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A1A2R
A1A2R
表記:2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide
組成式:C18 H19 N7 O S
SMILES:N#CCC(=O)NC12CC(C1)(C2)Nc1nc(Nc2ncc(s2)C2CC2)cnc1
InChi:InChI=1S/C18H19N7OS/c19-4-3-15(26)25-18-8-17(9-18,10-18)24-14-7-20-6-13(22-14)23-16-21-5-12(27-16)11-1-2-11/h5-7,11H,1-3,8-10H2,(H,25,26)(H2,21,22,23,24)/t17-,18+
定義日:2024-08-19
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide
A1A2S
A1A2S
表記:N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
組成式:C23 H27 Cl N6 S
SMILES:Clc1cccc(c1)C1CC(CCC1N)CNc1nc(Nc2ncc(s2)C2CC2)ccn1
InChi:InChI=1S/C23H27ClN6S/c24-17-3-1-2-16(11-17)18-10-14(4-7-19(18)25)12-27-22-26-9-8-21(29-22)30-23-28-13-20(31-23)15-5-6-15/h1-3,8-9,11,13-15,18-19H,4-7,10,12,25H2,(H2,26,27,28,29,30)/t14-,18-,19+/m1/s1
定義日:2024-08-19
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
A1A2T
A1A2T
表記:3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide
組成式:C20 H22 N8 O S
SMILES:N#CC1(CNC1)C(=O)NC12CC(C1)(C2)Nc1nc(Nc2ncc(s2)C2CC2)cnc1
InChi:InChI=1S/C20H22N8OS/c21-9-18(10-23-11-18)16(29)28-20-6-19(7-20,8-20)27-15-5-22-4-14(25-15)26-17-24-3-13(30-17)12-1-2-12/h3-5,12,23H,1-2,6-8,10-11H2,(H,28,29)(H2,24,25,26,27)/t19-,20+
定義日:2024-08-19
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide
A1LZY
A1LZY
表記:1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
組成式:C30 H29 F N4 O4
SMILES:CCC(CC)c1nn(c2ccc(F)cc2)c3nc(OCCc4nc(oc4C)c5ccccc5)cc(C(O)=O)c13
InChi:InChI=1S/C30H29FN4O4/c1-4-19(5-2)27-26-23(30(36)37)17-25(33-28(26)35(34-27)22-13-11-21(31)12-14-22)38-16-15-24-18(3)39-29(32-24)20-9-7-6-8-10-20/h6-14,17,19H,4-5,15-16H2,1-3H3,(H,36,37)
定義日:2024-03-31
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
WNX
WNX
表記:methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
組成式:C23 H21 N5 O3
SMILES:O=C(OC)CC1N=C(c2cc(OC)ccc2n2c(C)nnc12)c1ccc2cc[NH]c2c1
InChi:InChI=1S/C23H21N5O3/c1-13-26-27-23-19(12-21(29)31-3)25-22(15-5-4-14-8-9-24-18(14)10-15)17-11-16(30-2)6-7-20(17)28(13)23/h4-11,19,24H,12H2,1-3H3/t19-/m0/s1
定義日:2023-10-09
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
X9L
X9L
表記:5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine
組成式:C19 H23 Br N6 O3 S
SMILES:Brc1cccc(c1)CNCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C19H23BrN6O3S/c20-12-3-1-2-11(6-12)7-22-4-5-30-8-13-15(27)16(28)19(29-13)26-10-25-14-17(21)23-9-24-18(14)26/h1-3,6,9-10,13,15-16,19,22,27-28H,4-5,7-8H2,(H2,21,23,24)/t13-,15-,16-,19-/m1/s1
定義日:2023-10-26
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine
ZGW
ZGW
表記:Nirmatrelvir
組成式:C23 H32 F3 N5 O4
SMILES:CC1(C)C2C(C(=O)NC(C#N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
別名:(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
定義日:2023-03-09
最終更新日:2025-03-27
公開日:2023-07-12
識別子（ID）:(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
1NJ
1NJ
表記:2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
組成式:C28 H31 N5 O6
SMILES:O=C(O)c3c(c1c(nc(OC)cc1)C(=O)Nc2ccc(C(=[N@H])N)cc2)ccc(C(=O)NC(C(C)(C)C)CO)c3
InChi:InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
定義日:2013-04-05
最終更新日:2025-03-27
公開日:2013-08-21
識別子（ID）:2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
ONO
ONO
表記:2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHOXYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO]CARBONYL}BENZOIC ACID
組成式:C28 H31 N5 O6
SMILES:O=CC(NC(=O)c3ccc(c1c(nc(OC)cc1)C(=O)Nc2ccc(cc2)C(N)N)c(C(=O)O)c3)C(C)(C)C
InChi:InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-14,21,24H,29-30H2,1-4H3,(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
定義日:2005-10-11
最終更新日:2025-03-27
識別子（ID）:2-(2-{[4-(diaminomethyl)phenyl]carbamoyl}-6-methoxypyridin-3-yl)-5-{[(1S)-1-formyl-2,2-dimethylpropyl]carbamoyl}benzoic acid
CFX
CFX
表記:CEFOXITIN
組成式:C16 H17 N3 O7 S2
SMILES:O=C(O)C=1N2C(=O)C(NC(=O)Cc3cccs3)(OC)C2SCC=1COC(N)=O
InChi:InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
定義日:2001-02-16
最終更新日:2025-03-27
識別子（ID）:(1S,6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
6GS
6GS
表記:2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)
組成式:C10 H15 F N2 O11 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)(C2O)C
InChi:InChI=1S/C10H15FN2O11P2/c1-10(11)7(15)5(4-22-26(20,21)24-25(17,18)19)23-8(10)13-3-2-6(14)12-9(13)16/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
定義日:2014-10-30
最終更新日:2025-03-25
公開日:2015-02-11
識別子（ID）:2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)
DAB
DAB
表記:2,4-DIAMINOBUTYRIC ACID
組成式:C4 H10 N2 O2
SMILES:O=C(O)C(N)CCN
InChi:InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
定義日:1999-07-08
最終更新日:2025-03-24
識別子（ID）:(2S)-2,4-diaminobutanoic acid
A1BUB
A1BUB
表記:2-hydroxy-4-methylbenzoic acid
組成式:C8 H8 O3
SMILES:OC(=O)c1ccc(C)cc1O
InChi:InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
別名:4-methyl salicylic acid
定義日:2025-01-22
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:2-hydroxy-4-methylbenzoic acid
A1BWS
A1BWS
表記:(3S)-4-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-4-oxobutanoic acid
組成式:C10 H18 N2 O5
SMILES:O=C(O)CC(O)C(=O)NC(CC(C)C)C(N)=O
InChi:InChI=1S/C10H18N2O5/c1-5(2)3-6(9(11)16)12-10(17)7(13)4-8(14)15/h5-7,13H,3-4H2,1-2H3,(H2,11,16)(H,12,17)(H,14,15)/t6-,7-/m0/s1
定義日:2025-02-14
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:(3S)-4-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-4-oxobutanoic acid
A1BWT
A1BWT
表記:(3R)-4-({(2S)-1-[(5-acetamidopentyl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-3-hydroxy-4-oxobutanoic acid
組成式:C20 H29 N3 O6
SMILES:O=C(O)CC(O)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC(C)=O
InChi:InChI=1S/C20H29N3O6/c1-14(24)21-10-6-3-7-11-22-19(28)16(12-15-8-4-2-5-9-15)23-20(29)17(25)13-18(26)27/h2,4-5,8-9,16-17,25H,3,6-7,10-13H2,1H3,(H,21,24)(H,22,28)(H,23,29)(H,26,27)/t16-,17+/m0/s1
定義日:2025-02-14
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:(3R)-4-({(2S)-1-[(5-acetamidopentyl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-3-hydroxy-4-oxobutanoic acid
A1EBM
A1EBM
表記:(~{Z})-5-methyl-2-propan-2-yl-hex-2-enal
組成式:C10 H18 O
SMILES:CC(C)CC=C(C=O)C(C)C
InChi:InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+
定義日:2024-09-06
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:(~{Z})-5-methyl-2-propan-2-yl-hex-2-enal
A1EBV
A1EBV
表記:(3~{S})-3,7-dimethyloct-6-enal
組成式:C10 H18 O
SMILES:C[CH](CCC=C(C)C)CC=O
InChi:InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
別名:(S)-(-)-Citronellal
定義日:2024-09-10
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:(3~{S})-3,7-dimethyloct-6-enal
A1EKX
A1EKX
表記:methyl 4-[[2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropen-1-ylmethoxy)phenyl]-6-oxidanyl-1-benzofuran-7-yl]oxy]-1~{H}-pyrrole-2-carboxylate
組成式:C25 H19 F2 N O7
SMILES:COC(=O)c1[nH]cc(Oc2c(O)ccc3cc(oc23)c4ccc(OC(F)F)c(OCC5=CC5)c4)c1
InChi:InChI=1S/C25H19F2NO7/c1-31-24(30)17-10-16(11-28-17)33-23-18(29)6-4-15-9-20(34-22(15)23)14-5-7-19(35-25(26)27)21(8-14)32-12-13-2-3-13/h2,4-11,25,28-29H,3,12H2,1H3
定義日:2025-01-27
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:methyl 4-[[2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropen-1-ylmethoxy)phenyl]-6-oxidanyl-1-benzofuran-7-yl]oxy]-1~{H}-pyrrole-2-carboxylate
YAX
YAX
表記:2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[[2-[4-[2-(1~{H}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{H}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide
組成式:C47 H51 Cl N10 O4 S
SMILES:Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCOc4ccc5nc([nH]c5c4)[CH]6CC[CH](CC6)NC(=O)CNCc7[nH]c8ccccc8c7)N=C(c9ccc(Cl)cc9)c2c1C
InChi:InChI=1S/C47H51ClN10O4S/c1-27-28(2)63-47-43(27)44(30-8-12-33(48)13-9-30)53-40(46-57-56-29(3)58(46)47)24-41(59)50-18-19-61-20-21-62-36-16-17-38-39(23-36)55-45(54-38)31-10-14-34(15-11-31)52-42(60)26-49-25-35-22-32-6-4-5-7-37(32)51-35/h4-9,12-13,16-17,22-23,31,34,40,49,51H,10-11,14-15,18-21,24-26H2,1-3H3,(H,50,59)(H,52,60)(H,54,55)/t31-,34+,40-/m0/s1
定義日:2023-11-28
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[[2-[4-[2-(1~{H}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{H}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide
YBI
YBI
表記:~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide
組成式:C50 H56 Cl N11 O3 S
SMILES:Cc1sc2n3c(C)nnc3[CH](CC(=O)N4CCN(CCCOc5ccc6nc([nH]c6c5)[CH]7CC[CH](CC7)NC(=O)CNCc8[nH]c9ccccc9c8)CC4)N=C(c%10ccc(Cl)cc%10)c2c1C
InChi:InChI=1S/C50H56ClN11O3S/c1-30-31(2)66-50-46(30)47(33-9-13-36(51)14-10-33)55-43(49-59-58-32(3)62(49)50)27-45(64)61-22-20-60(21-23-61)19-6-24-65-39-17-18-41-42(26-39)57-48(56-41)34-11-15-37(16-12-34)54-44(63)29-52-28-38-25-35-7-4-5-8-40(35)53-38/h4-5,7-10,13-14,17-18,25-26,34,37,43,52-53H,6,11-12,15-16,19-24,27-29H2,1-3H3,(H,54,63)(H,56,57)/t34-,37+,43-/m0/s1
定義日:2023-11-28
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide
A1IQ0
A1IQ0
表記:methyl (~{Z})-3-(4-ethynoxy-3,5-dimethoxy-phenyl)-2-methyl-prop-2-enoate
組成式:C16 H18 O5
SMILES:COC(=O)C(C)=Cc1cc(OC)c(OCC#C)c(OC)c1
InChi:InChI=1S/C16H18O5/c1-6-7-21-15-13(18-3)9-12(10-14(15)19-4)8-11(2)16(17)20-5/h1,8-10H,7H2,2-5H3/b11-8-
定義日:2024-10-03
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:methyl (~{Z})-3-(3,5-dimethoxy-4-prop-2-ynoxy-phenyl)-2-methyl-prop-2-enoate
A1IQ1
A1IQ1
表記:methyl (~{Z})-3-(4-acetamidophenyl)-2-methyl-prop-2-enoate
組成式:C13 H15 N O3
SMILES:COC(=O)C(C)=Cc1ccc(NC(C)=O)cc1
InChi:InChI=1S/C13H15NO3/c1-9(13(16)17-3)8-11-4-6-12(7-5-11)14-10(2)15/h4-8H,1-3H3,(H,14,15)/b9-8-
定義日:2024-10-03
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:methyl (~{Z})-3-(4-acetamidophenyl)-2-methyl-prop-2-enoate
A1IQY
A1IQY
表記:methyl (~{Z})-2-methyl-3-(4-nitrophenyl)prop-2-enoate
組成式:C11 H11 N O4
SMILES:COC(=O)C(C)=Cc1ccc(cc1)[N+]([O-])=O
InChi:InChI=1S/C11H11NO4/c1-8(11(13)16-2)7-9-3-5-10(6-4-9)12(14)15/h3-7H,1-2H3/b8-7-
定義日:2024-10-03
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:methyl (~{Z})-2-methyl-3-(4-nitrophenyl)prop-2-enoate
A1IQZ
A1IQZ
表記:methyl (~{Z})-3-(4-ethynylphenyl)-2-methyl-prop-2-enoate
組成式:C13 H12 O2
SMILES:COC(=O)C(C)=Cc1ccc(cc1)C#C
InChi:InChI=1S/C13H12O2/c1-4-11-5-7-12(8-6-11)9-10(2)13(14)15-3/h1,5-9H,2-3H3/b10-9-
定義日:2024-10-03
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:methyl (~{Z})-3-(4-ethynylphenyl)-2-methyl-prop-2-enoate
YTL
YTL
表記:(2~{S})-2-(2-azanylethanoyloxy)-3-(4-hydroxyphenyl)propanoic acid
組成式:C11 H13 N O5
SMILES:NCC(=O)O[CH](Cc1ccc(O)cc1)C(O)=O
InChi:InChI=1S/C11H13NO5/c12-6-10(14)17-9(11(15)16)5-7-1-3-8(13)4-2-7/h1-4,9,13H,5-6,12H2,(H,15,16)/t9-/m0/s1
定義日:2023-02-21
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:(2~{S})-2-(2-azanylethanoyloxy)-3-(4-hydroxyphenyl)propanoic acid

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件を2025-07-09に公開中

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