21-5-6-22(12(23)9-21)8-10-1-3-15(17,18)4-2-10/h7,10H,1-6,8-9H2,(H,20,24)
定義日:2020-11-18
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:4-[4-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-3-oxidanylidene-piperazin-1-yl]-5-chloranyl-1~{H}-pyridazin-6-one
SJS
SJS
表記:4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one
組成式:C21 H18 F2 N6 O2
SMILES:OC1CCN(CC1)C2=NC(=CC(=O)N2)c3[nH]nc4ncc(cc34)c5c(F)cccc5F
InChi:InChI=1S/C21H18F2N6O2/c22-14-2-1-3-15(23)18(14)11-8-13-19(27-28-20(13)24-10-11)16-9-17(31)26-21(25-16)29-6-4-12(30)5-7-29/h1-3,8-10,12,30H,4-7H2,(H,24,27,28)(H,25,26,31)
定義日:2020-03-10
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one
SJV
SJV
表記:methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
組成式:C27 H28 N6 O3
SMILES:COC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc12
InChi:InChI=1S/C27H28N6O3/c1-17-10-11-19-20(7-3-9-22(19)33-27(34)35-2)24(17)36-25-21(8-5-14-29-25)23-12-15-30-26(32-23)31-18-6-4-13-28-16-18/h3,5,7-12,14-15,18,28H,4,6,13,16H2,1-2H3,(H,33,34)(H,30,31,32)/t18-/m0/s1
定義日:2020-03-10
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
SKQ
SKQ
表記:5-chloranyl-4-(4-cyclohexyl-3-oxidanylidene-piperazin-1-yl)-1~{H}-pyridazin-6-one
組成式:C14 H19 Cl N4 O2
SMILES:ClC1=C(C=NNC1=O)N2CCN(C3CCCCC3)C(=O)C2
InChi:InChI=1S/C14H19ClN4O2/c15-13-11(8-16-17-14(13)21)18-6-7-19(12(20)9-18)10-4-2-1-3-5-10/h8,10H,1-7,9H2,(H,17,21)
別名:GFB-9289
定義日:2020-11-24
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:5-chloranyl-4-(4-cyclohexyl-3-oxidanylidene-piperazin-1-yl)-1~{H}-pyridazin-6-one
OM4
OM4
表記:1,2-bis(chloranyl)-4-(3-chloranyl-4-methoxy-phenyl)benzene
組成式:C13 H9 Cl3 O
SMILES:COc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2
InChi:InChI=1S/C13H9Cl3O/c1-17-13-5-3-9(7-12(13)16)8-2-4-10(14)11(15)6-8/h2-7H,1H3
定義日:2016-09-26
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:1,2-bis(chloranyl)-4-(3-chloranyl-4-methoxy-phenyl)benzene
OMF
OMF
表記:1,2,3-tris(chloranyl)-5-(3-chloranyl-4-methoxy-phenyl)benzene
組成式:C13 H8 Cl4 O
SMILES:COc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2
InChi:InChI=1S/C13H8Cl4O/c1-18-12-3-2-7(4-9(12)14)8-5-10(15)13(17)11(16)6-8/h2-6H,1H3
定義日:2016-09-26
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:1,2,3-tris(chloranyl)-5-(3-chloranyl-4-methoxy-phenyl)benzene
81F
81F
表記:1-(5-bromopyridin-3-yl)-4-[cis-4-(3-methylphenyl)cyclohexyl]piperazine
組成式:C22 H28 Br N3
SMILES:Cc1cccc(c1)C4CCC(N2CCN(CC2)c3cc(cnc3)Br)CC4
InChi:InChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/t18-,21+
定義日:2020-09-16
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:1-(5-bromopyridin-3-yl)-4-[cis-4-(3-methylphenyl)cyclohexyl]piperazine
RJH
RJH
表記:1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea
組成式:C21 H25 Cl N6 O4
SMILES:COC[CH]1COCCN1c2n3nc(C)cc3ncc2NC(=O)Nc4ccc(OC)c(Cl)c4
InChi:InChI=1S/C21H25ClN6O4/c1-13-8-19-23-10-17(25-21(29)24-14-4-5-18(31-3)16(22)9-14)20(28(19)26-13)27-6-7-32-12-15(27)11-30-2/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H2,24,25,29)/t15-/m0/s1
定義日:2020-09-30
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea
RJK
RJK
表記:1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea
組成式:C20 H19 Br Cl N5 O2
SMILES:NCc1cnn(c1)c2ccc(NC(=O)N[CH]3COc4ccc(Br)cc4C3)cc2Cl
InChi:InChI=1S/C20H19BrClN5O2/c21-14-1-4-19-13(5-14)6-16(11-29-19)26-20(28)25-15-2-3-18(17(22)7-15)27-10-12(8-23)9-24-27/h1-5,7,9-10,16H,6,8,11,23H2,(H2,25,26,28)/t16-/m1/s1
定義日:2020-09-30
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea
Q1V
Q1V
表記:2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
組成式:C21 H26 N13 O12 P2
SMILES:OP([n+]4c(n(P(O)(OC1COC(C1O)n2c3c(nc2)C(NC(N)=N3)=O)=O)cc4)N)(OC5C(C(OC5)n7c6N=C(N)NC(=O)c6nc7)O)=O
InChi:InChI=1S/C21H25N13O12P2/c22-19-27-13-9(15(37)29-19)25-5-31(13)17-11(35)7(3-43-17)45-47(39,40)33-1-2-34(21(33)24)48(41,42)46-8-4-44-18(12(8)36)32-6-26-10-14(32)28-20(23)30-16(10)38/h1-2,5-8,11-12,17-18,24,35-36H,3-4H2,(H8,22,23,27,28,29,30,37,38,39,40,41,42)/p+1/t7-,8-,11+,12+,17+,18+/m0/s1
定義日:2019-09-06
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
QBK
QBK
表記:5-azanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione
組成式:C5 H2 N4 O2 S
SMILES:NC1=NC(=O)C2=NC(=O)SC2=N1
InChi:InChI=1S/C5H2N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H2,6,8,10)
定義日:2020-06-02
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:5-azanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione
KLK
KLK
表記:~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
組成式:C12 H16 N2 O2
SMILES:CNC(=O)c1[nH]c(C)c2C(=O)CCCCc12
InChi:InChI=1S/C12H16N2O2/c1-7-10-8(5-3-4-6-9(10)15)11(14-7)12(16)13-2/h14H,3-6H2,1-2H3,(H,13,16)
定義日:2019-06-05
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
UHJ
UHJ
表記:N-[4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}pyridin-3-yl)phenyl]methanesulfonamide
組成式:C16 H14 N4 O3 S2
SMILES:CS(Nc1ccc(cc1)c2cncc(c2)[C@H]=C3C(=O)N/C(S3)=N)(=O)=O
InChi:InChI=1S/C16H14N4O3S2/c1-25(22,23)20-13-4-2-11(3-5-13)12-6-10(8-18-9-12)7-14-15(21)19-16(17)24-14/h2-9,20H,1H3,(H2,17,19,21)/b14-7-
定義日:2019-11-08
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:N-[4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}pyridin-3-yl)phenyl]methanesulfonamide
L45
L45
表記:~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
組成式:C21 H27 N3 O5 S
SMILES:CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)c1
InChi:InChI=1S/C21H27N3O5S/c1-4-24(5-2)30(28,29)14-10-11-17(25)16(12-14)23-21(27)20-15-8-6-7-9-18(26)19(15)13(3)22-20/h10-12,22,25H,4-9H2,1-3H3,(H,23,27)
定義日:2019-07-19
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
VCJ
VCJ
表記:tetrakis(4-fluorophenyl)phosphanium
組成式:C24 H16 F4 P
SMILES:c1c(ccc(c1)F)[P+](c2ccc(cc2)F)(c3ccc(F)cc3)c4ccc(cc4)F
InChi:InChI=1S/C24H16F4P/c25-17-1-9-21(10-2-17)29(22-11-3-18(26)4-12-22,23-13-5-19(27)6-14-23)24-15-7-20(28)8-16-24/h1-16H/q+1
定義日:2020-07-28
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:tetrakis(4-fluorophenyl)phosphanium
VGY
VGY
表記:2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
組成式:C24 H22 Cl F N4 O
SMILES:n1c(C(C)(C)O)ncc(c1)c3cc4c(NC(C)c2c(cccc2)F)c(Cl)cnc4cc3
InChi:InChI=1S/C24H22ClFN4O/c1-14(17-6-4-5-7-20(17)26)30-22-18-10-15(8-9-21(18)27-13-19(22)25)16-11-28-23(29-12-16)24(2,3)31/h4-14,31H,1-3H3,(H,27,30)/t14-/m1/s1
定義日:2020-08-12
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
VUG
VUG
表記:1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine
組成式:C22 H29 N3
SMILES:c4cc(N1CCN(CC1)C3CCC(c2cccc(C)c2)CC3)cnc4
InChi:InChI=1S/C22H29N3/c1-18-4-2-5-20(16-18)19-7-9-21(10-8-19)24-12-14-25(15-13-24)22-6-3-11-23-17-22/h2-6,11,16-17,19,21H,7-10,12-15H2,1H3/t19-,21+
定義日:2020-09-16
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine
VUJ
VUJ
表記:5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one
組成式:C23 H29 N3 O
SMILES:C3N(CCN(C1C=CC(CC1)c2cc(C)ccc2)C3)CC=4C=CC(NC=4)=O
InChi:InChI=1S/C23H29N3O/c1-18-3-2-4-21(15-18)20-6-8-22(9-7-20)26-13-11-25(12-14-26)17-19-5-10-23(27)24-16-19/h2-6,8,10,15-16,20,22H,7,9,11-14,17H2,1H3,(H,24,27)/t20-,22+/m0/s1
定義日:2020-09-16
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one
VUM
VUM
表記:5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
組成式:C23 H28 F3 N3 O2
SMILES:C1(C=CC(=CN1)CN2CCN(CC2)C4CCC(O)(c3cc(ccc3)C(F)(F)F)CC4)=O
InChi:InChI=1S/C23H28F3N3O2/c24-23(25,26)19-3-1-2-18(14-19)22(31)8-6-20(7-9-22)29-12-10-28(11-13-29)16-17-4-5-21(30)27-15-17/h1-5,14-15,20,31H,6-13,16H2,(H,27,30)/t20-,22-
定義日:2020-09-16
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
VYM
VYM
表記:(7-amino-3,4-dihydroquinolin-1(2H)-yl)(cyclopropyl)methanone
組成式:C13 H16 N2 O
SMILES:C(C1CC1)(=O)N3CCCc2ccc(cc23)N
InChi:InChI=1S/C13H16N2O/c14-11-6-5-9-2-1-7-15(12(9)8-11)13(16)10-3-4-10/h5-6,8,10H,1-4,7,14H2
定義日:2020-09-22
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:(7-amino-3,4-dihydroquinolin-1(2H)-yl)(cyclopropyl)methanone

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件を2025-07-09に公開中

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