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A1IID
A1IID
表記:4-mercaptophenyl-alanine
組成式:C9 H11 N O2 S
SMILES:N[CH](Cc1ccc(S)cc1)C(O)=O
InChi:InChI=1S/C9H11NO2S/c10-8(9(11)12)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5,10H2,(H,11,12)/t8-/m0/s1
別名:(2~{S})-2-azanyl-3-(4-sulfanylphenyl)propanoic acid
定義日:2024-07-17
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:(2~{S})-2-azanyl-3-(4-sulfanylphenyl)propanoic acid
A1IPL
A1IPL
表記:para-boronophenylalanine
組成式:C9 H13 B N O5
SMILES:N[CH](Cc1ccc(cc1)[B](O)(O)O)C(O)=O
InChi:InChI=1S/C9H13BNO5/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14,15)16/h1-4,8,14-16H,5,11H2,(H,12,13)/t8-/m0/s1
別名:[4-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]phenyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron
定義日:2024-09-24
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:[4-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]phenyl]-tris(oxidanyl)boron
A1IAZ
A1IAZ
表記:2-[5-(1,3-benzodioxol-5-yl)-2-~{tert}-butyl-1~{H}-imidazol-4-yl]-6-methyl-pyridine
組成式:C20 H21 N3 O2
SMILES:Cc1cccc(n1)c2nc([nH]c2c3ccc4OCOc4c3)C(C)(C)C
InChi:InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)
定義日:2024-05-09
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:2-[5-(1,3-benzodioxol-5-yl)-2-~{tert}-butyl-1~{H}-imidazol-4-yl]-6-methyl-pyridine
A1BEP
A1BEP
表記:(3R)-3-{1-methyl-6-[(piperidin-4-yl)amino]-1H-indazol-3-yl}piperidine-2,6-dione
組成式:C18 H23 N5 O2
SMILES:O=C1NC(=O)CCC1c1nn(C)c2cc(ccc21)NC1CCNCC1
InChi:InChI=1S/C18H23N5O2/c1-23-15-10-12(20-11-6-8-19-9-7-11)2-3-13(15)17(22-23)14-4-5-16(24)21-18(14)25/h2-3,10-11,14,19-20H,4-9H2,1H3,(H,21,24,25)/t14-/m1/s1
定義日:2024-10-31
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:(3R)-3-{1-methyl-6-[(piperidin-4-yl)amino]-1H-indazol-3-yl}piperidine-2,6-dione
A1LUV
A1LUV
表記:(5S)-5-HYDROXY-LYSINE
組成式:C6 H15 N2 O3
SMILES:N[CH](CC[CH](O)C[NH3+])C(O)=O
InChi:InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1
別名:[5-azanyl-2,6-bis(oxidanyl)-6-oxidanylidene-hexyl]azanium
定義日:2024-01-22
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:[5-azanyl-2,6-bis(oxidanyl)-6-oxidanylidene-hexyl]azanium
A1LVP
A1LVP
表記:1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-prop-2-enyl-3~{H}-1,4-benzodiazepine-2,5-dione
組成式:C21 H22 N2 O5
SMILES:CN1C(=O)CN(CC=C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
InChi:InChI=1S/C21H22N2O5/c1-4-10-23-11-17(26)22(3)14-9-8-13(12(2)18(14)21(23)28)20(27)19-15(24)6-5-7-16(19)25/h4,8-9,24H,1,5-7,10-11H2,2-3H3
定義日:2023-12-27
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-prop-2-enyl-3~{H}-1,4-benzodiazepine-2,5-dione
A1A0X
A1A0X
表記:4-amino-5-methylthiophene-3-carboxylic acid
組成式:C6 H7 N O2 S
SMILES:Cc1scc(C(O)=O)c1N
InChi:InChI=1S/C6H7NO2S/c1-3-5(7)4(2-10-3)6(8)9/h2H,7H2,1H3,(H,8,9)
定義日:2024-08-02
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:4-amino-5-methylthiophene-3-carboxylic acid
I7L
I7L
表記:2-naphthalen-2-ylethanoic acid
組成式:C12 H10 O2
SMILES:O=C(O)Cc1ccc2ccccc2c1
InChi:InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)
定義日:2022-02-17
最終更新日:2024-12-20
公開日:2022-06-29
識別子（ID）:(naphthalen-2-yl)acetic acid
TKU
TKU
表記:~{O}1-[(2~{R})-2-ethylhexyl] ~{O}2-[(2~{S})-2-ethylhexyl] benzene-1,2-dicarboxylate
組成式:C24 H38 O4
SMILES:CCCC[CH](CC)COC(=O)c1ccccc1C(=O)OC[CH](CC)CCCC
InChi:InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+
別名:Bis(2-ethylhexyl) phthalate
定義日:2023-04-26
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:~{O}1-[(2~{R})-2-ethylhexyl] ~{O}2-[(2~{S})-2-ethylhexyl] benzene-1,2-dicarboxylate
WB0
WB0
表記:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-(methylamino)-4-oxobutan-2-yl]-D-phenylalaninamide
組成式:C30 H30 Cl2 F N5 O3
SMILES:Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NC
InChi:InChI=1S/C30H30Cl2FN5O3/c1-36-28(39)16-24(12-18-6-10-23(33)11-7-18)37-30(41)27(14-20-8-9-22(31)15-25(20)32)38-29(40)26(35)13-19-4-2-3-5-21(19)17-34/h2-11,15,24,26-27H,12-14,16,35H2,1H3,(H,36,39)(H,37,41)(H,38,40)/t24-,26+,27+/m0/s1
定義日:2023-09-29
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-(methylamino)-4-oxobutan-2-yl]-D-phenylalaninamide
WB5
WB5
表記:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-D-phenylalaninamide
組成式:C30 H31 Cl2 N5 O3
SMILES:Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccccc1)CC(=O)NC
InChi:InChI=1S/C30H31Cl2N5O3/c1-35-28(38)17-24(13-19-7-3-2-4-8-19)36-30(40)27(15-21-11-12-23(31)16-25(21)32)37-29(39)26(34)14-20-9-5-6-10-22(20)18-33/h2-12,16,24,26-27H,13-15,17,34H2,1H3,(H,35,38)(H,36,40)(H,37,39)/t24-,26+,27+/m0/s1
定義日:2023-09-29
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-D-phenylalaninamide
WC0
WC0
表記:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
組成式:C33 H37 Cl2 F N6 O3
SMILES:Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCN(C)C
InChi:InChI=1S/C33H37Cl2FN6O3/c1-42(2)14-13-39-31(43)19-27(15-21-7-11-26(36)12-8-21)40-33(45)30(17-23-9-10-25(34)18-28(23)35)41-32(44)29(38)16-22-5-3-4-6-24(22)20-37/h3-12,18,27,29-30H,13-17,19,38H2,1-2H3,(H,39,43)(H,40,45)(H,41,44)/t27-,29+,30+/m0/s1
定義日:2023-09-29
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
WDK
WDK
表記:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
組成式:C34 H39 Cl2 F N6 O3
SMILES:Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCN(C)C
InChi:InChI=1S/C34H39Cl2FN6O3/c1-43(2)15-5-14-40-32(44)20-28(16-22-8-12-27(37)13-9-22)41-34(46)31(18-24-10-11-26(35)19-29(24)36)42-33(45)30(39)17-23-6-3-4-7-25(23)21-38/h3-4,6-13,19,28,30-31H,5,14-18,20,39H2,1-2H3,(H,40,44)(H,41,46)(H,42,45)/t28-,30+,31+/m0/s1
定義日:2023-10-02
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
XIE
XIE
表記:pyridine-3-carbaldehyde
組成式:C6 H5 N O
SMILES:O=Cc1cccnc1
InChi:InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
別名:NICOTINALDEHYDE
定義日:2022-11-22
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:pyridine-3-carbaldehyde
XIK
XIK
表記:3,4-dimethoxybenzaldehyde
組成式:C9 H10 O3
SMILES:COc1cc(ccc1OC)C=O
InChi:InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
定義日:2022-11-22
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:3,4-dimethoxybenzaldehyde
XKC
XKC
表記:(2R)-2-hydroxy-2-[2-(2-methoxy-5-methylpyridin-3-yl)ethyl]butanedioic acid
組成式:C13 H17 N O6
SMILES:COc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O
InChi:InChI=1S/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/m1/s1
定義日:2023-11-03
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:(2R)-2-hydroxy-2-[2-(2-methoxy-5-methylpyridin-3-yl)ethyl]butanedioic acid
XKH
XKH
表記:(2R,3S)-2,3-dimethylbutanedioic acid
組成式:C6 H10 O4
SMILES:OC(=O)C(C)C(C)C(=O)O
InChi:InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/t3-,4+
定義日:2023-11-03
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:(2R,3S)-2,3-dimethylbutanedioic acid
EJJ
EJJ
表記:N-CARBAMOYL-GLYCINE
組成式:C3 H6 N2 O3
SMILES:NC(=O)NCC(O)=O
InChi:InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)
別名:2-(aminocarbonylamino)ethanoic acid
定義日:2024-01-22
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:2-(aminocarbonylamino)ethanoic acid
8IF
8IF
表記:(Z,2R,4S)-1-(4-methoxy-5-methylidene-2-oxidanylidene-furan-3-yl)-2,4-dimethyl-dodec-6-ene-1,5-dione
組成式:C20 H28 O5
SMILES:CCCCCC=CC(=O)[CH](C)C[CH](C)C(=O)C1=C(OC)C(=C)OC1=O
InChi:InChI=1S/C20H28O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h10-11,13-14H,4,6-9,12H2,1-3,5H3/t13-,14+/m0/s1
定義日:2021-10-19
最終更新日:2024-12-19
公開日:2022-11-16
識別子（ID）:(~{Z},2~{R},4~{S})-1-(4-methoxy-5-methylidene-2-oxidanylidene-furan-3-yl)-2,4-dimethyl-dodec-6-ene-1,5-dione
QNG
QNG
表記:Lenacapavir
組成式:C39 H32 Cl F10 N7 O5 S2
SMILES:C(Cc1cc(F)cc(c1)F)(c2nc(ccc2c3ccc(c4c3n(CC(F)(F)F)nc4NS(C)(=O)=O)Cl)C#CC(S(C)(=O)=O)(C)C)NC(=O)Cn5c6c(c(n5)C(F)(F)F)C7C(C6(F)F)C7
InChi:InChI=1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1
別名:Sunlenca
定義日:2019-11-25
最終更新日:2024-12-18
公開日:2020-07-01
識別子（ID）:N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
WFP
WFP
表記:3,5-difluoro-L-phenylalanine
組成式:C9 H9 F2 N O2
SMILES:N[CH](Cc1cc(F)cc(F)c1)C(O)=O
InChi:InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
定義日:2009-12-13
最終更新日:2024-12-18
識別子（ID）:(2S)-2-azanyl-3-(3,5-difluorophenyl)propanoic acid
W5I
W5I
表記:L-Dopa methyl ester
組成式:C10 H13 N O4
SMILES:COC(=O)[CH](N)Cc1ccc(O)c(O)c1
InChi:InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m1/s1
別名:methyl (2R)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate
定義日:2023-04-28
最終更新日:2024-12-14
公開日:2023-08-30
識別子（ID）:methyl (2~{R})-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate
Y3B
Y3B
表記:[4-cyano-2-(2,2-dimethylpropanamido)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
組成式:C27 H29 N7 O4
SMILES:CC(C)(C)C(=O)Nc1cc(C#N)ccc1COC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
InChi:InChI=1S/C27H29N7O4/c1-27(2,3)25(36)29-22-8-16(10-28)4-5-18(22)15-38-26(37)34-13-19-11-33(12-20(19)14-34)24(35)17-6-7-21-23(9-17)31-32-30-21/h4-9,19-20H,11-15H2,1-3H3,(H,29,36)(H,30,31,32)
定義日:2023-06-09
最終更新日:2024-12-13
公開日:2024-12-18
識別子（ID）:[4-cyano-2-(2,2-dimethylpropanamido)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
Y3F
Y3F
表記:[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](4-methoxynaphthalen-2-yl)methanone
組成式:C27 H25 N5 O3
SMILES:COc1cc(cc2ccccc21)C(=O)N1CC2C(C1)C1CN(CC21)C(=O)c1cc2nn[NH]c2cc1
InChi:InChI=1S/C27H25N5O3/c1-35-25-10-17(8-15-4-2-3-5-18(15)25)27(34)32-13-21-19-11-31(12-20(19)22(21)14-32)26(33)16-6-7-23-24(9-16)29-30-28-23/h2-10,19-22H,11-14H2,1H3,(H,28,29,30)/t19-,20+,21+,22-
定義日:2023-06-09
最終更新日:2024-12-13
公開日:2024-12-18
識別子（ID）:[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](4-methoxynaphthalen-2-yl)methanone
ZIB
ZIB
表記:1-[(3aS,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-[4-(trifluoromethoxy)phenoxy]ethan-1-one
組成式:C22 H20 F3 N5 O4
SMILES:FC(F)(F)Oc1ccc(cc1)OCC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
InChi:InChI=1S/C22H20F3N5O4/c23-22(24,25)34-17-4-2-16(3-5-17)33-12-20(31)29-8-14-10-30(11-15(14)9-29)21(32)13-1-6-18-19(7-13)27-28-26-18/h1-7,14-15H,8-12H2,(H,26,27,28)/t14-,15-/m1/s1
定義日:2023-06-23
最終更新日:2024-12-13
公開日:2024-12-18
識別子（ID）:1-[(3aS,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-[4-(trifluoromethoxy)phenoxy]ethan-1-one

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件を2025-07-09に公開中

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