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KSA
KSA
表記:K-252A
組成式:C27 H21 N3 O5
SMILES:O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OC)C
InChi:InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1
定義日:2003-09-23
最終更新日:2011-06-04
識別子（ID）:methyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate
KSR
KSR
表記:6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
組成式:C16 H14 N4 O
SMILES:COc1ccc2n(C)cc(c3[nH]c4nccnc4c3)c2c1
InChi:InChI=1S/C16H14N4O/c1-20-9-12(11-7-10(21-2)3-4-15(11)20)13-8-14-16(19-13)18-6-5-17-14/h3-9H,1-2H3,(H,18,19)
定義日:2010-01-13
最終更新日:2011-06-04
識別子（ID）:6-(5-methoxy-1-methyl-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
QK5
QK5
表記:(3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
組成式:C27 H24 N6 S
SMILES:N#CCn2c1ncccc1c(c2C)C6CCCN(c3nccc(n3)c5sc4ccccc4c5)C6
InChi:InChI=1S/C27H24N6S/c1-18-25(21-8-4-12-29-26(21)33(18)15-11-28)20-7-5-14-32(17-20)27-30-13-10-22(31-27)24-16-19-6-2-3-9-23(19)34-24/h2-4,6,8-10,12-13,16,20H,5,7,14-15,17H2,1H3/t20-/m0/s1
定義日:2011-02-01
最終更新日:2011-06-04
識別子（ID）:(3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
RSD
RSD
表記:RESPINOMYCIN D
組成式:C51 H75 N2 O22
SMILES:[O-][N+](=O)C2(C)CC(OC(C)C2OC1OC(C)C(O)C(O)(C)C1OC)OC5C(C(O)C4OC3=C6C(=O)C9=C(C(=O)C6C=CC3C5(O4)C)CC8=C(C(OC7OC(C)C(O)C(O)(C)C7OC)C(OC)C(O)(C)C8)C9O)[NH+](C)C
InChi:InChI=1S/C51H74N2O22/c1-19-37(58)49(6,61)42(66-12)45(69-19)73-36-27-22(17-48(5,60)41(36)65-11)16-24-28(32(27)55)33(56)29-23(31(24)54)14-15-25-35(29)72-44-34(57)30(52(9)10)40(51(25,8)75-44)71-26-18-47(4,53(63)64)39(21(3)68-26)74-46-43(67-13)50(7,62)38(59)20(2)70-46/h14-15,19-21,23,25-26,30,32,34,36-46,55,57-62H,16-18H2,1-13H3/p+1/t19-,20-,21+,23+,25-,26-,30-,32+,34-,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46-,47-,48-,49+,50+,51+/m0/s1
定義日:2002-11-08
最終更新日:2011-06-04
識別子（ID）:(2R,3S,4S,5S,6R,6aS,8aR,12S,13S,14R,15R)-14-[(6-deoxy-3-C-methyl-2-O-methyl-alpha-L-mannopyranosyl)oxy]-3,12,15-trihydroxy-13-methoxy-N,N,6,12-tetramethyl-9,16-dioxo-5-{[2,3,6-trideoxy-4-O-(6-deoxy-3-C-methyl-2-O-methyl-alpha-L-mannopyranosyl)-3-methyl-3-nitro-beta-D-ribo-hexopyranosyl]oxy}-3,4,5,6,6a,8a,9,10,11,12,13,14,15,16-tetradecahydro-2H-2,6-epoxytetraceno[1,2-b]oxocin-4-aminium
RSF
RSF
表記:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol
組成式:C6 H10 O3
SMILES:OC1COC2OCCC12
InChi:InChI=1S/C6H10O3/c7-5-3-9-6-4(5)1-2-8-6/h4-7H,1-3H2/t4-,5-,6+/m0/s1
定義日:2008-10-16
最終更新日:2011-06-04
識別子（ID）:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol
RSX
RSX
表記:(4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)
組成式:C8 H17 N O6 P2
SMILES:O=P(O)(O)C2(CC1C(NCCC1)C2)P(=O)(O)O
InChi:InChI=1S/C8H17NO6P2/c10-16(11,12)8(17(13,14)15)4-6-2-1-3-9-7(6)5-8/h6-7,9H,1-5H2,(H2,10,11,12)(H2,13,14,15)/t6-,7+/m0/s1
定義日:2008-04-03
最終更新日:2011-06-04
識別子（ID）:(4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)
SM2
SM2
表記:(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID
組成式:C14 H14 B N O5 S
SMILES:O=C(NC(B(O)O)c1cc(C(=O)O)ccc1)Cc2sccc2
InChi:InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1
定義日:2002-10-23
最終更新日:2011-06-04
識別子（ID）:3-{(R)-(dihydroxyboranyl)[(thiophen-2-ylacetyl)amino]methyl}benzoic acid
SM3
SM3
表記:(1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID
組成式:C13 H14 B N O3 S
SMILES:O=C(NC(B(O)O)c1ccccc1)Cc2sccc2
InChi:InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1
定義日:2002-10-23
最終更新日:2011-06-04
識別子（ID）:{(R)-phenyl[(thiophen-2-ylacetyl)amino]methyl}boronic acid
RFA
RFA
表記:DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)
組成式:C54 H75 F8 N7 Ru
SMILES:FC4C(F)C(NC3C1CC2CC(C1)CC3C2)C(F)C(F)C4C5C(F)C(F)C(C(F)C5F)CC6CC8N(CC6)[Ru+2]%11%13(N7CCC(=CC78)C)(n9C=CCCc9c%10C=CCCn%10%11)n%14c(c%12n%13CCCC%12)CCCC%14
InChi:InChI=1S/C34H47F8N3.C10H16N2.C10H12N2.Ru/c1-14-2-4-43-21(6-14)22-13-15(3-5-44-22)12-20-25(35)27(37)23(28(38)26(20)36)24-29(39)31(41)34(32(42)30(24)40)45-33-18-8-16-7-17(10-18)11-19(33)9-16
定義日:2001-10-03
最終更新日:2011-06-04
識別子（ID）:[2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(1R,3S,5R,7R)-N-[(2R,2'S,3S,3'R,5R,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-({(2R,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1~3,7~]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa~2~N~1~,N~1'~]ruthenium(2+)
RFB
RFB
表記:LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)
組成式:C54 H75 F8 N7 Ru
SMILES:FC4C(F)C(NC3C1CC2CC(C1)CC3C2)C(F)C(F)C4C5C(F)C(F)C(C(F)C5F)CC6CC8N(CC6)[Ru+2]%11%13(N7CCC(=CC78)C)(n9C=CCCc9c%10C=CCCn%10%11)n%14c(c%12n%13CCCC%12)CCCC%14
InChi:InChI=1S/C34H47F8N3.C10H16N2.C10H12N2.Ru/c1-14-2-4-43-21(6-14)22-13-15(3-5-44-22)12-20-25(35)27(37)23(28(38)26(20)36)24-29(39)31(41)34(32(42)30(24)40)45-33-18-8-16-7-17(10-18)11-19(33)9-16
定義日:2001-10-04
最終更新日:2011-06-04
識別子（ID）:[2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(1R,3S,5R,7R)-N-[(2R,2'R,3R,3'R,5S,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-({(2S,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1~3,7~]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa~2~N~1~,N~1'~]ruthenium(2+)
SMS
SMS
表記:SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL-BETA-FRUCTOPYRANOSE ESTER
組成式:C9 H15 N O10 S2
SMILES:O=S(=O)(OCC12OCC3OS(=O)(=O)OC3C2OC(O1)(C)C)N
InChi:InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
定義日:2000-04-12
最終更新日:2011-06-04
識別子（ID）:[(3aR,5aS,8aS,8bS)-7,7-dimethyl-2,2-dioxidotetrahydro-5aH-[1,3,2]dioxathiolo[4,5-d][1,3]dioxolo[4,5-b]pyran-5a-yl]methyl sulfamate
NBF
NBF
表記:[(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID
組成式:C14 H16 B N O4
SMILES:O=C(c1c2c(ccc1OCC)cccc2)NCB(O)O
InChi:InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)
定義日:2003-02-24
最終更新日:2011-06-04
識別子（ID）:({[(2-ethoxynaphthalen-1-yl)carbonyl]amino}methyl)boronic acid
2TH
2TH
表記:2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
組成式:C16 H13 Cl N2 O2 S
SMILES:Clc2sc1nc(cc1c2)C(=O)NC4Cc3ccccc3C4O
InChi:InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1
定義日:2006-04-07
最終更新日:2011-06-04
識別子（ID）:2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
L31
L31
表記:3-[(1R)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol
組成式:C20 H20 N2 O2
SMILES:O=C(N4CCc2c1cc(ccc1nc2C4c3cccc(O)c3)C)C
InChi:InChI=1S/C20H20N2O2/c1-12-6-7-18-17(10-12)16-8-9-22(13(2)23)20(19(16)21-18)14-4-3-5-15(24)11-14/h3-7,10-11,20-21,24H,8-9H2,1-2H3/t20-/m1/s1
定義日:2009-10-05
最終更新日:2011-06-04
識別子（ID）:1-[(1R)-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]ethanone
113
113
表記:7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID
組成式:C15 H14 O8
SMILES:O=C(O)c2c1C(=O)C3=C(Oc1cc(O)c2O)CC(OC3OC)C
InChi:InChI=1S/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)/t5-,15+/m0/s1
定義日:2000-12-07
最終更新日:2011-06-04
識別子（ID）:(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid
L5G
L5G
表記:7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
組成式:C22 H17 N5 O2
SMILES:n1c(ccc2nnc(n12)COc3c4ccc(OC)cc4ncc3)c5ccccc5
InChi:InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
定義日:2008-03-02
最終更新日:2011-06-04
識別子（ID）:7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
320
320
表記:2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
組成式:C22 H16 F2 N4 O3
SMILES:Fc1ccc(cc1)CC(=O)NC(=O)Nc4ccc(Oc2ccnc3c2ccn3)c(F)c4
InChi:InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
定義日:2008-04-23
最終更新日:2011-06-04
識別子（ID）:2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
321
321
表記:N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide
組成式:C22 H24 N4 O6 S3
SMILES:O=S(=O)(Nc3ccc4N=C(C1=C(O)C(=NN(C1=O)CCC(C)C)c2sccc2)CS(=O)(=O)c4c3)C
InChi:InChI=1S/C22H24N4O6S3/c1-13(2)8-9-26-22(28)19(21(27)20(24-26)17-5-4-10-33-17)16-12-35(31,32)18-11-14(25-34(3,29)30)6-7-15(18)23-16/h4-7,10-11,13,25,27H,8-9,12H2,1-3H3
定義日:2008-05-09
最終更新日:2011-06-04
識別子（ID）:N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide
324
324
表記:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
組成式:C17 H14 Cl F2 N3 O3 S
SMILES:O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(Cl)cnc2nc3)CCC
InChi:InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
定義日:2008-02-11
最終更新日:2011-06-04
識別子（ID）:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
14I
14I
表記:naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid
組成式:C16 H8 O6
SMILES:O=C(O)c4oc1c(c3c(cc1)ccc2oc(cc23)C(=O)O)c4
InChi:InChI=1S/C16H8O6/c17-15(18)12-5-8-10(21-12)3-1-7-2-4-11-9(14(7)8)6-13(22-11)16(19)20/h1-6H,(H,17,18)(H,19,20)
定義日:2010-03-26
最終更新日:2011-06-04
識別子（ID）:naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid
33Y
33Y
表記:1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
組成式:C25 H24 F2 N2 O3
SMILES:Fc1ccc(cc1F)C(=O)N4C=C(c3c(c2ccccc2n3)C(C4)(C)C)C(=O)OC(C)C
InChi:InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
定義日:2009-01-06
最終更新日:2011-06-04
識別子（ID）:1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
351
351
表記:1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
組成式:C33 H27 N5 O2
SMILES:O=C(Nc2ccccc2Oc1ccccc1)Nc6cccc(c4c3cc(cnc3nc4)c5ccc(cc5)CN)c6
InChi:InChI=1S/C33H27N5O2/c34-19-22-13-15-23(16-14-22)25-18-28-29(21-36-32(28)35-20-25)24-7-6-8-26(17-24)37-33(39)38-30-11-4-5-12-31(30)40-27-9-2-1-3-10-27/h1-18,20-21H,19,34H2,(H,35,36)(H2,37,38,39)
定義日:2008-10-16
最終更新日:2011-06-04
識別子（ID）:1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
L9X
L9X
表記:L-gamma-glutamyl-S-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-L-cysteinylglycine
組成式:C16 H24 N4 O8 S
SMILES:CCN1C(=O)C[CH](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C1=O
InChi:InChI=1S/C16H24N4O8S/c1-2-20-12(22)5-10(15(20)26)29-7-9(14(25)18-6-13(23)24)19-11(21)4-3-8(17)16(27)28/h8-10H,2-7,17H2,1H3,(H,18,25)(H,19,21)(H,23,24)(H,27,28)/t8-,9-,10+/m0/s1
定義日:2010-01-18
最終更新日:2011-06-04
識別子（ID）:2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(3R)-1-ethyl-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
LAB
LAB
表記:LATRUNCULIN B
組成式:C20 H29 N O5 S
SMILES:O=C3OC2CC(OC(O)(C1NC(=O)SC1)C2)CCC(C=CCCC(=C3)C)C
InChi:InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1
定義日:2007-06-20
最終更新日:2011-06-04
識別子（ID）:(4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
368
368
表記:(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE
組成式:C18 H21 B N4 O5
SMILES:O=C(OC(c1ccc(cc1)B2OCC(O2)CO)CNC(=[N@H])N)c3cccnc3
InChi:InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1
定義日:2005-05-20
最終更新日:2011-06-04
識別子（ID）:(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate

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件を2024-08-07に公開中

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