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J0B
J0B
表記:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
組成式:C13 H17 I N6 O
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
InChi:InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1
定義日:2019-01-10
最終更新日:2024-09-27
公開日:2019-05-22
識別子（ID）:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
621
621
表記:N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide
組成式:C14 H25 N3 O6
SMILES:O=C(NC(C(=O)CO)CC(C)C)C(NC(=O)CNC(=O)C)CO
InChi:InChI=1S/C14H25N3O6/c1-8(2)4-10(12(21)7-19)17-14(23)11(6-18)16-13(22)5-15-9(3)20/h8,10-11,18-19H,4-7H2,1-3H3,(H,15,20)(H,16,22)(H,17,23)/t10-,11-/m0/s1
定義日:2010-12-02
最終更新日:2024-09-27
識別子（ID）:N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide
J0E
J0E
表記:1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
組成式:C19 H22 N6 O2
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
InChi:InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1
定義日:2019-01-10
最終更新日:2024-09-27
公開日:2019-05-22
識別子（ID）:1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
624
624
表記:2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIMIDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDINOPENTAN-2-YL)ACETAMIDE
組成式:C24 H28 Cl2 N8 O3 S
SMILES:O=C(c1nccs1)C(NC(=O)CN2C(=NC=C(NC(C)C)C2=O)c3ccc(Cl)c(Cl)c3)CCCNC(=[N@H])N
InChi:InChI=1S/C24H28Cl2N8O3S/c1-13(2)32-18-11-31-21(14-5-6-15(25)16(26)10-14)34(23(18)37)12-19(35)33-17(4-3-7-30-24(27)28)20(36)22-29-8-9-38-22/h5-6,8-11,13,17,32H,3-4,7,12H2,1-2H3,(H,33,35)(H4,27,28,30)/t17-/m0/s1
定義日:2005-06-22
最終更新日:2024-09-27
識別子（ID）:N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3,4-dichlorophenyl)-5-[(1-methylethyl)amino]-6-oxopyrimidin-1(6H)-yl]acetamide
62A
62A
表記:2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
組成式:C22 H26 N8 O3 S
SMILES:O=C(c1nccs1)C(NC(=O)CN2C(=NC=C(N)C2=O)c3cccc(c3)C)CCCNC(=[N@H])N
InChi:InChI=1S/C22H26N8O3S/c1-13-4-2-5-14(10-13)19-28-11-15(23)21(33)30(19)12-17(31)29-16(6-3-7-27-22(24)25)18(32)20-26-8-9-34-20/h2,4-5,8-11,16H,3,6-7,12,23H2,1H3,(H,29,31)(H4,24,25,27)/t16-/m0/s1
定義日:2005-06-03
最終更新日:2024-09-27
識別子（ID）:2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide
J13
J13
表記:(1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate
組成式:C15 H26 N4 O7
SMILES:C1(C(C(C(C(C1)O)O)O)C(=O)[O-])NC(=O)CCCCCCCN=[N+]=[N-]
InChi:InChI=1S/C15H26N4O7/c16-19-17-7-5-3-1-2-4-6-8(20)18-10-9(15(25)26)11(21)13(23)14(24)12(10)22/h9-14,21-24H,1-7H2,(H,18,20)(H,25,26)/t9-,10+,11+,12-,13-,14-/m0/s1
定義日:2016-03-22
最終更新日:2024-09-27
公開日:2017-04-12
識別子（ID）:(1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate
630
630
表記:1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one
組成式:C19 H24 Cl N7 O3
SMILES:N(c1cn(nc1)C)c3nc(OCC2C(CN(C(CC)=O)C2)OC)c4c(n3)ncc4Cl
InChi:InChI=1S/C19H24ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h5-6,8,11,14H,4,7,9-10H2,1-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1
別名:Bound form of PF-06459988
定義日:2016-01-18
最終更新日:2024-09-27
公開日:2016-01-27
識別子（ID）:1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one
632
632
表記:2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
組成式:C23 H28 N8 O3 S2
SMILES:O=C(c1nccs1)C(NC(=O)CN3C(SC)=NC=C(NCc2ccccc2)C3=O)CCCNC(=[N@H])N
InChi:InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1
定義日:2005-06-03
最終更新日:2024-09-27
識別子（ID）:2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide
633
633
表記:N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide
組成式:C26 H29 N7 O2
SMILES:c12c(nc(nc1ncc2)Nc4ccc(N3CCN(CC3)C)cc4)Oc5cc(NC(CC)=O)ccc5
InChi:InChI=1S/C26H29N7O2/c1-3-23(34)28-19-5-4-6-21(17-19)35-25-22-11-12-27-24(22)30-26(31-25)29-18-7-9-20(10-8-18)33-15-13-32(2)14-16-33/h4-12,17H,3,13-16H2,1-2H3,(H,28,34)(H2,27,29,30,31)
別名:Bound form of N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
定義日:2016-01-18
最終更新日:2024-09-27
公開日:2016-02-03
識別子（ID）:N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide
634
634
表記:N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide
組成式:C19 H19 N7 O2
SMILES:c23c(nc(Nc1cn(C)nc1)nc2ncc3)Oc4cc(NC(CC)=O)ccc4
InChi:InChI=1S/C19H19N7O2/c1-3-16(27)22-12-5-4-6-14(9-12)28-18-15-7-8-20-17(15)24-19(25-18)23-13-10-21-26(2)11-13/h4-11H,3H2,1-2H3,(H,22,27)(H2,20,23,24,25)
別名:Bound form of N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide
定義日:2016-01-18
最終更新日:2024-09-27
公開日:2016-02-03
識別子（ID）:N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide
63A
63A
表記:1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrr olidin-1-yl]propan-1-one
組成式:C19 H22 F3 N7 O2
SMILES:N1(C(=O)CC)CC(C(F)(F)F)C(C1)COc2c4c(nc(n2)Nc3cn(nc3)C)ncc4
InChi:InChI=1S/C19H22F3N7O2/c1-3-15(30)29-7-11(14(9-29)19(20,21)22)10-31-17-13-4-5-23-16(13)26-18(27-17)25-12-6-24-28(2)8-12/h4-6,8,11,14H,3,7,9-10H2,1-2H3,(H2,23,25,26,27)/t11-,14+/m1/s1
別名:Bound form of 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrro lidin-1-yl]prop-2-en-1-one
定義日:2016-01-18
最終更新日:2024-09-27
公開日:2016-02-03
識別子（ID）:1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
63R
63R
表記:N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide
組成式:C24 H29 N3 O3
SMILES:C4N(C(=O)c1ccc(cc1)N2CCOCC2)CC(N(C(C)=O)c3ccccc3)CC4
InChi:InChI=1S/C24H29N3O3/c1-19(28)27(22-6-3-2-4-7-22)23-8-5-13-26(18-23)24(29)20-9-11-21(12-10-20)25-14-16-30-17-15-25/h2-4,6-7,9-12,23H,5,8,13-18H2,1H3/t23-/m1/s1
定義日:2019-07-29
最終更新日:2024-09-27
公開日:2020-01-29
識別子（ID）:N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide
JHH
JHH
表記:Cyclostreptin
組成式:C24 H34 O5
SMILES:C[CH]1[CH](O)[CH]2C=C(C)[CH]3C[CH]4[CH]([CH]3[CH]2[CH]1O)[CH]5[CH]6O[C]4(C)CC[CH](OC5=O)[CH]6C
InChi:InChI=1S/C24H34O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-22,25-26H,5-6,8H2,1-4H3/t10-,11+,12+,13-,14-,15+,16+,17+,18-,19-,20+,21-,22-,24+/m1/s1
定義日:2019-02-26
最終更新日:2024-09-27
公開日:2019-04-03
63U
63U
表記:(2S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
組成式:C16 H19 N3 O4 S
SMILES:O=C(C1=C(C)CSC(N1)C(C=O)NC(C(c2ccccc2)N)=O)O
InChi:InChI=1S/C16H19N3O4S/c1-9-8-24-15(19-13(9)16(22)23)11(7-20)18-14(21)12(17)10-5-3-2-4-6-10/h2-7,11-12,15,19H,8,17H2,1H3,(H,18,21)(H,22,23)/t11-,12-,15+/m1/s1
定義日:2016-01-21
最終更新日:2024-09-27
公開日:2016-12-14
識別子（ID）:(2S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
63V
63V
表記:(2S)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
組成式:C14 H14 N2 O4 S2
SMILES:O=C(C1=NC(SCC/1=C)C(C=O)NC(=O)Cc2sccc2)O
InChi:InChI=1S/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/t10-,13+/m1/s1
定義日:2016-01-21
最終更新日:2024-09-27
公開日:2016-12-14
識別子（ID）:(2S)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
64D
64D
表記:4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid
組成式:C13 H17 Cl N2 O4 S
SMILES:Clc1ccc(cc1)S(=O)(=O)NCC2CCN(C(=O)O)CC2
InChi:InChI=1S/C13H17ClN2O4S/c14-11-1-3-12(4-2-11)21(19,20)15-9-10-5-7-16(8-6-10)13(17)18/h1-4,10,15H,5-9H2,(H,17,18)
定義日:2014-07-30
最終更新日:2024-09-27
公開日:2015-01-21
識別子（ID）:4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid
JIH
JIH
表記:[4-[(2~{S})-3-[[3-(2-chloranylethanoylamino)phenyl]methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
組成式:C26 H26 Cl F N3 O7 P
SMILES:O[P](O)(=O)Oc1ccc(C[CH](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3cccc(NC(=O)CCl)c3)cc1
InChi:InChI=1S/C26H26ClFN3O7P/c27-15-25(33)30-21-3-1-2-19(12-21)16-29-26(34)23(31-24(32)14-18-4-8-20(28)9-5-18)13-17-6-10-22(11-7-17)38-39(35,36)37/h1-12,23H,13-16H2,(H,29,34)(H,30,33)(H,31,32)(H2,35,36,37)/t23-/m0/s1
定義日:2022-04-27
最終更新日:2024-09-27
公開日:2023-04-26
識別子（ID）:[4-[(2~{S})-3-[[3-(2-chloranylethanoylamino)phenyl]methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
JIW
JIW
表記:beta-D-manno-configured cyclophellitol aziridine, reacted form
組成式:C7 H15 N O5
SMILES:N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3+,4+,5-,6-,7+/m0/s1
別名:(1~{R},2~{S},3~{R},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
定義日:2022-04-28
最終更新日:2024-09-27
公開日:2022-05-18
識別子（ID）:(1~{R},2~{S},3~{R},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
JIZ
JIZ
表記:(4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
組成式:C18 H18 N6 O3 S4
SMILES:C[CH]1NC(=O)c2csc(n2)[CH](C)NC(=O)c3csc(n3)[CH](CS)NC(=O)c4csc1n4
InChi:InChI=1S/C18H18N6O3S4/c1-7-16-22-10(4-29-16)13(25)19-8(2)17-23-12(5-30-17)15(27)21-9(3-28)18-24-11(6-31-18)14(26)20-7/h4-9,28H,3H2,1-2H3,(H,19,25)(H,20,26)(H,21,27)/t7-,8-,9-/m0/s1
定義日:2022-04-28
最終更新日:2024-09-27
公開日:2023-04-26
識別子（ID）:(4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
JJ9
JJ9
表記:N-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide
組成式:C15 H15 N3 O3 S
SMILES:CC(=O)NCCNC(=O)c1ccc(cc1)c2scc(C=O)n2
InChi:InChI=1S/C15H15N3O3S/c1-10(20)16-6-7-17-14(21)11-2-4-12(5-3-11)15-18-13(8-19)9-22-15/h2-5,8-9H,6-7H2,1H3,(H,16,20)(H,17,21)
定義日:2022-08-18
最終更新日:2024-09-27
公開日:2023-11-15
識別子（ID）:~{N}-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide
JJC
JJC
表記:N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide
組成式:C27 H23 Cl N4 O4
SMILES:O=C(N(C(c1cccnc1)C(=O)NCc1ccccc1)c1ccc(NC(=O)CCl)cc1)c1ccco1
InChi:InChI=1S/C27H23ClN4O4/c28-16-24(33)31-21-10-12-22(13-11-21)32(27(35)23-9-5-15-36-23)25(20-8-4-14-29-18-20)26(34)30-17-19-6-2-1-3-7-19/h1-15,18,25H,16-17H2,(H,30,34)(H,31,33)/t25-/m1/s1
定義日:2023-08-07
最終更新日:2024-09-27
公開日:2024-01-24
識別子（ID）:N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide
65T
65T
表記:(2E)-2-[(4-sulfamoylphenyl)methoxyimino]ethanoic acid
組成式:C9 H10 N2 O5 S
SMILES:N[S](=O)(=O)c1ccc(CON=CC(O)=O)cc1
InChi:InChI=1S/C9H10N2O5S/c10-17(14,15)8-3-1-7(2-4-8)6-16-11-5-9(12)13/h1-5H,6H2,(H,12,13)(H2,10,14,15)/b11-5-
定義日:2021-07-23
最終更新日:2024-09-27
公開日:2023-01-18
識別子（ID）:(2~{E})-2-[(4-sulfamoylphenyl)methoxyimino]ethanoic acid
JJJ
JJJ
表記:S-(pyridin-3-ylcarbonyl)-L-cysteine
組成式:C9 H10 N2 O3 S
SMILES:O=C(O)C(N)CSC(=O)c1cccnc1
InChi:InChI=1S/C9H10N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1
定義日:2010-08-06
最終更新日:2024-09-27
識別子（ID）:S-(pyridin-3-ylcarbonyl)-L-cysteine
JJK
JJK
表記:S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine
組成式:C9 H12 N2 O3 S
SMILES:O=C(O)C(N)CSC(O)c1cccnc1
InChi:InChI=1S/C9H12N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7,9,14H,5,10H2,(H,12,13)/t7-,9-/m0/s1
定義日:2010-08-06
最終更新日:2024-09-27
識別子（ID）:S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine
JJL
JJL
表記:S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine
組成式:C10 H14 N2 O4 S
SMILES:O=C(O)C(N)CSC(O)c1cncc(OC)c1
InChi:InChI=1S/C10H14N2O4S/c1-16-7-2-6(3-12-4-7)10(15)17-5-8(11)9(13)14/h2-4,8,10,15H,5,11H2,1H3,(H,13,14)/t8-,10-/m0/s1
定義日:2010-08-06
最終更新日:2024-09-27
識別子（ID）:S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine

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件を2025-07-09に公開中

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