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A1IMB
A1IMB
表記:(3E,15S)-17-(cis-4-aminocyclohexyl)-7-chloro-10,15,20-trihydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,17-triazatetracyclo[17.3.1.04,12.06,11]tricosa-1(22),3,6(11),7,9,19(23),20-heptaen-18-one
組成式:C24 H27 Cl N4 O6 S2
SMILES:N[CH]1CC[CH](CC1)N2C[CH](O)CCN3C(=N[S](=O)(=O)c4ccc(O)c(c4)C2=O)Sc5c(Cl)ccc(O)c35
InChi:InChI=1S/C24H27ClN4O6S2/c25-18-6-8-20(32)21-22(18)36-24-27-37(34,35)16-5-7-19(31)17(11-16)23(33)29(12-15(30)9-10-28(21)24)14-3-1-13(26)2-4-14/h5-8,11,13-15,30-32H,1-4,9-10,12,26H2/b27-24-/t13-,14+,15-/m0/s1
定義日:2024-08-20
最終更新日:2025-04-11
公開日:2025-04-16
A1IRQ
A1IRQ
表記:(2~{S},5~{R})-5-(3-hydroxyphenyl)-1-[2-[[(2~{S})-3-(4-hydroxyphenyl)-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
組成式:C22 H24 N2 O6 S
SMILES:OC(=O)[CH]1CC[CH](N1C(=O)CNC(=O)[CH](S)Cc2ccc(O)cc2)c3cccc(O)c3
InChi:InChI=1S/C22H24N2O6S/c25-15-6-4-13(5-7-15)10-19(31)21(28)23-12-20(27)24-17(8-9-18(24)22(29)30)14-2-1-3-16(26)11-14/h1-7,11,17-19,25-26,31H,8-10,12H2,(H,23,28)(H,29,30)/t17-,18+,19+/m1/s1
定義日:2024-10-09
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:(2~{S},5~{R})-5-(3-hydroxyphenyl)-1-[2-[[(2~{S})-3-(4-hydroxyphenyl)-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
A1IRR
A1IRR
表記:(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
組成式:C23 H26 N2 O4 S
SMILES:Cc1ccc(cc1)[CH]2CC[CH](N2C(=O)CNC(=O)[CH](S)Cc3ccccc3)C(O)=O
InChi:InChI=1S/C23H26N2O4S/c1-15-7-9-17(10-8-15)18-11-12-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-5-3-2-4-6-16/h2-10,18-20,30H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,19+,20+/m1/s1
定義日:2024-10-09
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
A1IRS
A1IRS
表記:(2~{S})-2-[[(2~{S})-6-azanyl-2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
組成式:C26 H32 N4 O4 S
SMILES:NCCCC[CH](NC(=O)[CH](S)Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
InChi:InChI=1S/C26H32N4O4S/c27-13-7-6-12-21(29-25(32)23(35)14-17-8-2-1-3-9-17)24(31)30-22(26(33)34)15-18-16-28-20-11-5-4-10-19(18)20/h1-5,8-11,16,21-23,28,35H,6-7,12-15,27H2,(H,29,32)(H,30,31)(H,33,34)/t21-,22-,23-/m0/s1
定義日:2024-10-09
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:(2~{S})-2-[[(2~{S})-6-azanyl-2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
A1JAQ
A1JAQ
表記:1-amino-1,6-dideoxy-beta-L-galacto-hexopyranose
組成式:C6 H13 N O4
SMILES:C[CH]1O[CH](N)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C6H13NO4/c1-2-3(8)4(9)5(10)6(7)11-2/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5-,6-/m0/s1
別名:1-amino-1-deoxy-b-L-fucopyranoside
定義日:2025-04-09
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-azanyl-6-methyl-oxane-3,4,5-triol
YGK
YGK
表記:Monoepoxidized farnesyl acetate
組成式:C17 H28 O3
SMILES:CC(=O)OCC=C(C)CCC=C(C)CC[CH]1OC1(C)C
InChi:InChI=1S/C17H28O3/c1-13(9-10-16-17(4,5)20-16)7-6-8-14(2)11-12-19-15(3)18/h7,11,16H,6,8-10,12H2,1-5H3/b13-7+,14-11+/t16-/m1/s1
別名:[(2~{E},6~{E})-9-[(2~{R})-3,3-dimethyloxiran-2-yl]-3,7-dimethyl-nona-2,6-dienyl] ethanoate
定義日:2023-12-04
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:[(2~{E},6~{E})-9-[(2~{R})-3,3-dimethyloxiran-2-yl]-3,7-dimethyl-nona-2,6-dienyl] ethanoate
A1ALF
A1ALF
表記:N-[(2R)-1-({(2S)-1-amino-3-[(2S,3R)-2-hydroxypyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-ethoxy[1,1'-biphenyl]-4-carboxamide
組成式:C28 H40 N4 O4
SMILES:OC1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1)c1ccc(OCC)cc1)CN
InChi:InChI=1S/C28H40N4O4/c1-4-36-24-11-9-20(10-12-24)19-5-7-21(8-6-19)27(34)32-25(15-18(2)3)28(35)31-23(17-29)16-22-13-14-30-26(22)33/h5-12,18,22-23,25-26,30,33H,4,13-17,29H2,1-3H3,(H,31,35)(H,32,34)
定義日:2024-04-08
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:N-[(2R)-1-({(2S)-1-amino-3-[(2S,3R)-2-hydroxypyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-ethoxy[1,1'-biphenyl]-4-carboxamide
A1ALU
A1ALU
表記:3-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide
組成式:C27 H33 F N4 O4
SMILES:COc1ccc(cc1)c1ccc(c(F)c1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
InChi:InChI=1S/C27H33FN4O4/c1-16(2)12-24(27(35)31-20(15-29)13-19-10-11-30-25(19)33)32-26(34)22-9-6-18(14-23(22)28)17-4-7-21(36-3)8-5-17/h4-9,14-16,19-20,24,29H,10-13H2,1-3H3,(H,30,33)(H,31,35)(H,32,34)/b29-15+/t19-,20?,24-/m0/s1
定義日:2024-04-10
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:3-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide
A1ALV
A1ALV
表記:N~2~-[(4M)-2-fluoro-4-(1-methyl-1H-indazol-5-yl)benzene-1-carbonyl]-N-{(1E,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
組成式:C28 H33 F N6 O3
SMILES:O=C1NCCC1CC(C=N)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1F)c1cc2cnn(C)c2cc1
InChi:InChI=1S/C28H33FN6O3/c1-16(2)10-24(28(38)33-21(14-30)12-19-8-9-31-26(19)36)34-27(37)22-6-4-18(13-23(22)29)17-5-7-25-20(11-17)15-32-35(25)3/h4-7,11,13-16,19,21,24,30H,8-10,12H2,1-3H3,(H,31,36)(H,33,38)(H,34,37)
定義日:2024-04-10
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:N~2~-[(4M)-2-fluoro-4-(1-methyl-1H-indazol-5-yl)benzene-1-carbonyl]-N-{(1E,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
A1ALX
A1ALX
表記:3-chloro-N-[(2R)-1-({(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide
組成式:C27 H33 Cl N4 O4
SMILES:COc1ccc(cc1)c1ccc(c(Cl)c1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
InChi:InChI=1S/C27H33ClN4O4/c1-16(2)12-24(27(35)31-20(15-29)13-19-10-11-30-25(19)33)32-26(34)22-9-6-18(14-23(22)28)17-4-7-21(36-3)8-5-17/h4-9,14-16,19-20,24,29H,10-13H2,1-3H3,(H,30,33)(H,31,35)(H,32,34)/b29-15+/t19-,20+,24-/m1/s1
定義日:2024-04-10
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:3-chloro-N-[(2R)-1-({(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide
A1H7Q
A1H7Q
表記:1-[(2R)-2-phenylpyrrolidin-1-yl]propan-1-one
組成式:C13 H17 N O
SMILES:CCC(=O)N1CCC[CH]1c2ccccc2
InChi:InChI=1S/C13H17NO/c1-2-13(15)14-10-6-9-12(14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-/m1/s1
定義日:2024-04-04
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:1-[(2~{R})-2-phenylpyrrolidin-1-yl]propan-1-one
A1IAE
A1IAE
表記:(4-chlorophenyl)-[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]methanone
組成式:C21 H13 Cl O3 S
SMILES:Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(Cl)cc4
InChi:InChI=1S/C21H13ClO3S/c22-14-5-1-12(2-6-14)20(25)19-17-10-9-16(24)11-18(17)26-21(19)13-3-7-15(23)8-4-13/h1-11,23-24H
別名:(4-Chlorophenyl)[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]methanone
定義日:2024-05-07
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:(4-chlorophenyl)-[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]methanone
A1IAF
A1IAF
表記:[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-morpholin-4-ylethylamino)phenyl]methanone
組成式:C27 H26 N2 O4 S
SMILES:Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4NCCN5CCOCC5
InChi:InChI=1S/C27H26N2O4S/c30-19-7-5-18(6-8-19)27-25(22-10-9-20(31)17-24(22)34-27)26(32)21-3-1-2-4-23(21)28-11-12-29-13-15-33-16-14-29/h1-10,17,28,30-31H,11-16H2
別名:[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]{2-[(2-morpholinoethyl)amino]phenyl}methanone
定義日:2024-05-07
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-morpholin-4-ylethylamino)phenyl]methanone
A1L1O
A1L1O
表記:1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-1-one
組成式:C19 H18 F3 N O
SMILES:CCC(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F
InChi:InChI=1S/C19H18F3NO/c1-2-18(24)23-10-9-14-3-4-15(11-16(14)12-23)13-5-7-17(8-6-13)19(20,21)22/h3-8,11H,2,9-10,12H2,1H3
定義日:2024-05-08
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-1-one
A1L8X
A1L8X
表記:3-methoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one
組成式:C17 H14 O7
SMILES:COc1ccc(cc1O)C2=C(OC)C(=O)c3c(O)cc(O)cc3O2
InChi:InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
定義日:2025-04-02
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:3-methoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one
A1ASQ
A1ASQ
表記:N-[2-(2-chloroethyl)phenyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
組成式:C19 H16 Cl F3 N4 O
SMILES:ClCCc1ccccc1NC(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F
InChi:InChI=1S/C19H16ClF3N4O/c20-8-7-13-3-1-2-4-15(13)25-18(28)26-16-11-14(19(21,22)23)5-6-17(16)27-10-9-24-12-27/h1-6,9-12H,7-8H2,(H2,25,26,28)
定義日:2024-05-20
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:N-[2-(2-chloroethyl)phenyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
A1ASR
A1ASR
表記:N-(2-chlorophenyl)-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
組成式:C17 H12 Cl F3 N4 O
SMILES:Clc1ccccc1NC(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F
InChi:InChI=1S/C17H12ClF3N4O/c18-12-3-1-2-4-13(12)23-16(26)24-14-9-11(17(19,20)21)5-6-15(14)25-8-7-22-10-25/h1-10H,(H2,23,24,26)
定義日:2024-05-20
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:N-(2-chlorophenyl)-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
A1ASU
A1ASU
表記:5-(4-methoxyphenyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,3-triazole
組成式:C19 H16 N4 O S
SMILES:Cc1nc(cs1)c1ccc(cc1)n1nncc1c1ccc(OC)cc1
InChi:InChI=1S/C19H16N4OS/c1-13-21-18(12-25-13)14-3-7-16(8-4-14)23-19(11-20-22-23)15-5-9-17(24-2)10-6-15/h3-12H,1-2H3
定義日:2024-05-20
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:5-(4-methoxyphenyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,3-triazole
A1ASV
A1ASV
表記:N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
組成式:C15 H16 F3 N3 O
SMILES:CC(C)(C)C(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F
InChi:InChI=1S/C15H16F3N3O/c1-14(2,3)13(22)20-11-8-10(15(16,17)18)4-5-12(11)21-7-6-19-9-21/h4-9H,1-3H3,(H,20,22)
定義日:2024-05-20
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
A1AZQ
A1AZQ
表記:N-(2-phenylethyl)glycine
組成式:C10 H13 N O2
SMILES:O=C(O)CNCCc1ccccc1
InChi:InChI=1S/C10H13NO2/c12-10(13)8-11-7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13)
定義日:2024-07-24
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:N-(2-phenylethyl)glycine
A1A1Y
A1A1Y
表記:(2S)-N-[2-(2-amino-1H-1,3-benzimidazol-5-yl)ethyl]-1-[(2R,4S)-4-phenylpiperidine-2-carbonyl]azetidine-2-carboxamide
組成式:C25 H30 N6 O2
SMILES:O=C(NCCc1ccc2[NH]c(N)nc2c1)C1CCN1C(=O)C1CC(CCN1)c1ccccc1
InChi:InChI=1S/C25H30N6O2/c26-25-29-19-7-6-16(14-20(19)30-25)8-11-28-23(32)22-10-13-31(22)24(33)21-15-18(9-12-27-21)17-4-2-1-3-5-17/h1-7,14,18,21-22,27H,8-13,15H2,(H,28,32)(H3,26,29,30)/t18-,21+,22-/m0/s1
定義日:2024-08-13
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:(2S)-N-[2-(2-amino-1H-1,3-benzimidazol-5-yl)ethyl]-1-[(2R,4S)-4-phenylpiperidine-2-carbonyl]azetidine-2-carboxamide
A1A1Z
A1A1Z
表記:N-{[4-(2-amino-1H-imidazol-4-yl)phenyl]methyl}-2-[4-(benzenesulfonamido)phenyl]acetamide
組成式:C24 H23 N5 O3 S
SMILES:Nc1nc(c[NH]1)c1ccc(CNC(=O)Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
InChi:InChI=1S/C24H23N5O3S/c25-24-27-16-22(28-24)19-10-6-18(7-11-19)15-26-23(30)14-17-8-12-20(13-9-17)29-33(31,32)21-4-2-1-3-5-21/h1-13,16,29H,14-15H2,(H,26,30)(H3,25,27,28)
定義日:2024-08-13
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:N-{[4-(2-amino-1H-imidazol-4-yl)phenyl]methyl}-2-[4-(benzenesulfonamido)phenyl]acetamide
A1A5S
A1A5S
表記:1-[(3S)-4-chloro-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
組成式:C16 H21 Cl N2 O3
SMILES:O=C(O)C(N)Cc1cn(c2ccccc21)C(C)(C)C(O)CCl
InChi:InChI=1S/C16H21ClN2O3/c1-16(2,14(20)8-17)19-9-10(7-12(18)15(21)22)11-5-3-4-6-13(11)19/h3-6,9,12,14,20H,7-8,18H2,1-2H3,(H,21,22)/t12-,14+/m0/s1
定義日:2024-09-10
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:1-[(3S)-4-chloro-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
TJQ
TJQ
表記:ethyl 5-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]-2,4-dimethyl-1~{H}-pyrrole-3-carboxylate
組成式:C20 H24 N2 O5
SMILES:CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(CC)Cc2ccc3OCOc3c2
InChi:InChI=1S/C20H24N2O5/c1-5-22(10-14-7-8-15-16(9-14)27-11-26-15)19(23)18-12(3)17(13(4)21-18)20(24)25-6-2/h7-9,21H,5-6,10-11H2,1-4H3
定義日:2023-01-06
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:ethyl 5-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]-2,4-dimethyl-1~{H}-pyrrole-3-carboxylate
KBC
KBC
表記:[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
組成式:C10 H15 N2 O9 P
SMILES:CO[C]1(CO[P](O)(O)=O)O[CH](C[CH]1O)N2C=CC(=O)NC2=O
InChi:InChI=1S/C10H15N2O9P/c1-19-10(5-20-22(16,17)18)6(13)4-8(21-10)12-3-2-7(14)11-9(12)15/h2-3,6,8,13H,4-5H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,8+,10+/m0/s1
定義日:2022-09-14
最終更新日:2025-04-11
公開日:2025-04-16
識別子（ID）:[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

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件を2025-07-09に公開中

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