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WEO
WEO
表記:2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(pent-4-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide
組成式:C34 H34 Cl2 F N5 O3
SMILES:Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCC#C
InChi:InChI=1S/C34H34Cl2FN5O3/c1-2-3-6-15-40-32(43)20-28(16-22-9-13-27(37)14-10-22)41-34(45)31(18-24-11-12-26(35)19-29(24)36)42-33(44)30(39)17-23-7-4-5-8-25(23)21-38/h1,4-5,7-14,19,28,30-31H,3,6,15-18,20,39H2,(H,40,43)(H,41,45)(H,42,44)/t28-,30+,31+/m0/s1
定義日:2023-10-02
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(pent-4-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide
WEX
WEX
表記:2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(2-phenylethyl)amino]butan-2-yl}-D-phenylalaninamide
組成式:C37 H36 Cl2 F N5 O3
SMILES:Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCc1ccccc1
InChi:InChI=1S/C37H36Cl2FN5O3/c38-29-13-12-27(32(39)21-29)20-34(45-36(47)33(42)19-26-8-4-5-9-28(26)23-41)37(48)44-31(18-25-10-14-30(40)15-11-25)22-35(46)43-17-16-24-6-2-1-3-7-24/h1-15,21,31,33-34H,16-20,22,42H2,(H,43,46)(H,44,48)(H,45,47)/t31-,33+,34+/m0/s1
定義日:2023-10-02
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(2-phenylethyl)amino]butan-2-yl}-D-phenylalaninamide
WF2
WF2
表記:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[4-(pyrrolidin-1-yl)butyl]amino}butan-2-yl]-D-phenylalaninamide
組成式:C37 H43 Cl2 F N6 O3
SMILES:N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCCN1CCCC1
InChi:InChI=1S/C37H43Cl2FN6O3/c38-29-12-11-27(32(39)22-29)21-34(45-36(48)33(42)20-26-7-1-2-8-28(26)24-41)37(49)44-31(19-25-9-13-30(40)14-10-25)23-35(47)43-15-3-4-16-46-17-5-6-18-46/h1-2,7-14,22,31,33-34H,3-6,15-21,23,42H2,(H,43,47)(H,44,49)(H,45,48)/t31-,33+,34+/m0/s1
定義日:2023-10-02
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[4-(pyrrolidin-1-yl)butyl]amino}butan-2-yl]-D-phenylalaninamide
LH6
LH6
表記:(2~{S})-2-(methylamino)-3-[4-[(1~{E})-3-methylbuta-1,3-dienyl]-1~{H}-indol-3-yl]propanoic acid
組成式:C17 H20 N2 O2
SMILES:CN[CH](Cc1c[nH]c2cccc(C=CC(C)=C)c12)C(O)=O
InChi:InChI=1S/C17H20N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-8,10,15,18-19H,1,9H2,2-3H3,(H,20,21)/b8-7+/t15-/m0/s1
定義日:2022-11-20
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:(2~{S})-2-(methylamino)-3-[4-[(1~{E})-3-methylbuta-1,3-dienyl]-1~{H}-indol-3-yl]propanoic acid
A1L2B
A1L2B
表記:[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl (2R,3R)-3-oxidanyl-2-tetradecyl-octadecanoate
組成式:C38 H74 O8
SMILES:CCCCCCCCCCCCCCC[CH](O)[CH](CCCCCCCCCCCCCC)C(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C38H74O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(39)31(28-26-24-22-20-18-16-14-12-10-8-6-4-2)37(43)45-30-33-34(40)35(41)36(42)38(44)46-33/h31-36,38-42,44H,3-30H2,1-2H3/t31-,32-,33-,34-,35+,36-,38+/m1/s1
定義日:2024-06-06
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl (2~{R},3~{R})-3-oxidanyl-2-tetradecyl-octadecanoate
A1L3E
A1L3E
表記:4-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-~{N}-(2-methoxyphenyl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide
組成式:C26 H27 Br N2 O5
SMILES:CCOc1cc(cc(Br)c1O)[CH]2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccc4OC
InChi:InChI=1S/C26H27BrN2O5/c1-4-34-21-13-15(12-16(27)25(21)31)23-22(14(2)28-18-9-7-10-19(30)24(18)23)26(32)29-17-8-5-6-11-20(17)33-3/h5-6,8,11-13,23,28,31H,4,7,9-10H2,1-3H3,(H,29,32)
定義日:2024-08-02
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:4-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-~{N}-(2-methoxyphenyl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide
A1LWA
A1LWA
表記:(3~{R},4~{S},5~{R})-4-[2,4-bis(chloranyl)-3-phenylmethoxy-phenyl]carbonyl-1-ethyl-5-methyl-3-oxidanyl-pyrrolidin-2-one
組成式:C21 H21 Cl2 N O4
SMILES:CCN1[CH](C)[CH]([CH](O)C1=O)C(=O)c2ccc(Cl)c(OCc3ccccc3)c2Cl
InChi:InChI=1S/C21H21Cl2NO4/c1-3-24-12(2)16(19(26)21(24)27)18(25)14-9-10-15(22)20(17(14)23)28-11-13-7-5-4-6-8-13/h4-10,12,16,19,26H,3,11H2,1-2H3/t12-,16-,19-/m1/s1
定義日:2024-01-12
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:(3~{R},4~{S},5~{R})-4-[2,4-bis(chloranyl)-3-phenylmethoxy-phenyl]carbonyl-1-ethyl-5-methyl-3-oxidanyl-pyrrolidin-2-one
A1LWZ
A1LWZ
表記:~{N}-[2-azanyl-3-fluoranyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-cyclopentyl-propanamide
組成式:C22 H25 F4 N3 O
SMILES:Nc1c(F)c(NCc2ccc(cc2)C(F)(F)F)ccc1NC(=O)CCC3CCCC3
InChi:InChI=1S/C22H25F4N3O/c23-20-17(28-13-15-5-8-16(9-6-15)22(24,25)26)10-11-18(21(20)27)29-19(30)12-7-14-3-1-2-4-14/h5-6,8-11,14,28H,1-4,7,12-13,27H2,(H,29,30)
定義日:2024-01-24
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:~{N}-[2-azanyl-3-fluoranyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-cyclopentyl-propanamide
A1A6E
A1A6E
表記:3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
組成式:C19 H20 F3 N5 O
SMILES:FC(F)(F)c1ccc(cn1)C(N)c1c2C(=CN(CC)C(=O)c2nn1C)C1CC1
InChi:InChI=1S/C19H20F3N5O/c1-3-27-9-12(10-4-5-10)14-16(18(27)28)25-26(2)17(14)15(23)11-6-7-13(24-8-11)19(20,21)22/h6-10,15H,3-5,23H2,1-2H3/t15-/m1/s1
定義日:2024-09-12
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
A1AFA
A1AFA
表記:N-(2,4-dichlorobenzoyl)-L-phenylalanine
組成式:C16 H13 Cl2 N O3
SMILES:O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1Cl
InChi:InChI=1S/C16H13Cl2NO3/c17-11-6-7-12(13(18)9-11)15(20)19-14(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,19,20)(H,21,22)/t14-/m0/s1
定義日:2024-02-22
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:N-(2,4-dichlorobenzoyl)-L-phenylalanine
A1AFR
A1AFR
表記:1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]propan-1-one
組成式:C22 H24 N6 O3
SMILES:CCC(=O)N1CCC(C1)n1nc(C#Cc2cc(OC)cc(OC)c2)c2c(N)ncnc21
InChi:InChI=1S/C22H24N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h9-11,13,15H,4,7-8,12H2,1-3H3,(H2,23,24,25)/t15-/m0/s1
定義日:2024-02-23
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]propan-1-one
A1BJA
A1BJA
表記:[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl][5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone
組成式:C19 H18 Cl2 N4 O3
SMILES:OCCOc1cnc(nc1)C(=O)N1CCc2[NH]c3c(Cl)c(Cl)ccc3c2C1C
InChi:InChI=1S/C19H18Cl2N4O3/c1-10-15-12-2-3-13(20)16(21)17(12)24-14(15)4-5-25(10)19(27)18-22-8-11(9-23-18)28-7-6-26/h2-3,8-10,24,26H,4-7H2,1H3/t10-/m0/s1
定義日:2024-12-06
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl][5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone
A1BJD
A1BJD
表記:3-{[(2S)-1-{[(5P)-3-chloro-5-(1H-imidazol-2-yl)phenyl]amino}-1-oxopropan-2-yl](methyl)carbamoyl}pyridine-2-carboxylic acid
組成式:C20 H18 Cl N5 O4
SMILES:O=C(O)c1ncccc1C(=O)N(C)C(C)C(=O)Nc1cc(Cl)cc(c1)c1ncc[NH]1
InChi:InChI=1S/C20H18ClN5O4/c1-11(26(2)19(28)15-4-3-5-22-16(15)20(29)30)18(27)25-14-9-12(8-13(21)10-14)17-23-6-7-24-17/h3-11H,1-2H3,(H,23,24)(H,25,27)(H,29,30)/t11-/m0/s1
定義日:2024-12-06
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:3-{[(2S)-1-{[(5P)-3-chloro-5-(1H-imidazol-2-yl)phenyl]amino}-1-oxopropan-2-yl](methyl)carbamoyl}pyridine-2-carboxylic acid
A1BLA
A1BLA
表記:(5P)-N,N-dimethyl-5-(naphthalen-1-yl)-6-(pyridin-4-yl)pyrazin-2-amine
組成式:C21 H18 N4
SMILES:CN(C)c1cnc(c2cccc3ccccc23)c(n1)c1ccncc1
InChi:InChI=1S/C21H18N4/c1-25(2)19-14-23-21(20(24-19)16-10-12-22-13-11-16)18-9-5-7-15-6-3-4-8-17(15)18/h3-14H,1-2H3
定義日:2024-12-13
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:(5P)-N,N-dimethyl-5-(naphthalen-1-yl)-6-(pyridin-4-yl)pyrazin-2-amine
ACE
ACE
表記:ACETYL GROUP
組成式:C2 H4 O
SMILES:O=CC
InChi:InChI=1S/C2H4O/c1-2-3/h2H,1H3
定義日:1999-07-08
最終更新日:2024-12-23
識別子（ID）:acetaldehyde
A1D6P
A1D6P
表記:1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one
組成式:C19 H17 Cl N6 O2
SMILES:CN1N=NN(C1=O)c2cccc(C)c2COc3ccn(n3)c4ccc(Cl)cc4
InChi:InChI=1S/C19H17ClN6O2/c1-13-4-3-5-17(26-19(27)24(2)22-23-26)16(13)12-28-18-10-11-25(21-18)15-8-6-14(20)7-9-15/h3-11H,12H2,1-2H3
別名:Metyltetraprole
定義日:2024-03-08
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one
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
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
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
TIK
TIK
表記:dimethyl benzene-1,2-dicarboxylate
組成式:C10 H10 O4
SMILES:COC(=O)c1ccccc1C(=O)OC
InChi:InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
別名:Dimethyl phthalate
定義日:2023-04-22
最終更新日:2024-12-20
公開日:2024-12-25
識別子（ID）:dimethyl benzene-1,2-dicarboxylate

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件を2025-10-22に公開中

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