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YJQ
YJQ
表記:N-{4-[(5P)-5-(1H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
組成式:C18 H14 N6 O2
SMILES:O=C(Nc1ccc(cc1)c1onc2ccc(cc12)c1nnn[NH]1)C1CC1
InChi:InChI=1S/C18H14N6O2/c25-18(11-1-2-11)19-13-6-3-10(4-7-13)16-14-9-12(17-20-23-24-21-17)5-8-15(14)22-26-16/h3-9,11H,1-2H2,(H,19,25)(H,20,21,23,24)
定義日:2023-12-04
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:N-{4-[(5P)-5-(1H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
YOE
YOE
表記:nalterxone
組成式:C20 H23 N O4
SMILES:O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c54
InChi:InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20+/m0/s1
定義日:2023-12-07
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:17-(cyclopropylmethyl)-3,14-dihydroxy-5beta,9alpha,13alpha-4,5-epoxymorphinan-6-one
A1IPJ
A1IPJ
表記:2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
組成式:C19 H23 F3 N4 O
SMILES:CCN1CCC[CH](C1)Nc2ccc(nn2)c3c(C)cc(cc3O)C(F)(F)F
InChi:InChI=1S/C19H23F3N4O/c1-3-26-8-4-5-14(11-26)23-17-7-6-15(24-25-17)18-12(2)9-13(10-16(18)27)19(20,21)22/h6-7,9-10,14,27H,3-5,8,11H2,1-2H3,(H,23,25)/t14-/m1/s1
定義日:2024-09-23
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:2-[6-[[(3~{R})-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
A1IQQ
A1IQQ
表記:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5-dimethylsilylpent-4-yn-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
組成式:C26 H40 O2 Si
SMILES:C[CH](CC#C[SiH](C)C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:InChI=1S/C26H40O2Si/c1-18(8-7-15-29(4)5)23-12-13-24-20(9-6-14-26(23,24)3)10-11-21-16-22(27)17-25(28)19(21)2/h10-11,18,22-25,27-29H,2,6,8-9,12-14,16-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,26-/m1/s1
定義日:2024-10-02
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5-dimethylsilylpent-4-yn-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
ZX3
ZX3
表記:3^3-ethyl-5^4-morpholino-6,9-dioxa-2,4-diaza-3(2,6)-pyrazina-1(4,1)-piperidina-5(1,3)-benzenacycloundecaphane-3^5-carboxamide
組成式:C26 H37 N7 O4
SMILES:CCc1nc(C(N)=O)c2Nc3ccc(N4CCOCC4)c(OCCOCCN5CCC(CC5)Nc1n2)c3
InChi:InChI=1S/C26H37N7O4/c1-2-20-25-28-18-5-7-32(8-6-18)9-12-36-15-16-37-22-17-19(29-26(31-25)23(30-20)24(27)34)3-4-21(22)33-10-13-35-14-11-33/h3-4,17-18H,2,5-16H2,1H3,(H2,27,34)(H2,28,29,31)
定義日:2023-12-13
最終更新日:2024-12-06
公開日:2024-12-11
A1BDR
A1BDR
表記:N-{7-[(4-aminobutyl)amino]heptyl}-Nalpha-butanoyl-D-tyrosinamide
組成式:C24 H42 N4 O3
SMILES:Oc1ccc(CC(NC(=O)CCC)C(=O)NCCCCCCCNCCCCN)cc1
InChi:InChI=1S/C24H42N4O3/c1-2-10-23(30)28-22(19-20-11-13-21(29)14-12-20)24(31)27-18-8-5-3-4-7-16-26-17-9-6-15-25/h11-14,22,26,29H,2-10,15-19,25H2,1H3,(H,27,31)(H,28,30)/t22-/m1/s1
定義日:2024-10-15
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:N-{7-[(4-aminobutyl)amino]heptyl}-Nalpha-butanoyl-D-tyrosinamide
A1BEQ
A1BEQ
表記:2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3H)-one
組成式:C24 H26 N4 O3
SMILES:O=C(N1CCC(NC2=Nc3ccccc3C(=O)N2)CC1)C1(CC1)c1ccc(OC)cc1
InChi:InChI=1S/C24H26N4O3/c1-31-18-8-6-16(7-9-18)24(12-13-24)22(30)28-14-10-17(11-15-28)25-23-26-20-5-3-2-4-19(20)21(29)27-23/h2-9,17H,10-15H2,1H3,(H2,25,26,27,29)
定義日:2024-11-01
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3H)-one
A1L0Y
A1L0Y
表記:7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methyl-2-(2-phenyl-1H-imidazol-5-yl)furo[3,2-c]pyridin-4(5H)-one
組成式:C34 H30 F N3 O4
SMILES:CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)c4ccccc4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O
InChi:InChI=1S/C34H30FN3O4/c1-19-13-23(35)14-20(2)30(19)41-28-12-11-22(34(3,4)40)15-24(28)26-18-38(5)33(39)25-16-29(42-31(25)26)27-17-36-32(37-27)21-9-7-6-8-10-21/h6-18,40H,1-5H3,(H,36,37)
定義日:2024-04-19
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-2-(2-phenyl-1~{H}-imidazol-5-yl)furo[3,2-c]pyridin-4-one
A1LYQ
A1LYQ
表記:SAR247799
組成式:C21 H16 Cl N3 O5
SMILES:Cc1cc(cc(C)c1OCC(O)=O)c2oc3nc(Oc4cccc(Cl)c4)ncc3n2
InChi:InChI=1S/C21H16ClN3O5/c1-11-6-13(7-12(2)18(11)28-10-17(26)27)19-24-16-9-23-21(25-20(16)30-19)29-15-5-3-4-14(22)8-15/h3-9H,10H2,1-2H3,(H,26,27)
別名:2-[4-[5-(3-chloranylphenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethyl-phenoxy]ethanoic acid
定義日:2024-03-04
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:2-[4-[5-(3-chloranylphenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethyl-phenoxy]ethanoic acid
A1AWR
A1AWR
表記:1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one
組成式:C29 H34 Cl F4 N7 O2
SMILES:CN1CCCC1COc1nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc2c(n1)N1CCN(CC1C)C(=O)CC
InChi:InChI=1S/C29H34ClF4N7O2/c1-5-21(42)40-9-10-41(16(3)13-40)27-18-12-19(30)22(26-23(29(32,33)34)15(2)11-20(35)36-26)24(31)25(18)37-28(38-27)43-14-17-7-6-8-39(17)4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H2,35,36)/t16-,17-/m0/s1
別名:divarasib, bound form
定義日:2024-07-05
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one
A1ACB
A1ACB
表記:5-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
組成式:C13 H11 Cl N4 O S
SMILES:Clc1cnc(SC)nc1Nc1cc2CC(=O)Nc2cc1
InChi:InChI=1S/C13H11ClN4OS/c1-20-13-15-6-9(14)12(18-13)16-8-2-3-10-7(4-8)5-11(19)17-10/h2-4,6H,5H2,1H3,(H,17,19)(H,15,16,18)
定義日:2024-01-09
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:5-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
A1ACR
A1ACR
表記:5-[(2,5-dichloropyridin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
組成式:C13 H9 Cl2 N3 O
SMILES:Clc1cc(Nc2cc3CC(=O)Nc3cc2)c(Cl)cn1
InChi:InChI=1S/C13H9Cl2N3O/c14-9-6-16-12(15)5-11(9)17-8-1-2-10-7(3-8)4-13(19)18-10/h1-3,5-6H,4H2,(H,16,17)(H,18,19)
定義日:2024-01-16
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:5-[(2,5-dichloropyridin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
A1ACZ
A1ACZ
表記:8-chloroadenosine
組成式:C10 H12 Cl N5 O4
SMILES:Nc1ncnc2c1nc(Cl)n2C1OC(CO)C(O)C1O
InChi:InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
定義日:2024-01-17
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:8-chloroadenosine
A1ADA
A1ADA
表記:5-{[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
組成式:C14 H14 Cl N5 O
SMILES:CN(C)c1ncc(Cl)c(n1)Nc1cc2CC(=O)Nc2cc1
InChi:InChI=1S/C14H14ClN5O/c1-20(2)14-16-7-10(15)13(19-14)17-9-3-4-11-8(5-9)6-12(21)18-11/h3-5,7H,6H2,1-2H3,(H,18,21)(H,16,17,19)
定義日:2024-01-18
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:5-{[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
A1AEB
A1AEB
表記:(2R)-1-(azetidin-1-yl)-3-(2-methoxy-5-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
組成式:C19 H27 N5 O3
SMILES:OC(COc1cc(Nc2nc(C)cc(NC)n2)ccc1OC)CN1CCC1
InChi:InChI=1S/C19H27N5O3/c1-13-9-18(20-2)23-19(21-13)22-14-5-6-16(26-3)17(10-14)27-12-15(25)11-24-7-4-8-24/h5-6,9-10,15,25H,4,7-8,11-12H2,1-3H3,(H2,20,21,22,23)/t15-/m1/s1
定義日:2024-02-06
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:(2R)-1-(azetidin-1-yl)-3-(2-methoxy-5-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
U1C
U1C
表記:Dantrolene
組成式:C14 H10 N4 O5
SMILES:[O-][N+](=O)c1ccc(cc1)c1ccc(C=N/N2CC(=O)NC2=O)o1
InChi:InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7-
別名:1-[(Z)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione
定義日:2022-08-01
最終更新日:2024-12-06
公開日:2024-12-11
識別子（ID）:1-[(Z)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione
YA9
YA9
表記:4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
組成式:C32 H24 N6 O6 S2
SMILES:Nc1c(cc(c2ccccc12)[S](O)(=O)=O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](O)(=O)=O
InChi:InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35+,38-36+
定義日:2023-11-28
最終更新日:2024-12-03
公開日:2024-09-11
識別子（ID）:4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
TDR
TDR
表記:THYMINE
組成式:C5 H6 N2 O2
SMILES:O=C1C(=CNC(=O)N1)C
InChi:InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
定義日:1999-07-08
最終更新日:2024-12-02
識別子（ID）:5-methylpyrimidine-2,4(1H,3H)-dione
THM
THM
表記:THYMIDINE
組成式:C10 H14 N2 O5
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO
InChi:InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
別名:DEOXYTHYMIDINE
定義日:1999-07-08
最終更新日:2024-12-02
識別子（ID）:thymidine
A1D5Q
A1D5Q
表記:[(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (~{Z})-octadec-9-enoate
組成式:C43 H81 O13 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-/t35-,38-,39-,40-,41+,42+,43+/m1/s1
定義日:2024-01-30
最終更新日:2024-11-29
公開日:2024-12-04
識別子（ID）:[(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (~{Z})-octadec-9-enoate
A1EAG
A1EAG
表記:8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone
組成式:C16 H23 N3 O3 S
SMILES:O[CH]1CCN(C1)c2sc(cn2)C(=O)N3CCC4(CCOCC4)C3
InChi:InChI=1S/C16H23N3O3S/c20-12-1-5-18(10-12)15-17-9-13(23-15)14(21)19-6-2-16(11-19)3-7-22-8-4-16/h9,12,20H,1-8,10-11H2/t12-/m0/s1
定義日:2024-08-08
最終更新日:2024-11-29
公開日:2024-12-04
識別子（ID）:8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone
A1EAU
A1EAU
表記:~{N}2,~{N}6-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]naphthalene-2,6-dicarboxamide
組成式:C32 H46 N2 O16
SMILES:OC[CH]1O[CH](OCCOCCNC(=O)c2ccc3cc(ccc3c2)C(=O)NCCOCCO[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C32H46N2O16/c35-15-21-23(37)25(39)27(41)31(49-21)47-11-9-45-7-5-33-29(43)19-3-1-17-13-20(4-2-18(17)14-19)30(44)34-6-8-46-10-12-48-32-28(42)26(40)24(38)22(16-36)50-32/h1-4,13-14,21-28,31-32,35-42H,5-12,15-16H2,(H,33,43)(H,34,44)/t21-,22-,23-,24-,25+,26+,27+,28+,31+,32+/m1/s1
定義日:2024-08-19
最終更新日:2024-11-29
公開日:2024-12-04
識別子（ID）:~{N}2,~{N}6-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]naphthalene-2,6-dicarboxamide
A1EAV
A1EAV
表記:1,10-phenanthroline-2,9-dicarboxylic acid
組成式:C14 H8 N2 O4
SMILES:OC(=O)c1ccc2ccc3ccc(nc3c2n1)C(O)=O
InChi:InChI=1S/C14H8N2O4/c17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9/h1-6H,(H,17,18)(H,19,20)
定義日:2024-08-19
最終更新日:2024-11-29
公開日:2024-12-04
識別子（ID）:1,10-phenanthroline-2,9-dicarboxylic acid
A1EAW
A1EAW
表記:~{N}2,~{N}9-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]-1,10-phenanthroline-2,9-dicarboxamide
組成式:C34 H46 N4 O16
SMILES:OC[CH]1O[CH](OCCOCCNC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)NCCOCCO[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C34H46N4O16/c39-15-21-25(41)27(43)29(45)33(53-21)51-13-11-49-9-7-35-31(47)19-5-3-17-1-2-18-4-6-20(38-24(18)23(17)37-19)32(48)36-8-10-50-12-14-52-34-30(46)28(44)26(42)22(16-40)54-34/h1-6,21-22,25-30,33-34,39-46H,7-16H2,(H,35,47)(H,36,48)/t21-,22-,25-,26-,27+,28+,29+,30+,33+,34+/m1/s1
別名:1,6-DI-O-PHOSPHONO-D-MANNITOL
定義日:2024-08-19
最終更新日:2024-11-29
公開日:2024-12-04
識別子（ID）:~{N}2,~{N}9-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]-1,10-phenanthroline-2,9-dicarboxamide
A1IKY
A1IKY
表記:~{N}-[6-(oxidanylamino)-6-oxidanylidene-hexoxy]-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazolidine-2-carboxamide
組成式:C20 H26 N4 O4 S
SMILES:ONC(=O)CCCCCONC(=O)c1scc(n1)c2ccc(cc2)N3CCCC3
InChi:InChI=1S/C20H26N4O4S/c25-18(22-27)6-2-1-5-13-28-23-19(26)20-21-17(14-29-20)15-7-9-16(10-8-15)24-11-3-4-12-24/h7-10,14,27H,1-6,11-13H2,(H,22,25)(H,23,26)
定義日:2024-08-14
最終更新日:2024-11-29
公開日:2024-12-04
識別子（ID）:~{N}-[6-(oxidanylamino)-6-oxidanylidene-hexoxy]-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-2-carboxamide

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件を2025-07-09に公開中

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