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OG0
OG0
表記:7-cyclopentyl-N,N-dimethyl-2-[4-(methylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
組成式:C22 H26 N6 O2
SMILES:CNC(=O)c1ccc(cc1)Nc1ncc2cc(C(=O)N(C)C)n(c2n1)C1CCCC1
InChi:InChI=1S/C22H26N6O2/c1-23-20(29)14-8-10-16(11-9-14)25-22-24-13-15-12-18(21(30)27(2)3)28(19(15)26-22)17-6-4-5-7-17/h8-13,17H,4-7H2,1-3H3,(H,23,29)(H,24,25,26)
定義日:2022-04-29
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:7-cyclopentyl-N,N-dimethyl-2-[4-(methylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OGR
OGR
表記:7-cyclopentyl-N,N-dimethyl-2-{[5-(methylcarbamoyl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
組成式:C21 H25 N7 O2
SMILES:CNC(=O)c1ccc(nc1)Nc1ncc2cc(C(=O)N(C)C)n(c2n1)C1CCCC1
InChi:InChI=1S/C21H25N7O2/c1-22-19(29)13-8-9-17(23-11-13)25-21-24-12-14-10-16(20(30)27(2)3)28(18(14)26-21)15-6-4-5-7-15/h8-12,15H,4-7H2,1-3H3,(H,22,29)(H,23,24,25,26)
定義日:2022-04-29
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:7-cyclopentyl-N,N-dimethyl-2-{[5-(methylcarbamoyl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
85W
85W
表記:5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1H-pyrimidin-6-one
組成式:C14 H10 N2 O5
SMILES:Oc1cc(O)c2c(O)cc(cc2c1)C3=NC=C(O)C(=O)N3
InChi:InChI=1S/C14H10N2O5/c17-8-2-6-1-7(3-9(18)12(6)10(19)4-8)13-15-5-11(20)14(21)16-13/h1-5,17-20H,(H,15,16,21)
別名:5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1~{H}-pyrimidin-6-one
定義日:2023-07-10
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1~{H}-pyrimidin-6-one
LRX
LRX
表記:squarunkin A
組成式:C25 H32 F3 N5 O4
SMILES:CCOC(=O)N1CCC(CC1)NC2=C(NCCN3CCN(CC3)c4cccc(c4)C(F)(F)F)C(=O)C2=O
InChi:InChI=1S/C25H32F3N5O4/c1-2-37-24(36)33-9-6-18(7-10-33)30-21-20(22(34)23(21)35)29-8-11-31-12-14-32(15-13-31)19-5-3-4-17(16-19)25(26,27)28/h3-5,16,18,29-30H,2,6-15H2,1H3
別名:ethyl 4-[[3,4-bis(oxidanylidene)-2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]cyclobuten-1-yl]amino]piperidine-1-carboxylate
定義日:2022-07-11
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:ethyl 4-[[3,4-bis(oxidanylidene)-2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]cyclobuten-1-yl]amino]piperidine-1-carboxylate
VP4
VP4
表記:N-[4-chloro-3-(dimethylamino)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide
組成式:C21 H23 Cl N4 O2
SMILES:CN(c1cc(ccc1Cl)NC(=O)C(C)Nc2ccc3c(c2)cc(cn3)CO)C
InChi:InChI=1S/C21H23ClN4O2/c1-13(21(28)25-17-4-6-18(22)20(10-17)26(2)3)24-16-5-7-19-15(9-16)8-14(12-27)11-23-19/h4-11,13,24,27H,12H2,1-3H3,(H,25,28)/t13-/m0/s1
定義日:2020-08-31
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:N-[4-chloro-3-(dimethylamino)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide
W2N
W2N
表記:(1~{S})-1-[4-(2-fluorophenyl)phenyl]ethanol
組成式:C14 H13 F O
SMILES:C[CH](O)c1ccc(cc1)c2ccccc2F
InChi:InChI=1S/C14H13FO/c1-10(16)11-6-8-12(9-7-11)13-4-2-3-5-14(13)15/h2-10,16H,1H3/t10-/m0/s1
定義日:2023-09-25
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:(1~{S})-1-[4-(2-fluorophenyl)phenyl]ethanol
W4B
W4B
表記:(1~{R})-1-[4-(2-fluorophenyl)phenyl]ethanol
組成式:C14 H13 F O
SMILES:C[CH](O)c1ccc(cc1)c2ccccc2F
InChi:InChI=1S/C14H13FO/c1-10(16)11-6-8-12(9-7-11)13-4-2-3-5-14(13)15/h2-10,16H,1H3/t10-/m1/s1
定義日:2023-09-25
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:(1~{R})-1-[4-(2-fluorophenyl)phenyl]ethanol
W4K
W4K
表記:(2~{R})-2-[(1~{S})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol
組成式:C20 H26 F N O3
SMILES:CC[CH](O[CH](C)CO)c1ccc(cc1NCCO)c2ccccc2F
InChi:InChI=1S/C20H26FNO3/c1-3-20(25-14(2)13-24)17-9-8-15(12-19(17)22-10-11-23)16-6-4-5-7-18(16)21/h4-9,12,14,20,22-24H,3,10-11,13H2,1-2H3/t14-,20+/m1/s1
定義日:2023-09-25
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:(2~{R})-2-[(1~{S})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol
W4U
W4U
表記:1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
組成式:C12 H13 Cl O2
SMILES:OC(=O)C1(CCCC1)c2ccc(Cl)cc2
InChi:InChI=1S/C12H13ClO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
定義日:2023-09-25
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
W5K
W5K
表記:(2~{R})-2-[(1~{R})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol
組成式:C20 H26 F N O3
SMILES:CC[CH](O[CH](C)CO)c1ccc(cc1NCCO)c2ccccc2F
InChi:InChI=1S/C20H26FNO3/c1-3-20(25-14(2)13-24)17-9-8-15(12-19(17)22-10-11-23)16-6-4-5-7-18(16)21/h4-9,12,14,20,22-24H,3,10-11,13H2,1-2H3/t14-,20-/m1/s1
定義日:2023-09-25
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:(2~{R})-2-[(1~{R})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol
WD6
WD6
表記:2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide
組成式:C32 H30 Cl2 F N5 O3
SMILES:Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCC#C
InChi:InChI=1S/C32H30Cl2FN5O3/c1-2-13-38-30(41)18-26(14-20-7-11-25(35)12-8-20)39-32(43)29(16-22-9-10-24(33)17-27(22)34)40-31(42)28(37)15-21-5-3-4-6-23(21)19-36/h1,3-12,17,26,28-29H,13-16,18,37H2,(H,38,41)(H,39,43)(H,40,42)/t26-,28+,29+/m0/s1
定義日:2023-10-02
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide
WDF
WDF
表記:2,4-dichloro-Nalpha-[(2R)-2-chloro-3-(2-cyanophenyl)propanoyl]-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
組成式:C35 H39 Cl3 F N5 O3
SMILES:Clc1cc(Cl)ccc1CC(NC(=O)C(Cl)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCCN(C)C
InChi:InChI=1S/C35H39Cl3FN5O3/c1-44(2)16-6-5-15-41-33(45)21-29(17-23-9-13-28(39)14-10-23)42-35(47)32(19-25-11-12-27(36)20-30(25)37)43-34(46)31(38)18-24-7-3-4-8-26(24)22-40/h3-4,7-14,20,29,31-32H,5-6,15-19,21H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)/t29-,31+,32+/m0/s1
定義日:2023-10-02
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:2,4-dichloro-Nalpha-[(2R)-2-chloro-3-(2-cyanophenyl)propanoyl]-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
WHE
WHE
表記:(4P)-4-{6-[(azetidin-1-yl)methyl]-5-(2-chloro-6-fluoroanilino)-1H-indazol-1-yl}-N-methylthiophene-2-carboxamide
組成式:C23 H21 Cl F N5 O S
SMILES:Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC)c2cc1CN1CCC1
InChi:InChI=1S/C23H21ClFN5OS/c1-26-23(31)21-10-16(13-32-21)30-20-9-15(12-29-6-3-7-29)19(8-14(20)11-27-30)28-22-17(24)4-2-5-18(22)25/h2,4-5,8-11,13,28H,3,6-7,12H2,1H3,(H,26,31)
定義日:2022-09-09
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:(4P)-4-{6-[(azetidin-1-yl)methyl]-5-(2-chloro-6-fluoroanilino)-1H-indazol-1-yl}-N-methylthiophene-2-carboxamide
XW7
XW7
表記:valbenazine
組成式:C24 H38 N2 O4
SMILES:COc1cc2CCN3C[CH](CC(C)C)[CH](C[CH]3c2cc1OC)OC(=O)[CH](N)C(C)C
InChi:InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1
別名:[(2~{R},3~{R},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl] (2~{S})-2-azanyl-3-methyl-butanoate
定義日:2023-11-14
最終更新日:2025-01-10
公開日:2025-01-15
識別子（ID）:[(2~{R},3~{R},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl] (2~{S})-2-azanyl-3-methyl-butanoate
HC4
HC4
表記:4'-HYDROXYCINNAMIC ACID
組成式:C9 H8 O3
SMILES:Oc1ccc(/C=C/C(=O)O)cc1
InChi:InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
別名:PARA-COUMARIC ACID
定義日:1999-07-08
最終更新日:2025-01-08
識別子（ID）:(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
A1BEB
A1BEB
表記:2-Methyllysine
組成式:C7 H16 N2 O2
SMILES:NC(C)(CCCCN)C(=O)O
InChi:InChI=1S/C7H16N2O2/c1-7(9,6(10)11)4-2-3-5-8/h2-5,8-9H2,1H3,(H,10,11)/t7-/m0/s1
定義日:2024-10-25
最終更新日:2025-01-03
公開日:2025-01-08
識別子（ID）:2-methyl-L-lysine
A1BIQ
A1BIQ
表記:2-(4-fluorophenyl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine-7-carbonitrile
組成式:C19 H11 F N4
SMILES:Fc1ccc(cc1)c1nc2cc(ccn2c1c1ccncc1)C#N
InChi:InChI=1S/C19H11FN4/c20-16-3-1-14(2-4-16)18-19(15-5-8-22-9-6-15)24-10-7-13(12-21)11-17(24)23-18/h1-11H
定義日:2024-12-01
最終更新日:2025-01-03
公開日:2025-01-08
識別子（ID）:(4R)-2-(4-fluorophenyl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine-7-carbonitrile
A1ASZ
A1ASZ
表記:5-sulfanyl-L-histidine
組成式:C6 H9 N3 O2 S
SMILES:Sc1[NH]cnc1CC(N)C(=O)O
InChi:InChI=1S/C6H9N3O2S/c7-3(6(10)11)1-4-5(12)9-2-8-4/h2-3,12H,1,7H2,(H,8,9)(H,10,11)/t3-/m0/s1
定義日:2024-05-23
最終更新日:2025-01-03
公開日:2025-01-08
識別子（ID）:5-sulfanyl-L-histidine
A1AWZ
A1AWZ
表記:(2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-3-[(4M)-4-(8-methoxyquinolin-6-yl)-1H-1,2,3-triazol-1-yl]propan-2-ol
組成式:C29 H24 F5 N5 O3
SMILES:OC(Cn1cc(nn1)c1cc2cccnc2c(OC)c1)(c1cc(c(F)c(n1)c1ccc(F)cc1)C(C)(C)O)C(F)(F)F
InChi:InChI=1S/C29H24F5N5O3/c1-27(2,40)20-13-23(36-26(24(20)31)16-6-8-19(30)9-7-16)28(41,29(32,33)34)15-39-14-21(37-38-39)18-11-17-5-4-10-35-25(17)22(12-18)42-3/h4-14,40-41H,15H2,1-3H3/t28-/m0/s1
別名:JNJ-2729
定義日:2024-07-10
最終更新日:2025-01-03
公開日:2025-01-08
識別子（ID）:(2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-3-[(4M)-4-(8-methoxyquinolin-6-yl)-1H-1,2,3-triazol-1-yl]propan-2-ol
A1A0P
A1A0P
表記:(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-heptadec-9-enoate
組成式:C38 H74 N O8 P
SMILES:NCCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h15,17,36H,3-14,16,18-35,39H2,1-2H3,(H,42,43)/b17-15-/t36-/m1/s1
定義日:2024-08-01
最終更新日:2025-01-03
公開日:2025-01-08
識別子（ID）:(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-heptadec-9-enoate
A1A4U
A1A4U
表記:(2R)-2-{[(2S)-2-(benzenesulfonamido)-3-phenylpropyl]sulfanyl}-3-phenyl-N-[3-(pyridin-3-yl)propyl]propanamide
組成式:C32 H35 N3 O3 S2
SMILES:O=S(=O)(NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1ccccc1
InChi:InChI=1S/C32H35N3O3S2/c36-32(34-21-11-17-28-16-10-20-33-24-28)31(23-27-14-6-2-7-15-27)39-25-29(22-26-12-4-1-5-13-26)35-40(37,38)30-18-8-3-9-19-30/h1-10,12-16,18-20,24,29,31,35H,11,17,21-23,25H2,(H,34,36)/t29-,31+/m0/s1
定義日:2024-09-05
最終更新日:2025-01-03
公開日:2025-01-08
識別子（ID）:(2R)-2-{[(2S)-2-(benzenesulfonamido)-3-phenylpropyl]sulfanyl}-3-phenyl-N-[3-(pyridin-3-yl)propyl]propanamide
A1A4V
A1A4V
表記:N-[(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide
組成式:C36 H36 N4 O2 S
SMILES:O=C(NC(Cc1cccc2ccccc21)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1
InChi:InChI=1S/C36H36N4O2S/c41-35(31-17-9-20-38-25-31)40-32(23-30-16-6-15-29-14-4-5-18-33(29)30)26-43-34(22-27-10-2-1-3-11-27)36(42)39-21-8-13-28-12-7-19-37-24-28/h1-7,9-12,14-20,24-25,32,34H,8,13,21-23,26H2,(H,39,42)(H,40,41)/t32-,34+/m0/s1
定義日:2024-09-05
最終更新日:2025-01-03
公開日:2025-01-08
識別子（ID）:N-[(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide
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
A1H1B
A1H1B
表記:D-glycero-beta-D-galacto-heptopyranose
組成式:C7 H14 O7
SMILES:OC[CH](O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1
別名:D-glycero-beta-D-galacto-heptose
定義日:2023-12-21
最終更新日:2024-12-27
公開日:2025-01-01
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol

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件を2025-07-09に公開中

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