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K8M
K8M
表記:(3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide
組成式:C24 H19 Cl F3 N3 O2
SMILES:c4c(NC(=O)C1CC(CN(C1)C(c3cc(cc(c2ccncc2)c3)F)=O)(F)F)ccc(c4)Cl
InChi:InChI=1S/C24H19ClF3N3O2/c25-19-1-3-21(4-2-19)30-22(32)18-12-24(27,28)14-31(13-18)23(33)17-9-16(10-20(26)11-17)15-5-7-29-8-6-15/h1-11,18H,12-14H2,(H,30,32)/t18-/m1/s1
定義日:2018-11-08
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:(3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide
K8S
K8S
表記:(3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide
組成式:C23 H19 Cl F2 N2 O3
SMILES:c4c(NC(=O)C1CC(F)(F)CN(C1)C(c3cccc(c2occc2)c3)=O)ccc(c4)Cl
InChi:InChI=1S/C23H19ClF2N2O3/c24-18-6-8-19(9-7-18)27-21(29)17-12-23(25,26)14-28(13-17)22(30)16-4-1-3-15(11-16)20-5-2-10-31-20/h1-11,17H,12-14H2,(H,27,29)/t17-/m0/s1
定義日:2018-11-08
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:(3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide
NZJ
NZJ
表記:1-(3-methylbenzene-1-carbonyl)piperidine-4-carboxamide
組成式:C14 H18 N2 O2
SMILES:N1(CCC(CC1)C(N)=O)C(c2cccc(c2)C)=O
InChi:InChI=1S/C14H18N2O2/c1-10-3-2-4-12(9-10)14(18)16-7-5-11(6-8-16)13(15)17/h2-4,9,11H,5-8H2,1H3,(H2,15,17)
定義日:2019-05-29
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:1-(3-methylbenzene-1-carbonyl)piperidine-4-carboxamide
K8V
K8V
表記:4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid
組成式:C13 H13 N O7
SMILES:c1(NC(CCCC(=O)O)=O)ccc(c(c1)C(O)=O)C(O)=O
InChi:InChI=1S/C13H13NO7/c15-10(2-1-3-11(16)17)14-7-4-5-8(12(18)19)9(6-7)13(20)21/h4-6H,1-3H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
定義日:2018-11-09
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid
K8Y
K8Y
表記:4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid
組成式:C12 H11 N O7
SMILES:c1c(cc(C(O)=O)c(C(O)=O)c1)NC(CCC(O)=O)=O
InChi:InChI=1S/C12H11NO7/c14-9(3-4-10(15)16)13-6-1-2-7(11(17)18)8(5-6)12(19)20/h1-2,5H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
定義日:2018-11-09
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid
JT7
JT7
表記:N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
組成式:C19 H30 B Cl N2 O5
SMILES:Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1
InChi:InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
定義日:2017-11-01
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
LJY
LJY
表記:4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile
組成式:C18 H14 Cl N3 O2
SMILES:COc3c(ccc(NCC=2C(Nc1ccc(Cl)cc1C=2)=O)c3)C#N
InChi:InChI=1S/C18H14ClN3O2/c1-24-17-8-15(4-2-11(17)9-20)21-10-13-6-12-7-14(19)3-5-16(12)22-18(13)23/h2-8,21H,10H2,1H3,(H,22,23)
定義日:2019-02-27
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile
KBY
KBY
表記:N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
組成式:C34 H43 N3 O7 S2
SMILES:c1c(ccc(c1C(=O)NC(Cc2ccc(C(C)(C)C)cc2)CC(=O)NCC(=O)O)Sc3ccc(OC)cc3)S(N(C)C(C)C)(=O)=O
InChi:InChI=1S/C34H43N3O7S2/c1-22(2)37(6)46(42,43)28-16-17-30(45-27-14-12-26(44-7)13-15-27)29(20-28)33(41)36-25(19-31(38)35-21-32(39)40)18-23-8-10-24(11-9-23)34(3,4)5/h8-17,20,22,25H,18-19,21H2,1-7H3,(H,35,38)(H,36,41)(H,39,40)/t25-/m1/s1
定義日:2018-11-19
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
9OU
9OU
表記:1-[5-(benzenecarbonyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol
組成式:C24 H27 N4 O10 P
SMILES:C1(C3=C(NC(N1)=O)N(c2c(cc(C)c(C)c2)N3C(=O)c4ccccc4)CC(C(C(COP(=O)(O)O)O)O)O)=O
InChi:InChI=1S/C24H27N4O10P/c1-12-8-15-16(9-13(12)2)28(23(33)14-6-4-3-5-7-14)19-21(25-24(34)26-22(19)32)27(15)10-17(29)20(31)18(30)11-38-39(35,36)37/h3-9,17-18,20,29-31H,10-11H2,1-2H3,(H2,35,36,37)(H2,25,26,32,34)/t17-,18+,20-/m0/s1
定義日:2018-06-15
最終更新日:2019-06-14
公開日:2019-06-19
識別子（ID）:1-[5-(benzenecarbonyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol
H8A
H8A
表記:3-{[(3R)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile
組成式:C18 H15 N5 O2
SMILES:c2(Oc1cccc(c1)C#N)c4c(c3c(c2)nc(nc3N)N)OCC4C
InChi:InChI=1S/C18H15N5O2/c1-9-8-24-16-14(9)13(25-11-4-2-3-10(5-11)7-19)6-12-15(16)17(20)23-18(21)22-12/h2-6,9H,8H2,1H3,(H4,20,21,22,23)/t9-/m0/s1
定義日:2018-06-15
最終更新日:2019-06-14
公開日:2019-06-19
識別子（ID）:3-{[(3R)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile
D96
D96
表記:N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid
組成式:C19 H19 N5 O6
SMILES:N=2c1ncc(c1C(NC=2N)=O)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O
InChi:InChI=1S/C19H19N5O6/c20-19-23-15-14(17(28)24-19)11(8-21-15)7-9-1-3-10(4-2-9)16(27)22-12(18(29)30)5-6-13(25)26/h1-4,8,12H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t12-/m1/s1
定義日:2019-04-15
最終更新日:2019-06-14
公開日:2019-06-19
識別子（ID）:N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid
GHM
GHM
表記:benzene-1,2,4-tricarboxylic acid
組成式:C9 H6 O6
SMILES:c1cc(cc(c1C(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
定義日:2018-05-22
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:benzene-1,2,4-tricarboxylic acid
GJS
GJS
表記:4-hydroxybenzene-1,2-dicarboxylic acid
組成式:C8 H6 O5
SMILES:c1(C(O)=O)c(C(O)=O)ccc(c1)O
InChi:InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
定義日:2018-05-24
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:4-hydroxybenzene-1,2-dicarboxylic acid
GM7
GM7
表記:4-aminobenzene-1,2-dicarboxylic acid
組成式:C8 H7 N O4
SMILES:C(O)(c1cc(ccc1C(O)=O)N)=O
InChi:InChI=1S/C8H7NO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
定義日:2018-05-29
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:4-aminobenzene-1,2-dicarboxylic acid
GOG
GOG
表記:3-hydroxybenzene-1,2-dicarboxylic acid
組成式:C8 H6 O5
SMILES:c1(c(C(O)=O)cccc1O)C(O)=O
InChi:InChI=1S/C8H6O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
定義日:2018-05-30
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:3-hydroxybenzene-1,2-dicarboxylic acid
9JF
9JF
表記:N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide
組成式:C20 H13 N O7 S
SMILES:N(S(=O)(=O)c1c(O)cccc1)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O
InChi:InChI=1S/C20H13NO7S/c22-14-7-3-4-8-15(14)29(27,28)21-13-9-12-16(20(26)19(13)25)18(24)11-6-2-1-5-10(11)17(12)23/h1-9,21-22,25-26H
定義日:2018-05-10
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide
HRE
HRE
表記:4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
組成式:C27 H25 Cl N8 O3
SMILES:COc1nc(ncc1n2nc3C(=O)N([CH](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C
InChi:InChI=1S/C27H25ClN8O3/c1-14(2)22-20-21(33-36(22)19-13-31-27(34(3)4)32-25(19)39-5)26(38)35(18-10-17(28)12-30-24(18)37)23(20)16-8-6-15(11-29)7-9-16/h6-10,12-14,23H,1-5H3,(H,30,37)/t23-/m0/s1
定義日:2018-12-17
最終更新日:2019-05-10
公開日:2019-05-15
識別子（ID）:4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
J08
J08
表記:4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
組成式:C23 H22 N6 O
SMILES:NC(=N)c1ccc(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4
InChi:InChI=1S/C23H22N6O/c24-23(25)19-9-8-18(11-21(19)30-15-16-5-4-10-26-12-16)27-14-22-28-13-20(29-22)17-6-2-1-3-7-17/h1-13,27H,14-15H2,(H3,24,25)(H,28,29)
定義日:2019-01-10
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
GE5
GE5
表記:3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
組成式:C31 H26 F N5 O3 S
SMILES:COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(N=Nc4ccccc4)nc3c5ccc(F)cc5)c1
InChi:InChI=1S/C31H26FN5O3S/c1-39-25-13-14-26(40-2)21(18-25)10-15-28(38)34-27-19-22(16-17-33-27)30-29(20-8-11-23(32)12-9-20)35-31(41-30)37-36-24-6-4-3-5-7-24/h3-9,11-14,16-19H,10,15H2,1-2H3,(H,33,34,38)/b37-36+
定義日:2018-09-13
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
GEW
GEW
表記:3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide
組成式:C32 H28 F2 N6 O3
SMILES:COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3n(C)c(N=Nc4ccc(F)cc4)nc3c5ccc(F)cc5)c1
InChi:InChI=1S/C32H28F2N6O3/c1-40-31(30(20-4-7-23(33)8-5-20)37-32(40)39-38-25-11-9-24(34)10-12-25)22-16-17-35-28(19-22)36-29(41)15-6-21-18-26(42-2)13-14-27(21)43-3/h4-5,7-14,16-19H,6,15H2,1-3H3,(H,35,36,41)/b39-38+
定義日:2018-09-13
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide
J0K
J0K
表記:4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
組成式:C24 H29 Cl Ir N3 O4 S
SMILES:CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2
InChi:InChI=1S/C14H15N3O4S.C10H15.ClH.Ir/c15-22(20,21)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18)6-8-16-13
定義日:2019-01-10
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
J0N
J0N
表記:4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
組成式:C24 H29 Cl Ir N3 O3 S
SMILES:CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN([Ir]Cl)C(=O)c3ccccn3)cc2
InChi:InChI=1S/C14H15N3O3S.C10H15.ClH.Ir/c15-21(19,20)12-6-4-11(5-7-12)8-10-17-14(18)13-3-1-2-9-16-13
定義日:2019-01-10
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
FVP
FVP
表記:2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
組成式:C42 H64 N6 O20
SMILES:C6CCCC(c5cn(CC(NC2C(C(C(O)CNC(c1cc(c(c(c1)C)O)C)=O)O)OC(CC2O)(C(O)=O)OCC3C(C(C(C(O3)OC4C(O)C(C(OC4CO)OCCN)O)O)O)O)=O)nn5)C6
InChi:InChI=1S/C42H64N6O20/c1-18-10-21(11-19(2)29(18)53)38(60)44-13-24(51)30(54)37-28(45-27(52)15-48-14-22(46-47-48)20-6-4-3-5-7-20)23(50)12-42(68-37,41(61)62)64-17-26-31(55)32(56)34(58)40(66-26)67-36-25(16-49)65-39(63-9-8-43)35(59)33(36)57/h10-11,14,20,23-26,28,30-37,39-40,49-51,53-59H,3-9,12-13,15-17,43H2,1-2H3,(H,44,60)(H,45,52)(H,61,62)/t23-,24+,25+,26+,28+,30+,31-,32-,33+,34+,35+,36+,37+,39+,40-,42+/m0/s1
定義日:2018-04-20
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
B1U
B1U
表記:5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
組成式:C17 H17 N7 O9 S
SMILES:[O-][N+](c1c(cccc1)C(NS(OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)(=O)=O)=O)=O
InChi:InChI=1S/C17H17N7O9S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(33-17)5-32-34(30,31)22-16(27)8-3-1-2-4-9(8)24(28)29/h1-4,6-7,10,12-13,17,25-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
定義日:2019-01-08
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
B1X
B1X
表記:5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
組成式:C18 H17 N7 O7 S
SMILES:c21n(cnc1c(ncn2)N)C4OC(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O
InChi:InChI=1S/C18H17N7O7S/c19-5-9-2-1-3-10(4-9)17(28)24-33(29,30)31-6-11-13(26)14(27)18(32-11)25-8-23-12-15(20)21-7-22-16(12)25/h1-4,7-8,11,13-14,18,26-27H,6H2,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1
定義日:2019-01-08
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine

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件を2024-07-10に公開中

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