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ZRD
ZRD
表記:(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
組成式:C13 H13 F N6 S2
SMILES:Fc1cnc(nc1)N1CC2(N=C(N)SCC2C1)c1ccns1
InChi:InChI=1S/C13H13FN6S2/c14-9-3-16-12(17-4-9)20-5-8-6-21-11(15)19-13(8,7-20)10-1-2-18-22-10/h1-4,8H,5-7H2,(H2,15,19)/t8-,13-/m0/s1
定義日:2021-05-25
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
YOJ
YOJ
表記:5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid
組成式:C33 H25 F2 N7 O7 S2
SMILES:O=C(O)c1nn[NH]c1Oc1ccc(cc1)c1cc(ccc1F)c1nn(c2nc(cs2)C(=O)O)c(CC2CC2)c1Cc1ccc(c(F)c1)S(N)(=O)=O
InChi:InChI=1S/C33H25F2N7O7S2/c34-23-9-6-19(14-21(23)18-4-7-20(8-5-18)49-30-29(32(45)46)38-41-39-30)28-22(11-17-3-10-27(24(35)12-17)51(36,47)48)26(13-16-1-2-16)42(40-28)33-37-25(15-50-33)31(43)44/h3-10,12,14-16H,1-2,11,13H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
定義日:2021-03-17
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid
ZD1
ZD1
表記:(1R,4S,5S,6R)-4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside
組成式:C13 H23 N O9
SMILES:OCC1=CC(N)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChi:InChI=1S/C13H23NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h1,5-13,15-21H,2-3,14H2/t5-,6+,7-,8+,9-,10+,11+,12+,13+/m0/s1
定義日:2021-04-14
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):(1R,4S,5S,6R)-4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside
ZGM
ZGM
表記:(4S)-4-hydroxy-2-oxoheptanedioic acid
組成式:C7 H10 O6
SMILES:O=C(CC(O)CCC(O)=O)C(=O)O
InChi:InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/t4-/m0/s1
定義日:2021-04-20
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):(4S)-4-hydroxy-2-oxoheptanedioic acid
XWV
XWV
表記:5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline
組成式:C22 H25 N5 O2 S
SMILES:C1(N(CCOC1)c5cc(C2(CC2)S(C)(=N)=O)nc(c4cccc3c4ccnc3)n5)C
InChi:InChI=1S/C22H25N5O2S/c1-15-14-29-11-10-27(15)20-12-19(22(7-8-22)30(2,23)28)25-21(26-20)18-5-3-4-16-13-24-9-6-17(16)18/h3-6,9,12-13,15,23H,7-8,10-11,14H2,1-2H3/t15-,30-/m1/s1
定義日:2021-01-18
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline
XWY
XWY
表記:(3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine
組成式:C23 H26 N4 O2 S
SMILES:C5(N(c4cc(C1(CC1)S(C)(=N)=O)nc(c3cccc2c3cccc2)n4)CCOC5)C
InChi:InChI=1S/C23H26N4O2S/c1-16-15-29-13-12-27(16)21-14-20(23(10-11-23)30(2,24)28)25-22(26-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,14,16,24H,10-13,15H2,1-2H3/t16-,30-/m1/s1
定義日:2021-01-18
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):(3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine
FZX
FZX
表記:1-(phenylmethyl)imidazole-2-carboxylic acid
組成式:C11 H10 N2 O2
SMILES:OC(=O)c1nccn1Cc2ccccc2
InChi:InChI=1S/C11H10N2O2/c14-11(15)10-12-6-7-13(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)
定義日:2020-07-13
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):1-(phenylmethyl)imidazole-2-carboxylic acid
G0O
G0O
表記:(S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide
組成式:C11 H13 N5 O S
SMILES:C[CH](CS)C(=O)Nc1cccc(c1)c2n[nH]nn2
InChi:InChI=1S/C11H13N5OS/c1-7(6-18)11(17)12-9-4-2-3-8(5-9)10-13-15-16-14-10/h2-5,7,18H,6H2,1H3,(H,12,17)(H,13,14,15,16)/t7-/m1/s1
定義日:2020-07-14
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):(2~{S})-2-methyl-3-sulfanyl-~{N}-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]propanamide
H3X
H3X
表記:methyl (3'~{a}~{R},4'~{S},5'~{S},5~{a}~{S},6~{S},7~{S},9~{a}~{R})-1,1,3'~{a},4',5~{a},7,7'-heptamethyl-3,6'-bis(oxidanylidene)spiro[4,5,7,8,9,9~{a}-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3~{H}-1-benzofuran]-5'-carboxylate
組成式:C26 H38 O6
SMILES:COC(=O)[CH]1[CH](C)[C]2(C)C[C]3(OC2=C(C)C1=O)[CH](C)CC[CH]4C(C)(C)OC(=O)CC[C]34C
InChi:InChI=1S/C26H38O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,16-17,19H,9-13H2,1-8H3/t14-,16-,17-,19-,24+,25-,26-/m0/s1
定義日:2020-11-02
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):methyl (3'~{a}~{R},4'~{S},5'~{S},5~{a}~{S},6~{S},7~{S},9~{a}~{R})-1,1,3'~{a},4',5~{a},7,7'-heptamethyl-3,6'-bis(oxidanylidene)spiro[4,5,7,8,9,9~{a}-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3~{H}-1-benzofuran]-5'-carboxylate
MQ2
MQ2
表記:~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
組成式:C25 H32 Br N3 O2
SMILES:CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3ccc(Br)cc3)c1
InChi:InChI=1S/C25H32BrN3O2/c1-3-25(4-2,19-30)24(31)27-23-7-5-6-21(16-23)18-29-14-12-28(13-15-29)17-20-8-10-22(26)11-9-20/h5-11,16,19H,3-4,12-15,17-18H2,1-2H3,(H,27,31)
定義日:2019-10-19
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
HJL
HJL
表記:[(2~{R},3~{S},4~{S})-5-[[2,5-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-4-yl]amino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
組成式:C9 H18 N5 O8 P
SMILES:NC1=NC(=O)C(=C(NC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)N1)N
InChi:InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1
定義日:2021-01-14
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):[(2~{R},3~{S},4~{S})-5-[[2,5-bis(azanyl)-4-oxidanylidene-1~{H}-pyrimidin-6-yl]amino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
U7Z
U7Z
表記:4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide
組成式:C18 H18 Cl N3 O4 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccccc3Cl
InChi:InChI=1S/C18H18ClN3O4S/c19-16-4-2-1-3-15(16)18(24)22-11-9-21(10-12-22)17(23)13-5-7-14(8-6-13)27(20,25)26/h1-8H,9-12H2,(H2,20,25,26)
別名:4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative
定義日:2021-01-28
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide
UFW
UFW
表記: ((4S)-1,3-dimesityl-4-((5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)methyl)imidazolidin-2-yl)gold
組成式:C32 H43 Au N5 O2 S
SMILES:Cc1cc(C)c(N2C[CH](CNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)N(C2=[Au])c5c(C)cc(C)cc5C)c(C)c1
InChi:InChI=1S/C32H43N5O2S.Au/c1-19-11-21(3)30(22(4)12-19)36-16-25(37(18-36)31-23(5)13-20(2)14-24(31)6)15-33-28(38)10-8-7-9-27-29-26(17-40-27)34-32(39)35-29
別名:[(4~{S})-4-[[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]gold
定義日:2021-02-14
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):[(4~{S})-4-[[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]gold
V6M
V6M
表記:7-methyl-3-phenyl-1H-indole-2-carboxylic acid
組成式:C16 H13 N O2
SMILES:c2(c(c1ccccc1)c3c(n2)c(ccc3)C)C(O)=O
InChi:InChI=1S/C16H13NO2/c1-10-6-5-9-12-13(11-7-3-2-4-8-11)15(16(18)19)17-14(10)12/h2-9,17H,1H3,(H,18,19)
定義日:2020-07-09
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):7-methyl-3-phenyl-1H-indole-2-carboxylic acid
V6P
V6P
表記:3-phenoxyphenol
組成式:C12 H10 O2
SMILES:c1c(cccc1O)Oc2ccccc2
InChi:InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H
定義日:2020-07-09
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):3-phenoxyphenol
V6S
V6S
表記:4-(3-hydroxyphenoxy)benzoic acid
組成式:C13 H10 O4
SMILES:c1c(cc(cc1)Oc2ccc(cc2)C(O)=O)O
InChi:InChI=1S/C13H10O4/c14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16/h1-8,14H,(H,15,16)
定義日:2020-07-09
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):4-(3-hydroxyphenoxy)benzoic acid
V6V
V6V
表記:5-bromo-3-methyl-1H-indole-2-carboxylic acid
組成式:C10 H8 Br N O2
SMILES:Cc2c1c(ccc(c1)Br)nc2C(O)=O
InChi:InChI=1S/C10H8BrNO2/c1-5-7-4-6(11)2-3-8(7)12-9(5)10(13)14/h2-4,12H,1H3,(H,13,14)
定義日:2020-07-09
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):5-bromo-3-methyl-1H-indole-2-carboxylic acid
V6Y
V6Y
表記:3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-carboxylic acid
組成式:C29 H21 N O6
SMILES:c2cc1nc(C(=O)O)c(c1cc2)c3cc(ccc3)OCc4cccc(c4)Oc5ccc(cc5)C(O)=O
InChi:InChI=1S/C29H21NO6/c31-28(32)19-11-13-21(14-12-19)36-23-8-3-5-18(15-23)17-35-22-7-4-6-20(16-22)26-24-9-1-2-10-25(24)30-27(26)29(33)34/h1-16,30H,17H2,(H,31,32)(H,33,34)
定義日:2020-07-09
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-carboxylic acid
V74
V74
表記:3-[3-({[3-(4-carboxyphenoxy)phenyl]methoxy}methyl)phenyl]-1H-indole-2-carboxylic acid
組成式:C30 H23 N O6
SMILES:c1cc(cc(c1)Oc2ccc(C(O)=O)cc2)COCc5cc(c4c3c(cccc3)nc4C(O)=O)ccc5
InChi:InChI=1S/C30H23NO6/c32-29(33)21-11-13-23(14-12-21)37-24-8-4-6-20(16-24)18-36-17-19-5-3-7-22(15-19)27-25-9-1-2-10-26(25)31-28(27)30(34)35/h1-16,31H,17-18H2,(H,32,33)(H,34,35)
定義日:2020-07-09
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):3-[3-({[3-(4-carboxyphenoxy)phenyl]methoxy}methyl)phenyl]-1H-indole-2-carboxylic acid
VEH
VEH
表記:6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
組成式:C29 H37 N7 O4 S2
SMILES:CN[S](=O)(=O)c1cc(cc2CN([CH](C)C3CC3)C(=O)c12)c4sc(Nc5cccc(n5)C(=O)NCCCN(C)C)nc4C
InChi:InChI=1S/C29H37N7O4S2/c1-17-26(41-29(32-17)34-24-9-6-8-22(33-24)27(37)31-12-7-13-35(4)5)20-14-21-16-36(18(2)19-10-11-19)28(38)25(21)23(15-20)42(39,40)30-3/h6,8-9,14-15,18-19,30H,7,10-13,16H2,1-5H3,(H,31,37)(H,32,33,34)/t18-/m0/s1
定義日:2021-05-11
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):6-[[5-[2-[(1~{S})-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]pyridine-2-carboxamide
VEN
VEN
表記:2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
組成式:C27 H29 N5 O4 S2
SMILES:C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C
InChi:InChI=1S/C27H29N5O4S2/c1-15-25(37-27(28-15)30-21-6-4-7-22(29-21)31-11-5-8-23(31)33)18-12-19-14-32(16(2)17-9-10-17)26(34)24(19)20(13-18)38(3,35)36/h4,6-7,12-13,16-17H,5,8-11,14H2,1-3H3,(H,28,29,30)/t16-/m0/s1
別名:141754136
定義日:2021-05-11
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):2-[(1~{S})-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3~{H}-isoindol-1-one
VEQ
VEQ
表記:N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
組成式:C28 H33 N5 O4 S2
SMILES:C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C
InChi:InChI=1S/C28H33N5O4S2/c1-16-26(38-28(29-16)30-18(3)34)21-12-22-15-33(17(2)20-8-9-20)27(35)25(22)24(13-21)39(36,37)31-23-10-6-19(7-11-23)14-32(4)5/h6-7,10-13,17,20,31H,8-9,14-15H2,1-5H3,(H,29,30,34)/t17-/m0/s1
定義日:2021-05-11
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
VEW
VEW
表記:N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
組成式:C26 H28 N4 O6 S3
SMILES:C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4cccc(c4)[S](C)(=O)=O)c5sc(NC(C)=O)nc5C
InChi:InChI=1S/C26H28N4O6S3/c1-14-24(37-26(27-14)28-16(3)31)18-10-19-13-30(15(2)17-8-9-17)25(32)23(19)22(11-18)39(35,36)29-20-6-5-7-21(12-20)38(4,33)34/h5-7,10-12,15,17,29H,8-9,13H2,1-4H3,(H,27,28,31)/t15-/m0/s1
定義日:2021-05-12
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
VPJ
VPJ
表記:N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine
組成式:C17 H19 F N8 O S2
SMILES:c2(NCC1CCCO1)nnc(s2)SCc4nc(Nc3ccc(cc3)F)nc(n4)N
InChi:InChI=1S/C17H19FN8OS2/c18-10-3-5-11(6-4-10)21-15-23-13(22-14(19)24-15)9-28-17-26-25-16(29-17)20-8-12-2-1-7-27-12/h3-6,12H,1-2,7-9H2,(H,20,25)(H3,19,21,22,23,24)
定義日:2020-09-01
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine
VPS
VPS
表記:3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid
組成式:C17 H12 N6 O3
SMILES:c2(nc(Nc1ccc(cc1)C#N)nc(n2)Oc3cccc(C(O)=O)c3)N
InChi:InChI=1S/C17H12N6O3/c18-9-10-4-6-12(7-5-10)20-16-21-15(19)22-17(23-16)26-13-3-1-2-11(8-13)14(24)25/h1-8H,(H,24,25)(H3,19,20,21,22,23)
定義日:2020-09-01
最終更新日:2021-07-09
公開日:2021-07-14
識別子(ID):3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid

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件を2024-07-24に公開中

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