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QIC
QIC
表記:(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
組成式:C7 H12 O6
SMILES:O=C(O)C1(O)CC(O)C(O)C(O)C1
InChi:InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
別名:Quinic acid
定義日:2009-10-02
最終更新日:2020-06-17
識別子（ID）:(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
QLI
QLI
表記:(5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid
組成式:C10 H11 N O5
SMILES:O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1N
InChi:InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
別名:2-amino-2-deoxy-isochorismic acid
定義日:2011-03-23
最終更新日:2020-06-17
識別子（ID）:(5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid
QLP
QLP
表記:N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE
組成式:C13 H20 N3 O8 P
SMILES:O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)N
InChi:InChI=1S/C13H20N3O8P/c1-7-12(18)9(8(4-15-7)6-24-25(21,22)23)5-16-10(13(19)20)2-3-11(14)17/h4,10,16,18H,2-3,5-6H2,1H3,(H2,14,17)(H,19,20)(H2,21,22,23)/t10-/m0/s1
別名:N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE
定義日:2006-11-17
最終更新日:2020-06-17
識別子（ID）:N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-glutamine
QPP
QPP
表記:N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE
組成式:C18 H15 N5
SMILES:n2c(Nc1nnc(c1)C)c4ccccc4nc2c3ccccc3
InChi:InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
別名:5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
定義日:2006-12-19
最終更新日:2020-06-17
識別子（ID）:N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
0FU
0FU
表記:2,5,6-triaminopyrimidin-4-ol
組成式:C4 H7 N5 O
SMILES:n1c(N)c(N)c(O)nc1N
InChi:InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)
別名:4-hydroxy-2,5,6-triaminopyrimidine
定義日:2012-01-04
最終更新日:2020-06-17
識別子（ID）:2,5,6-triaminopyrimidin-4-ol
0FV
0FV
表記:(2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate
組成式:C10 H19 F O7 P2
SMILES:O=P(O)(O)OP(=O)(OCC(F)=C(/C)CCC=C(/C)C)O
InChi:InChI=1S/C10H19FO7P2/c1-8(2)5-4-6-9(3)10(11)7-17-20(15,16)18-19(12,13)14/h5H,4,6-7H2,1-3H3,(H,15,16)(H2,12,13,14)/b10-9-
別名:2-fluorogeranyl diphosphate
定義日:2012-01-04
最終更新日:2020-06-17
識別子（ID）:(2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate
0G4
0G4
表記:[[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy -oxidanyl-phosphoryl]amino]phosphonic acid
組成式:C8 H14 F N4 O11 P3 S
SMILES:NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
InChi:InChI=1S/C8H14FN4O11P3S/c9-4-1-13(8(14)11-7(4)10)5-3-28-6(23-5)2-22-27(20,21)24-26(18,19)12-25(15,16)17/h1,5-6H,2-3H2,(H,20,21)(H2,10,11,14)(H4,12,15,16,17,18,19)/t5-,6+/m0/s1
別名:dCTP analog
定義日:2012-01-06
最終更新日:2020-06-17
公開日:2014-08-27
識別子（ID）:[[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
QSO
QSO
表記:5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
組成式:C16 H12 O5
SMILES:O=C1c3c(OC=C1c2ccc(OC)cc2)cc(O)cc3O
InChi:InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
別名:Biochanin A
定義日:2007-09-26
最終更新日:2020-06-17
識別子（ID）:5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
QSR
QSR
表記:(9Z,21R,24R,30R,33R,44Z)-24,27,30-trihydroxy-18,24,30,36-tetraoxo-19,23,25,29,31,35-hexaoxa-24lambda~5~,30lambda~5~-dip hosphatripentaconta-9,44-diene-21,33-diyl (9Z,9'Z)di-octadec-9-enoate
組成式:C81 H150 O17 P2
SMILES:O=C(OC(COC(=O)CCCCCCCC=C/CCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=C/CCCCCCCC)COC(=O)CCCCCCCC=C/CCCCCCCC)CCCCCCCC=C/CCCCCCCC
InChi:InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1
別名:tetraoleyl-cardiolipin
定義日:2019-12-20
最終更新日:2020-06-17
公開日:2020-03-18
識別子（ID）:(9Z,21R,24R,30R,33R,44Z)-24,27,30-trihydroxy-18,24,30,36-tetraoxo-19,23,25,29,31,35-hexaoxa-24lambda~5~,30lambda~5~-diphosphatripentaconta-9,44-diene-21,33-diyl (9Z,9'Z)di-octadec-9-enoate
0HN
0HN
表記:1,3-benzodioxole-5-carboxylic acid
組成式:C8 H6 O4
SMILES:O=C(O)c1ccc2OCOc2c1
InChi:InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
別名:benzo[d][1,3]dioxole-5-carboxylic acid
定義日:2012-01-19
最終更新日:2020-06-17
公開日:2013-02-08
識別子（ID）:1,3-benzodioxole-5-carboxylic acid
0HW
0HW
表記:N-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline
組成式:C17 H26 N2 O7
SMILES:O=C(NC(C(=O)N1C(C(=O)O)CCC1)C(C)CC)C2OC2C(=O)OCC
InChi:InChI=1S/C17H26N2O7/c1-4-9(3)11(15(21)19-8-6-7-10(19)16(22)23)18-14(20)12-13(26-12)17(24)25-5-2/h9-13H,4-8H2,1-3H3,(H,18,20)(H,22,23)/t9-,10-,11-,12+,13+/m0/s1
別名:CA030
定義日:2008-11-11
最終更新日:2020-06-17
識別子（ID）:N-{[(2R,3R)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-proline
0HZ
0HZ
表記:amino({3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}amino)methaniminium
組成式:C11 H20 N5 O2
SMILES:O=C1N2C(C(=O)NC1CCCNC(=[NH2+])/N)CCC2
InChi:InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/p+1/t7-,8+/m0/s1
別名:CI-4
定義日:2008-11-05
最終更新日:2020-06-17
識別子（ID）:amino({3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}amino)methaniminium
S12
S12
表記:O-[(S)-hydroxy{[(2S)-2-hydroxy-3-(octadec-9-enoyloxy)propyl]oxy}phosphoryl]-L-serine
組成式:C24 H46 N O9 P
SMILES:O=C(O)C(N)COP(=O)(OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC)O
InChi:InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/t21-,22-/m0/s1
別名:1-oleoyl-2-hydroxy-sn-glycero-3-phospho-L-serine
定義日:2012-03-29
最終更新日:2020-06-17
公開日:2012-09-07
識別子（ID）:O-[(S)-hydroxy{[(2S)-2-hydroxy-3-(octadec-9-enoyloxy)propyl]oxy}phosphoryl]-L-serine
0IT
0IT
表記:amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}acetyl)amino]-5-oxopentyl}amino)methaniminium
組成式:C20 H31 N6 O5 S
SMILES:O=C(NC(C=O)CCCNC(=[NH2+])N)CN2C(=O)C(NS(=O)(=O)Cc1ccccc1)CCC2
InChi:InChI=1S/C20H30N6O5S/c21-20(22)23-10-4-8-16(13-27)24-18(28)12-26-11-5-9-17(19(26)29)25-32(30,31)14-15-6-2-1-3-7-15/h1-3,6-7,13,16-17,25H,4-5,8-12,14H2,(H,24,28)(H4,21,22,23)/p+1/t16-,17-/m0/s1
別名:CVS1578
定義日:2008-12-11
最終更新日:2020-06-17
識別子（ID）:amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}acetyl)amino]-5-oxopentyl}amino)methaniminium
0IU
0IU
表記:(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide
組成式:C34 H53 N5 O5 S
SMILES:O=C(N(C)C)CN(C(=O)CC(C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C)Cc2nc(sc2)N)C(c3ccccc3)C
InChi:InChI=1S/C34H53N5O5S/c1-22(2)16-29(40)32(43)28(17-24-12-8-6-9-13-24)37-33(44)26(18-27-21-45-34(35)36-27)19-30(41)39(20-31(42)38(4)5)23(3)25-14-10-7-11-15-25/h7,10-11,14-15,21-24,26,28-29,32,40,43H,6,8-9,12-13,16-20H2,1-5H3,(H2,35,36)(H,37,44)/t23-,26+,28-,29-,32+/m0/s1
別名:P2-P3 butanediamide renin inhibitor (1)
定義日:2008-11-12
最終更新日:2020-06-17
識別子（ID）:(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide
S19
S19
表記:2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide
組成式:C17 H22 N6 O2
SMILES:O=C(N)c1c(nc(nc1)NC2CCOCC2N)Nc3ccc(cc3)C
InChi:InChI=1S/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1
別名:GSK143
定義日:2011-07-12
最終更新日:2020-06-17
識別子（ID）:2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide
S1P
S1P
表記:(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
組成式:C18 H38 N O5 P
SMILES:O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(O)O
InChi:InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
別名:sphingosine 1-phosphate
定義日:2009-07-14
最終更新日:2020-06-17
識別子（ID）:(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
S1T
S1T
表記:2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE
組成式:C15 H23 N3 O8 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)C
InChi:InChI=1S/C15H23N3O8P2S/c1-8-12(6-11-7-17-10(3)18-15(11)16)14(9(2)19)29-13(8)4-5-25-28(23,24)26-27(20,21)22/h7,9,19H,4-6H2,1-3H3,(H,23,24)(H2,16,17,18)(H2,20,21,22)/t9-/m0/s1
別名:2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP
定義日:2007-06-18
最終更新日:2020-06-17
識別子（ID）:2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1S)-1-hydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
0JM
0JM
表記:(2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carbo xylic acid
組成式:C17 H20 N2 O6 S
SMILES:O=C(O)C(c1ccccc1)C(=O)NC3C(O)N2C(C(=O)O)C(SC23)(C)C
InChi:InChI=1S/C17H20N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,13-14,21H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10-,11+,13-,14-/m1/s1
別名:Carbenicillin
定義日:2012-08-13
最終更新日:2020-06-17
公開日:2012-12-14
識別子（ID）:(2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
S26
S26
表記:ethyl (2~{S})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{H}-pyrrole-3-carboxylate
組成式:C18 H13 Cl N2 O4 S2
SMILES:CCOC(=O)C1=C(O)C(=O)N([CH]1c2sccc2)c3sc4cc(Cl)ccc4n3
InChi:InChI=1S/C18H13ClN2O4S2/c1-2-25-17(24)13-14(11-4-3-7-26-11)21(16(23)15(13)22)18-20-10-6-5-9(19)8-12(10)27-18/h3-8,14,22H,2H2,1H3/t14-/m1/s1
別名:PS267
定義日:2016-12-22
最終更新日:2020-06-17
公開日:2017-01-18
識別子（ID）:ethyl (2~{S})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{H}-pyrrole-3-carboxylate
0KZ
0KZ
表記:[(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
組成式:C12 H17 N2 O7 P
SMILES:O=P(O)(O)OCC32C(C(N1C=C(C(=O)NC1=O)C)CC2O)C3
InChi:InChI=1S/C12H17N2O7P/c1-6-4-14(11(17)13-10(6)16)8-2-9(15)12(3-7(8)12)5-21-22(18,19)20/h4,7-9,15H,2-3,5H2,1H3,(H,13,16,17)(H2,18,19,20)/t7-,8+,9+,12+/m1/s1
別名:2'-exo-methanocarba-thymidine monophosphate
定義日:2012-02-07
最終更新日:2020-06-17
識別子（ID）:[(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
0LA
0LA
表記:(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid
組成式:C15 H12 Cl N O2
SMILES:O=C(O)C(c3ccc2c1cc(Cl)ccc1nc2c3)C
InChi:InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1
別名:(S)-carprofen
定義日:2012-02-13
最終更新日:2020-06-17
公開日:2013-01-18
識別子（ID）:(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid
0LI
0LI
表記:3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide
組成式:C29 H27 F3 N6 O
SMILES:FC(F)(F)c1cc(ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4cccnn34)c(cc5)C
InChi:InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
別名:Ponatinib
定義日:2009-08-06
最終更新日:2020-06-17
識別子（ID）:3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
S44
S44
表記:(2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid
組成式:C32 H41 N O4
SMILES:O=C(O)C(CC)Cc1cc(c(OCCC)cc1)CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C4)C5
InChi:InChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22-,23+,24-,25-,32-/m0/s1
別名:(S)-2-{3-[(4-adamantan-1-ylbenzoylamino)methyl]-4-propoxybenzyl} butyric acid
定義日:2008-05-09
最終更新日:2020-06-17
識別子（ID）:(2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid
0LY
0LY
表記:N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
組成式:C17 H24 Br N3 O2
SMILES:Brc1ccc(cc1)NC(=O)C(=O)NC2CC(NC(C)(C)C2)(C)C
InChi:InChI=1S/C17H24BrN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
別名:NBD-557
定義日:2012-02-27
最終更新日:2020-06-17
公開日:2013-02-22
識別子（ID）:N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide

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件を2025-07-09に公開中

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