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KK4
KK4
表記:3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one
組成式:C30 H28 N4 O3
SMILES:O=C1ON=C(N1)C(=C2/c4c(COc3c2cccc3)cc(cc4)Cn5c(CCC)nc6c5cccc6C)C
InChi:InChI=1S/C30H28N4O3/c1-4-8-26-31-28-18(2)9-7-11-24(28)34(26)16-20-13-14-22-21(15-20)17-36-25-12-6-5-10-23(25)27(22)19(3)29-32-30(35)37-33-29/h5-7,9-15H,4,8,16-17H2,1-3H3,(H,32,33,35)/b27-19+
定義日:2018-08-10
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one
GV2
GV2
表記:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide
組成式:C28 H26 N6 O2
SMILES:Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)NC5CCOCC5)cc6nccnc36
InChi:InChI=1S/C28H26N6O2/c1-34-11-5-18-2-3-19(14-26(18)34)23-15-21(16-24-27(23)31-10-9-30-24)32-25-17-29-8-4-22(25)28(35)33-20-6-12-36-13-7-20/h2-5,8-11,14-17,20,32H,6-7,12-13H2,1H3,(H,33,35)
定義日:2018-10-11
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide
GV5
GV5
表記:8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
組成式:C22 H21 N5 O2 S
SMILES:CN(C)c1cccc(c1)c2cc(Nc3cnccc3[S](C)(=O)=O)cc4nccnc24
InChi:InChI=1S/C22H21N5O2S/c1-27(2)17-6-4-5-15(11-17)18-12-16(13-19-22(18)25-10-9-24-19)26-20-14-23-8-7-21(20)30(3,28)29/h4-14,26H,1-3H3
定義日:2018-10-11
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
GV8
GV8
表記:8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
組成式:C23 H18 N4 O3 S
SMILES:Cc1coc2ccc(cc12)c3cc(Nc4cnccc4[S](C)(=O)=O)cc5nccnc35
InChi:InChI=1S/C23H18N4O3S/c1-14-13-30-21-4-3-15(9-17(14)21)18-10-16(11-19-23(18)26-8-7-25-19)27-20-12-24-6-5-22(20)31(2,28)29/h3-13,27H,1-2H3
定義日:2018-10-11
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
GX2
GX2
表記:Mo14O47 cluster
組成式:H17 Mo14 O47
SMILES:O[Mo]12O[Mo]345O[Mo]6(O)(O)(O3)O[Mo]78(O1)O[Mo]9(O)(O)(O7)O[Mo]%10%11(O2)O[Mo](O)(O)(O4)(O%10)O[Mo]%12%13%14(O)O[Mo]%15(O)O[Mo]%16(O)(O6)(O[Mo](O)(O)(O5)(O%12)O%13)O[Mo](O)(O)(O8)(O%16)O[Mo]%17(O)(O%15)(O9)O[Mo](O)(O)(O%11)(O%14)O%17
InChi:InChI=1S/14Mo.17H2O.30O/h
定義日:2018-10-26
最終更新日:2018-11-09
公開日:2018-11-14
7JB
7JB
表記:~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide
組成式:C18 H17 N O4 S
SMILES:CC(C)(C)N[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
InChi:InChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3
定義日:2016-11-02
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide
7JC
7JC
表記:1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
組成式:C18 H20 N4 O4 S2
SMILES:CN1C(=O)N(Cc2sc(C)nc2)C(=O)c3cc(ccc13)[S](=O)(=O)NC4(C)CC4
InChi:InChI=1S/C18H20N4O4S2/c1-11-19-9-12(27-11)10-22-16(23)14-8-13(4-5-15(14)21(3)17(22)24)28(25,26)20-18(2)6-7-18/h4-5,8-9,20H,6-7,10H2,1-3H3
定義日:2016-11-02
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
DXS
DXS
表記:2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
組成式:C33 H33 Cl N4 O5 S
SMILES:c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O)CC(NCCNS(c5c4cccc(c4ccc5)N(C)C)(=O)=O)=O
InChi:InChI=1S/C33H33ClN4O5S/c1-21-27(28-19-24(43-4)15-16-30(28)38(21)33(40)22-11-13-23(34)14-12-22)20-32(39)35-17-18-36-44(41,42)31-10-6-7-25-26(31)8-5-9-29(25)37(2)3/h5-16,19,36H,17-18,20H2,1-4H3,(H,35,39)
定義日:2017-11-10
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
DY1
DY1
表記:[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
組成式:C24 H23 F4 N O4 S
SMILES:c4c(S(C)(=O)=O)c2c(c1c(C(CC(O)=O)CCC1)n2C(C)c3ccc(cc3)C(F)(F)F)cc4F
InChi:InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1
定義日:2017-11-13
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
HQM
HQM
表記:(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
組成式:C28 H37 N3 O3
SMILES:CC(C)CN(C1CCCCC1)c3c(cc(C2C(C2)C(O)=O)cc3)NC(=O)Nc4ccc(cc4)C
InChi:InChI=1S/C28H37N3O3/c1-18(2)17-31(22-7-5-4-6-8-22)26-14-11-20(23-16-24(23)27(32)33)15-25(26)30-28(34)29-21-12-9-19(3)10-13-21/h9-15,18,22-24H,4-8,16-17H2,1-3H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1
定義日:2018-07-17
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
HQS
HQS
表記:N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide
組成式:C11 H12 Br F N6 O4 S2
SMILES:C(Sc2c(C(Nc1ccc(F)c(c1)Br)=NO)non2)CNS(N)(=O)=O
InChi:InChI=1S/C11H12BrFN6O4S2/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-23-18-9)24-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)
定義日:2018-07-17
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide
RM0
RM0
表記:2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol
組成式:C15 H23 N3 O3
SMILES:ON=Cc1nc(CCCCCN2CCOCC2)ccc1O
InChi:InChI=1S/C15H23N3O3/c19-15-6-5-13(17-14(15)12-16-20)4-2-1-3-7-18-8-10-21-11-9-18/h5-6,12,19-20H,1-4,7-11H2/b16-12+
定義日:2017-10-30
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol
9Y0
9Y0
表記:(2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate
組成式:C39 H76 N O8 P
SMILES:NCCOP(=O)(O)OCC(COC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(CCCCCCCCCCCCCCC)=O
InChi:InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
定義日:2018-08-29
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate
9YF
9YF
表記:(2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate
組成式:C44 H85 O13 P
SMILES:P(O)(OC1C(C(C(C(O)C1O)O)O)O)(OCC(COC(CCCCCCCC(C)CCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC)=O
InChi:InChI=1S/C44H85O13P/c1-4-6-8-10-12-13-14-15-16-17-19-23-28-32-38(46)56-36(34-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)33-54-37(45)31-27-24-20-22-26-30-35(3)29-25-21-18-11-9-7-5-2/h35-36,39-44,47-51H,4-34H2,1-3H3,(H,52,53)/t35-,36+,39-,40+,41+,42+,43-,44-/m0/s1
定義日:2018-08-30
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:(2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate
D8N
D8N
表記:~{N}-[4-[(5~{R})-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanamide
組成式:C11 H12 N2 O2
SMILES:CC(=O)Nc1ccc(cc1)[CH]2CC=NO2
InChi:InChI=1S/C11H12N2O2/c1-8(14)13-10-4-2-9(3-5-10)11-6-7-12-15-11/h2-5,7,11H,6H2,1H3,(H,13,14)/t11-/m1/s1
定義日:2018-01-09
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:~{N}-[4-[(5~{R})-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanamide
BY2
BY2
表記:[3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate
組成式:C14 H22 N2 O3
SMILES:CCN(C)C(=O)Oc1ccc(O)c(c1)[CH](C)N(C)C
InChi:InChI=1S/C14H22N2O3/c1-6-16(5)14(18)19-11-7-8-13(17)12(9-11)10(2)15(3)4/h7-10,17H,6H2,1-5H3/t10-/m1/s1
定義日:2017-10-30
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:[3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate
J0S
J0S
表記:(3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
組成式:C28 H37 N3 O8 S
SMILES:O(c1ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(OC3CC2OC(=O)NC2C3)=O)Cc4ccccc4)=O)C
InChi:InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1
定義日:2018-08-02
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:(3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
L36
L36
表記:ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate
組成式:C15 H23 N3 O3
SMILES:CCCN(Cc1ccc(N)cc1)C(=O)NCC(=O)OCC
InChi:InChI=1S/C15H23N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h5-8H,3-4,9-11,16H2,1-2H3,(H,17,20)
定義日:2018-05-16
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate
GEZ
GEZ
表記:6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine
組成式:C19 H24 N4 O3 S
SMILES:COc1cc2nccc(Nc3[nH]nc(C)c3C)c2cc1[S](=O)(=O)C(C)(C)C
InChi:InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)
定義日:2018-09-13
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine
FGY
FGY
表記:N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
組成式:C27 H35 N5 O6
SMILES:C(C(NC(C(CC(=O)NCC(C)(C)C)NC(c1ccc(C(=O)NO)cc1)=O)=O)C)(NCc2ccccc2)=O
InChi:InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1
定義日:2018-03-30
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
FPZ
FPZ
表記:triphenylphosphane
組成式:C18 H15 P
SMILES:c1cccc(c1)P(c2ccccc2)c3ccccc3
InChi:InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
定義日:2017-11-10
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:triphenylphosphane
FT8
FT8
表記:Omapatrilat
組成式:C19 H24 N2 O4 S2
SMILES:OC(=O)[CH]1CCC[CH]2SCC[CH](NC(=O)[CH](S)Cc3ccccc3)C(=O)N12
InChi:InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
定義日:2018-07-25
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:(4~{S},7~{S},10~{a}~{S})-5-oxidanylidene-4-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10~{a}-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
FY5
FY5
表記:estrone 3-sulfate
組成式:C18 H22 O5 S
SMILES:C[C]12CC[CH]3[CH](CCc4cc(O[S](O)(=O)=O)ccc34)[CH]1CCC2=O
InChi:InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16-,18-/m0/s1
定義日:2018-08-16
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:[(8~{S},9~{R},13~{S},14~{S})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
DTJ
DTJ
表記:4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide
組成式:C33 H36 N6 O5
SMILES:CC(c5ccc(C(=O)Nc1cccc(c1CO)C2=NN(C(C(=C2)Nc3ccc(cn3)C(=O)N4CCOCC4)=O)C)cc5)(C)C
InChi:InChI=1S/C33H36N6O5/c1-33(2,3)23-11-8-21(9-12-23)30(41)36-26-7-5-6-24(25(26)20-40)27-18-28(32(43)38(4)37-27)35-29-13-10-22(19-34-29)31(42)39-14-16-44-17-15-39/h5-13,18-19,40H,14-17,20H2,1-4H3,(H,34,35)(H,36,41)
定義日:2017-11-03
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide
DVD
DVD
表記:N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
組成式:C27 H25 N7 O3 S
SMILES:C6n5c(cc(NC4=CC(c1c(c(ccc1)NC(c3cc2c(cccc2)s3)=O)CO)=NNC4=O)n5)CN(C6)C
InChi:InChI=1S/C27H25N7O3S/c1-33-9-10-34-17(14-33)12-25(32-34)28-22-13-21(30-31-26(22)36)18-6-4-7-20(19(18)15-35)29-27(37)24-11-16-5-2-3-8-23(16)38-24/h2-8,11-13,35H,9-10,14-15H2,1H3,(H,29,37)(H,31,36)(H,28,30,32)
定義日:2017-11-09
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide

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件を2024-07-17に公開中

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