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WZA
WZA
表記:(9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-3-YL SULFAMATE
組成式:C19 H27 N O5 S
SMILES:O=S(=O)(Oc1cc4c(cc1OC)C3CCC2(C(CCC2O)C3CC4)C)N
InChi:InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(25-26(20,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1
定義日:2009-12-03
最終更新日:2011-06-04
識別子(ID):(9beta,14beta,17beta)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl sulfamate
EQI
EQI
表記:EQUILIN
組成式:C18 H20 O2
SMILES:O=C3CCC4C2=CCc1c(ccc(O)c1)C2CCC34C
InChi:InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
定義日:1999-12-08
最終更新日:2011-06-04
識別子(ID):3-hydroxyestra-1,3,5(10),7-tetraen-17-one
DHT
DHT
表記:5-ALPHA-DIHYDROTESTOSTERONE
組成式:C19 H30 O2
SMILES:O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C
InChi:InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子(ID):(5beta,8alpha,17beta)-17-hydroxyandrostan-3-one
EQU
EQU
表記:EQUILENIN
組成式:C18 H18 O2
SMILES:O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C
InChi:InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子(ID):3-hydroxyestra-1,3,5(10),6,8-pentaen-17-one
XG4
XG4
表記:2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine
組成式:C10 H17 N6 O12 P3
SMILES:O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:InChI=1S/C10H17N6O12P3/c11-10-13-8-7(9(18)14-10)12-3-16(8)6-1-4(17)5(27-6)2-26-29(19,20)15-30(21,22)28-31(23,24)25/h3-6,17H,1-2H2,(H2,23,24,25)(H3,11,13,14,18)(H3,15,19,20,21,22)/t4-,5+,6+/m0/s1
定義日:2010-06-21
最終更新日:2011-06-04
識別子(ID):2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine
THI
THI
表記:THIAZOLO-3-PHENYLISOINDOL-1-ONE
組成式:C16 H13 N O S
SMILES:O=C2c1c(cccc1)C3(SCCN23)c4ccccc4
InChi:InChI=1S/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子(ID):(9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one
RFZ
RFZ
表記:5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole
組成式:C12 H12 Cl2 N2 O4
SMILES:Clc2cc1ncn(c1cc2Cl)C3OC(C(O)C3O)CO
InChi:InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1
定義日:2007-10-19
最終更新日:2011-06-04
識別子(ID):5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole
XGR
XGR
表記:[(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
組成式:C12 H16 N5 O6 P
SMILES:NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3
InChi:InChI=1S/C12H16N5O6P/c13-12-15-10-9(11(19)16-12)14-5-17(10)7-2-1-6(8(18)3-7)4-23-24(20,21)22/h1-2,5-8,18H,3-4H2,(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8+/m1/s1
定義日:2009-11-20
最終更新日:2011-06-04
識別子(ID):[(1R,4S,6S)-4-(2-azanyl-6-oxo-1H-purin-9-yl)-6-hydroxy-cyclohex-2-en-1-yl]methyl dihydrogen phosphate
ERG
ERG
表記:ERGOSTEROL
組成式:C28 H44 O
SMILES:OC4CCC3(C(=CC=C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C4)C
InChi:InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子(ID):(3beta,14beta,17alpha,22E)-ergosta-5,7,22-trien-3-ol
SPF
SPF
表記:SINAPOYL COENZYME A
組成式:C32 H44 N7 O20 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C4(O)C(C)(C)C4OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C=Cc5cc(OC)c(O)c(OC)c5
InChi:InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32?/m1/s1
定義日:2004-03-30
最終更新日:2011-06-04
識別子(ID):S-(2-{[3-({[(1R,3R)-3-{[(S)-{[(S)-{[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-1-hydroxy-2,2-dimethylcyclopropyl]carbonyl}amino)propanoyl]amino}ethyl) (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enethioate (non-preferred name)
T3S
T3S
表記:5'-deoxy-5'-piperidin-1-ylthymidine
組成式:C15 H23 N3 O4
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CN3CCCCC3
InChi:InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1
定義日:2008-05-28
最終更新日:2011-06-04
識別子(ID):5'-deoxy-5'-piperidin-1-ylthymidine
ERY
ERY
表記:ERYTHROMYCIN A
組成式:C37 H67 N O13
SMILES:O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C
InChi:InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
定義日:2001-09-18
最終更新日:2011-06-04
識別子(ID):(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)
SA3
SA3
表記:2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-TETRAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7-DIONE
組成式:C26 H21 N3 O9
SMILES:O=C2c1c6c(c4c(c1C(=O)N2)c3ccc(O)cc3n4)n(c5cc(O)ccc56)C7OC(C(O)C(O)C7O)CO
InChi:InChI=1S/C26H21N3O9/c30-7-14-21(33)22(34)23(35)26(38-14)29-13-6-9(32)2-4-11(13)16-18-17(24(36)28-25(18)37)15-10-3-1-8(31)5-12(10)27-19(15)20(16)29/h1-6,14,21-23,26-27,30-35H,7H2,(H,28,36,37)/t14-,21-,22+,23-,26?/m1/s1
定義日:2004-05-25
最終更新日:2011-06-04
識別子(ID):12-alpha-D-glucopyranosyl-2,10-dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
P19
P19
表記:N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE
組成式:C17 H14 N6
SMILES:n2c1ccnn1c(nc2Nc3ccccc3)Nc4ccccc4
InChi:InChI=1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)
定義日:2007-05-11
最終更新日:2011-06-04
識別子(ID):N,N'-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
ESG
ESG
表記:L-gamma-glutamyl-S-[(3S)-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-[(3S)-1-ethyl-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
ESH
ESH
表記:4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE
組成式:C26 H31 Cl N4 O
SMILES:Clc1ccc(cc1)CN2C(=O)C5C(C2C(C)C)C3N(CCC3)C5c4ccc(C(=[N@H])N)cc4
InChi:InChI=1S/C26H31ClN4O/c1-15(2)23-21-20-4-3-13-30(20)24(17-7-9-18(10-8-17)25(28)29)22(21)26(32)31(23)14-16-5-11-19(27)12-6-16/h5-12,15,20-24H,3-4,13-14H2,1-2H3,(H3,28,29)/t20-,21-,22-,23+,24-/m0/s1
定義日:2006-02-17
最終更新日:2011-06-04
識別子(ID):4-[(1R,3aS,4R,8aS,8bR)-2-(4-chlorobenzyl)-1-(1-methylethyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
UD0
UD0
表記:(2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(S)-{[(S)-{[(2S,3R,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid
組成式:C25 H34 N5 O22 P3
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC4OC(C(=O)O)C(O)C(/N=C/c3c(cnc(c3O)C)COP(=O)(O)O)C4NC(=O)C)O)O
InChi:InChI=1S/C25H34N5O22P3/c1-9-17(33)12(11(5-26-9)7-47-53(40,41)42)6-27-15-16(28-10(2)31)24(50-21(19(15)35)23(37)38)51-55(45,46)52-54(43,44)48-8-13-18(34)20(36)22(49-13)30-4-3-14(32)29-25(30)39/h3-6,13,15-16,18-22,24,33-36H,7-8H2,1-2H3,(H,28,31)(H,37,38)(H,43,44)(H,45,46)(H,29,32,39)(H2,40,41,42)/b27-6+/t13-,15+,16+,18-,19-,20-,21-,22+,24+/m0/s1
定義日:2010-07-13
最終更新日:2011-06-04
識別子(ID):(2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(S)-{[(S)-{[(2S,3R,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid
PGI
PGI
表記:(5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
組成式:C16 H21 N2 O4
SMILES:OCC2[n+]1cc(nc1C(O)C(O)C2O)CCc3ccccc3
InChi:InChI=1S/C16H20N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,6-7,9H2/p+1/t12-,13-,14+,15-/m1/s1
定義日:2006-02-10
最終更新日:2011-06-04
識別子(ID):(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
ESO
ESO
表記:O3-PHOSPHONOESTRONE
組成式:C18 H23 O5 P
SMILES:O=P(O)(O)Oc1cc4c(cc1)C3CCC2(C(=O)CCC2C3CC4)C
InChi:InChI=1S/C18H23O5P/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,(H2,20,21,22)/t14-,15-,16+,18+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子(ID):17-oxoestra-1,3,5(10)-trien-3-yl dihydrogen phosphate
PVE
PVE
表記:(1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM
組成式:C17 H18 N3 O7
SMILES:O=C(O)CCC(=O)Nc1cc3c([n+]2c1NCCC2C(=O)O)cc(O)c(O)c3
InChi:InChI=1S/C17H17N3O7/c21-12-6-8-5-9(19-14(23)1-2-15(24)25)16-18-4-3-10(17(26)27)20(16)11(8)7-13(12)22/h5-7,10H,1-4H2,(H5,18,19,21,22,23,24,25,26,27)/p+1/t10-/m0/s1
定義日:2008-10-14
最終更新日:2011-06-04
識別子(ID):(1S)-1-carboxy-5-[(3-carboxypropanoyl)amino]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium
EST
EST
表記:ESTRADIOL
組成式:C18 H24 O2
SMILES:Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
InChi:InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子(ID):(9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-3,17-diol
P29
P29
表記:4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
組成式:C17 H15 N9
SMILES:N#Cc4cnn1c4nc(nc1NCCc2cncn2)Nc3ccccc3
InChi:InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
定義日:2007-05-11
最終更新日:2011-06-04
識別子(ID):4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
VMX
VMX
表記:5'-{[(3-aminopropyl)sulfonyl]amino}-5'-deoxyadenosine
組成式:C13 H21 N7 O5 S
SMILES:NCCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C13H21N7O5S/c14-2-1-3-26(23,24)19-4-7-9(21)10(22)13(25-7)20-6-18-8-11(15)16-5-17-12(8)20/h5-7,9-10,13,19,21-22H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
定義日:2009-12-30
最終更新日:2011-06-04
識別子(ID):N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-3-azanyl-propane-1-sulfonamide
XJH
XJH
表記:6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
組成式:C22 H23 N3 O2
SMILES:O(c2cc(Oc1ccccc1)ccc2)C3C(CNC3)Cc4nc(N)ccc4
InChi:InChI=1S/C22H23N3O2/c23-22-11-4-6-17(25-22)12-16-14-24-15-21(16)27-20-10-5-9-19(13-20)26-18-7-2-1-3-8-18/h1-11,13,16,21,24H,12,14-15H2,(H2,23,25)/t16-,21+/m1/s1
定義日:2010-06-08
最終更新日:2011-06-04
識別子(ID):6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
XJS
XJS
表記:2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate)
組成式:C38 H63 N8 O20 P3
SMILES:O=C(N(CC)CC)CCC(=O)NCCCN(C(=O)CCC(=O)NCC#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CCCNC(=O)CCC(=O)N(CC)CC
InChi:InChI=1S/C38H63N8O20P3/c1-5-43(6-2)33(51)16-13-31(49)40-20-10-22-45(23-11-21-41-32(50)14-17-34(52)44(7-3)8-4)35(53)18-15-30(48)39-19-9-12-27-25-46(38(55)42-37(27)54)36-24-28(47)29(64-36)26-63-68(59,60)66-69(61,62)65-67(56,57)58/h25,28-29,36,47H,5-8,10-11,13-24,26H2,1-4H3,(H,39,48)(H,40,49)(H,41,50)(H,59,60)(H,61,62)(H,42,54,55)(H2,56,57,58)/t28-,29+,36+/m0/s1
定義日:2010-09-20
最終更新日:2011-06-04
識別子(ID):2'-deoxy-5-[12-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-3-ethyl-4,7,13,16-tetraoxo-3,8,12,17-tetraazaicos-19-yn-20-yl]uridine 5'-(tetrahydrogen triphosphate)

221716

件を2024-06-26に公開中

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