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WIK
WIK
表記:(5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole
組成式:C14 H12 N4
SMILES:Cc1ccc(cc1)c1ccccc1c1nnn[NH]1
InChi:InChI=1S/C14H12N4/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14-15-17-18-16-14/h2-9H,1H3,(H,15,16,17,18)
定義日:2022-09-13
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole
NZ0
NZ0
表記:(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
組成式:C13 H12 N6 O3 S
SMILES:OCc1ccc(cc1)c1ccnc(c1c1n[NH]nn1)S(N)(=O)=O
InChi:InChI=1S/C13H12N6O3S/c14-23(21,22)13-11(12-16-18-19-17-12)10(5-6-15-13)9-3-1-8(7-20)2-4-9/h1-6,20H,7H2,(H2,14,21,22)(H,16,17,18,19)
定義日:2022-04-14
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
WJK
WJK
表記:(2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
組成式:C23 H22 N6 O
SMILES:CCC1CN(Cc2ccc(cc2)c2ccccc2c2nnn[NH]2)c2ncccc2O1
InChi:InChI=1S/C23H22N6O/c1-2-18-15-29(23-21(30-18)8-5-13-24-23)14-16-9-11-17(12-10-16)19-6-3-4-7-20(19)22-25-27-28-26-22/h3-13,18H,2,14-15H2,1H3,(H,25,26,27,28)/t18-/m0/s1
定義日:2022-09-14
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
NZR
NZR
表記:(2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
組成式:C14 H13 N5 O2 S
SMILES:Cc1ccc(cc1)c1cccc(c1c1n[NH]nn1)S(N)(=O)=O
InChi:InChI=1S/C14H13N5O2S/c1-9-5-7-10(8-6-9)11-3-2-4-12(22(15,20)21)13(11)14-16-18-19-17-14/h2-8H,1H3,(H2,15,20,21)(H,16,17,18,19)
定義日:2022-04-14
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
KD3
KD3
表記:3-deoxy-beta-D-manno-oct-2-ulopyranosonic acid
組成式:C8 H14 O8
SMILES:OC(=O)C1(O)CC(O)C(O)C(O1)C(O)CO
InChi:InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8+/m1/s1
定義日:2023-02-14
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3-deoxy-beta-D-manno-oct-2-ulopyranosonic acid
O0F
O0F
表記:(6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide
組成式:C7 H9 N7 O4 S2
SMILES:NS(=O)(=O)c1cc(c(cc1N)c1n[NH]nn1)S(N)(=O)=O
InChi:InChI=1S/C7H9N7O4S2/c8-4-1-3(7-11-13-14-12-7)5(19(9,15)16)2-6(4)20(10,17)18/h1-2H,8H2,(H2,9,15,16)(H2,10,17,18)(H,11,12,13,14)
定義日:2022-04-14
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide
O0L
O0L
表記:(2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol
組成式:C14 H12 N4 O2
SMILES:OCc1ccc(cc1)c1cccc(O)c1c1nnn[NH]1
InChi:InChI=1S/C14H12N4O2/c19-8-9-4-6-10(7-5-9)11-2-1-3-12(20)13(11)14-15-17-18-16-14/h1-7,19-20H,8H2,(H,15,16,17,18)
定義日:2022-04-14
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol
WMK
WMK
表記:(1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2,4,12-trihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-en-8-ium (non-preferred name)
組成式:C11 H15 N3 O7
SMILES:NC=1NC23C(O)C4OC5(O)OC(C2C(OC35)N=1)C4(O)CO
InChi:InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6+,7+,9+,10-,11+/m1/s1
別名:4,9-anhydro-tetrodotoxin
定義日:2022-09-29
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-ene-2,4,12-triol (non-preferred name)
UKR
UKR
表記:1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid
組成式:C31 H40 F2 N2 O4 S
SMILES:Fc1ccc(cc1)S(=O)(=O)CCC1CCN(CC1)CC1CN(CC2(CCCC2)C(=O)O)CC1c1cccc(F)c1
InChi:InChI=1S/C31H40F2N2O4S/c32-26-6-8-28(9-7-26)40(38,39)17-12-23-10-15-34(16-11-23)19-25-20-35(22-31(30(36)37)13-1-2-14-31)21-29(25)24-4-3-5-27(33)18-24/h3-9,18,23,25,29H,1-2,10-17,19-22H2,(H,36,37)/t25-,29+/m0/s1
定義日:2022-08-22
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid
UL0
UL0
表記:1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid
組成式:C32 H47 F N4 O2
SMILES:CCc1nn(CC)c(c1CC)C1CCN(CC2CN(CC3(CCCC3)C(=O)O)CC2c2cccc(F)c2)CC1
InChi:InChI=1S/C32H47FN4O2/c1-4-27-29(5-2)34-37(6-3)30(27)23-12-16-35(17-13-23)19-25-20-36(22-32(31(38)39)14-7-8-15-32)21-28(25)24-10-9-11-26(33)18-24/h9-11,18,23,25,28H,4-8,12-17,19-22H2,1-3H3,(H,38,39)/t25-,28+/m0/s1
定義日:2022-08-22
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid
U7U
U7U
表記:Mn-Mo(6)-O(24)-C(10) cluster
組成式:C10 H18 Mn Mo6 O24
SMILES:CC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(C)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2
InChi:InChI=1S/2C5H9O3.Mn.6Mo.18O/c2*1-5(2-6,3-7)4-8
別名:methyl-functionalised Anderson-Evans polyoxometalate
定義日:2022-11-30
最終更新日:2023-03-03
公開日:2023-03-08
YN9
YN9
表記:3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
組成式:C23 H21 F O3
SMILES:Cc1ccc(cc1)c1ccc(F)cc1COc1ccc(cc1)CCC(=O)O
InChi:InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)
定義日:2023-02-13
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
T6B
T6B
表記:[5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone
組成式:C17 H17 N3 O3
SMILES:Cn1ccc2c(ccnc12)c3oc(cc3)C(=O)N4CCOCC4
InChi:InChI=1S/C17H17N3O3/c1-19-7-5-13-12(4-6-18-16(13)19)14-2-3-15(23-14)17(21)20-8-10-22-11-9-20/h2-7H,8-11H2,1H3
別名:1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine
定義日:2022-12-21
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:[5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone
RLD
RLD
表記:2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one
組成式:C24 H22 N4 O2
SMILES:C5CCN(C(c4ccc3c(nc(c2ccc1C(=O)N(C=Cc1c2)C)cn3)c4)=O)CC5
InChi:InChI=1S/C24H22N4O2/c1-27-12-9-16-13-17(5-7-19(16)24(27)30)22-15-25-20-8-6-18(14-21(20)26-22)23(29)28-10-3-2-4-11-28/h5-9,12-15H,2-4,10-11H2,1H3
定義日:2020-02-14
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one
TO0
TO0
表記:(4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form
組成式:C61 H79 N13 O7
SMILES:CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CC=CC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1
InChi:InChI=1S/C61H79N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,13-14,19-21,23-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-12,15-18,22,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/b23-13+/t41-,45-,46+,50+,51-,56-/m0/s1
定義日:2022-07-27
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide
QTX
QTX
表記:~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
組成式:C25 H19 Cl2 N7 O
SMILES:Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(Cl)cc(Cl)c4)nc(nc12)c5cccnc5
InChi:InChI=1S/C25H19Cl2N7O/c1-14-5-6-15(25(35)30-19-10-17(26)9-18(27)11-19)8-21(14)31-23-20-13-29-34(2)24(20)33-22(32-23)16-4-3-7-28-12-16/h3-13H,1-2H3,(H,30,35)(H,31,32,33)
定義日:2022-11-15
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
QU6
QU6
表記:~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
組成式:C26 H23 N7 O2
SMILES:COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)c1
InChi:InChI=1S/C26H23N7O2/c1-16-9-10-17(26(34)29-19-7-4-8-20(13-19)35-3)12-22(16)30-24-21-15-28-33(2)25(21)32-23(31-24)18-6-5-11-27-14-18/h4-15H,1-3H3,(H,29,34)(H,30,31,32)
定義日:2022-11-15
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
QGL
QGL
表記:2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid
組成式:C16 H22 O4
SMILES:CCCC[CH](CC)COC(=O)c1ccccc1C(O)=O
InChi:InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m0/s1
別名:MEHP
定義日:2022-10-28
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid
QUU
QUU
表記:~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
組成式:C26 H20 F3 N7 O
SMILES:Cn1ncc2c(Nc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)nc(nc12)c5cccnc5
InChi:InChI=1S/C26H20F3N7O/c1-15-8-9-19(32-25(37)16-5-3-7-18(11-16)26(27,28)29)12-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-6-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
定義日:2022-11-15
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
R9H
R9H
表記:Anderson-Evans polyoxometalate (biotin-functionalised)
組成式:C28 H42 Mn Mo6 N6 O28 S2
SMILES:O.O.O.O.O.O.O.O.O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NC34C[O++]56[Mo]78O[Mo]59O[Mo]%10%11O[Mo]%12%13O[Mo]%14%15O[Mo]%16(O7)[O++]%14(C3)[Mn]6%17%18([O++]%10%12C4)[O++]8%16CC(C[O++]9%11%17)(C[O++]%13%15%18)NC(=O)CCC=C[CH]%19SC[CH]%20NC(=O)N[CH]%19%20
InChi:InChI=1S/C14H22N3O5S.C14H20N3O5S.Mn.6Mo.12H2O.6O/c2*18-6-14(7-19,8-20)17-11(21)4-2-1-3-10-12-9(5-23-10)15-13(22)16-12
定義日:2022-11-28
最終更新日:2023-03-03
公開日:2023-03-08
R0O
R0O
表記:4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
組成式:C32 H32 F3 N9 O
SMILES:CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc(nc5n(C)ncc45)c6cccnc6)c3)cc2C(F)(F)F
InChi:InChI=1S/C32H32F3N9O/c1-20-6-7-21(15-27(20)39-29-25-18-37-43(3)30(25)41-28(40-29)22-5-4-10-36-17-22)31(45)38-24-9-8-23(26(16-24)32(33,34)35)19-44-13-11-42(2)12-14-44/h4-10,15-18H,11-14,19H2,1-3H3,(H,38,45)(H,39,40,41)
定義日:2022-11-21
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
R0T
R0T
表記:4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
組成式:C30 H24 F3 N9 O
SMILES:Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5cnc(C)c5)nc(nc12)c6cccnc6
InChi:InChI=1S/C30H24F3N9O/c1-17-6-7-19(29(43)37-22-10-21(30(31,32)33)11-23(12-22)42-15-18(2)35-16-42)9-25(17)38-27-24-14-36-41(3)28(24)40-26(39-27)20-5-4-8-34-13-20/h4-16H,1-3H3,(H,37,43)(H,38,39,40)
定義日:2022-11-21
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
R0X
R0X
表記:~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
組成式:C27 H25 N7 O3
SMILES:COc1cc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)cc(OC)c1
InChi:InChI=1S/C27H25N7O3/c1-16-7-8-17(27(35)30-19-11-20(36-3)13-21(12-19)37-4)10-23(16)31-25-22-15-29-34(2)26(22)33-24(32-25)18-6-5-9-28-14-18/h5-15H,1-4H3,(H,30,35)(H,31,32,33)
定義日:2022-11-21
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Q8Z
Q8Z
表記:~{N}-methoxy-~{N}-methyl-benzenesulfonamide
組成式:C8 H11 N O3 S
SMILES:CON(C)[S](=O)(=O)c1ccccc1
InChi:InChI=1S/C8H11NO3S/c1-9(12-2)13(10,11)8-6-4-3-5-7-8/h3-7H,1-2H3
定義日:2022-10-17
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:~{N}-methoxy-~{N}-methyl-benzenesulfonamide
Q96
Q96
表記:3-azanyl-~{N}-methyl-4-(methylamino)benzenesulfonamide
組成式:C8 H13 N3 O2 S
SMILES:CNc1ccc(cc1N)[S](=O)(=O)NC
InChi:InChI=1S/C8H13N3O2S/c1-10-8-4-3-6(5-7(8)9)14(12,13)11-2/h3-5,10-11H,9H2,1-2H3
定義日:2022-10-17
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3-azanyl-~{N}-methyl-4-(methylamino)benzenesulfonamide

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件を2025-10-22に公開中

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