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A1L6Z
A1L6Z
表記:(4~{a}~{S},5~{S},5~{a}~{R},6~{S},8~{a}~{R},9~{S},9~{a}~{S})-3,6,9-trimethyl-5-[(1~{S},2~{R})-2-methyl-4-(3-methylfuran-2-yl)-1-oxidanyl-butyl]-3,4,5~{a},6,7,8,8~{a},9-octahydro-2~{H}-cyclopenta[g]chromene-4~{a},5,9~{a}-triol
組成式:C25 H40 O6
SMILES:C[CH]1CO[C]2(O)[CH](C)[CH]3CC[CH](C)[CH]3[C](O)([CH](O)[CH](C)CCc4occc4C)[C]2(O)C1
InChi:InChI=1S/C25H40O6/c1-14-12-23(27)24(28,22(26)17(4)7-9-20-15(2)10-11-30-20)21-16(3)6-8-19(21)18(5)25(23,29)31-13-14/h10-11,14,16-19,21-22,26-29H,6-9,12-13H2,1-5H3/t14-,16+,17-,18+,19+,21-,22+,23+,24+,25+/m1/s1
定義日:2024-12-19
最終更新日:2025-08-01
公開日:2025-08-06
識別子（ID）:(4~{a}~{S},5~{S},5~{a}~{R},6~{S},8~{a}~{R},9~{S},9~{a}~{S})-3,6,9-trimethyl-5-[(1~{S},2~{R})-2-methyl-4-(3-methylfuran-2-yl)-1-oxidanyl-butyl]-3,4,5~{a},6,7,8,8~{a},9-octahydro-2~{H}-cyclopenta[g]chromene-4~{a},5,9~{a}-triol
A1MA8
A1MA8
表記:CBL0137
組成式:C21 H24 N2 O2
SMILES:CC(C)NCCn1c2ccc(cc2c3cc(ccc13)C(C)=O)C(C)=O
InChi:InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3
別名:1-[6-ethanoyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone
定義日:2025-07-25
最終更新日:2025-08-01
公開日:2025-08-06
識別子（ID）:1-[6-ethanoyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone
A1MA9
A1MA9
表記:8-CF3-2'F-riboguanosine monophosphate
組成式:C11 H12 F4 N5 O7 P
SMILES:NC1=Nc2n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F)c(nc2C(=O)N1)C(F)(F)F
InChi:InChI=1S/C11H12F4N5O7P/c12-3-5(21)2(1-26-28(23,24)25)27-8(3)20-6-4(7(22)19-10(16)18-6)17-9(20)11(13,14)15/h2-3,5,8,21H,1H2,(H2,23,24,25)(H3,16,18,19,22)/t2-,3-,5-,8-/m1/s1
別名:[(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-8-(trifluoromethyl)-1~{H}-purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
定義日:2025-07-25
最終更新日:2025-08-01
公開日:2025-08-06
識別子（ID）:[(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-8-(trifluoromethyl)-1~{H}-purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
8G2
8G2
表記:(4-methoxycarbonylphenyl)methylazanium
組成式:C9 H12 N O2
SMILES:COC(=O)c1ccc(C[NH3+])cc1
InChi:InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3/p+1
定義日:2017-02-06
最終更新日:2025-08-01
公開日:2018-02-28
識別子（ID）:(4-methoxycarbonylphenyl)methylazanium
C2A
C2A
表記:1-(3-CHLOROPHENYL)METHANAMINE
組成式:C7 H8 Cl N
SMILES:Clc1cc(ccc1)CN
InChi:InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
別名:INHIBITOR OF THROMBIN
定義日:2005-12-08
最終更新日:2025-08-01
識別子（ID）:1-(3-chlorophenyl)methanamine
A1AVA
A1AVA
表記:2-acetamido-2,3-dideoxy-D-ribo-hexitol
組成式:C8 H17 N O5
SMILES:OC(CC(NC(C)=O)CO)C(O)CO
InChi:InChI=1S/C8H17NO5/c1-5(12)9-6(3-10)2-7(13)8(14)4-11/h6-8,10-11,13-14H,2-4H2,1H3,(H,9,12)/t6-,7+,8-/m1/s1
定義日:2024-06-14
最終更新日:2025-08-01
公開日:2025-08-06
識別子（ID）:2-acetamido-2,3-dideoxy-D-ribo-hexitol
A1BUJ
A1BUJ
表記:(6R,12R)-6-(5-bromofuran-2-yl)-7,9-dimethyl-8,10-dioxo-11-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid
組成式:C26 H18 Br N3 O6
SMILES:Brc1ccc(o1)C1Oc2ccc(cc2n2c(c3ccccc3)c3C(=O)N(C)C(=O)N(C)c3c12)C(=O)O
InChi:InChI=1S/C26H18BrN3O6/c1-28-21-19(24(31)29(2)26(28)34)20(13-6-4-3-5-7-13)30-15-12-14(25(32)33)8-9-16(15)36-23(22(21)30)17-10-11-18(27)35-17/h3-12,23H,1-2H3,(H,32,33)/t23-/m0/s1
定義日:2025-01-24
最終更新日:2025-08-01
公開日:2025-08-06
識別子（ID）:(6R,12R)-6-(5-bromofuran-2-yl)-7,9-dimethyl-8,10-dioxo-11-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid
A1CEF
A1CEF
表記:5-(4-{[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
組成式:C20 H21 F3 N2 O5
SMILES:NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c1ccc(OCC2COCC(C)(C)O2)cc1
InChi:InChI=1S/C20H21F3N2O5/c1-19(2)10-28-8-13(30-19)9-29-12-5-3-11(4-6-12)14-7-15(17(24)26)18(27)25-16(14)20(21,22)23/h3-7,13H,8-10H2,1-2H3,(H2,24,26)(H,25,27)
定義日:2025-05-28
最終更新日:2025-08-01
公開日:2025-08-06
識別子（ID）:5-(4-{[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
A1CEM
A1CEM
表記:5-{4-[(morpholin-4-yl)methyl]phenyl}-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
組成式:C18 H18 F3 N3 O3
SMILES:NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c1ccc(cc1)CN1CCOCC1
InChi:InChI=1S/C18H18F3N3O3/c19-18(20,21)15-13(9-14(16(22)25)17(26)23-15)12-3-1-11(2-4-12)10-24-5-7-27-8-6-24/h1-4,9H,5-8,10H2,(H2,22,25)(H,23,26)
定義日:2025-05-29
最終更新日:2025-08-01
公開日:2025-08-06
識別子（ID）:5-{4-[(morpholin-4-yl)methyl]phenyl}-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
A1CF8
A1CF8
表記:Tavaborole
組成式:C7 H6 B F O2
SMILES:OB1OCc2cc(F)ccc12
InChi:InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
別名:5-fluoro-2,1-benzoxaborol-1(3H)-ol
定義日:2025-06-10
最終更新日:2025-08-01
公開日:2025-08-06
識別子（ID）:5-fluoro-2,1-benzoxaborol-1(3H)-ol
6WJ
6WJ
表記:1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione
組成式:C21 H24 N4 O4 S2
SMILES:Cc1sc(CN2C(=O)N(CC3CC3)c4ccc(cc4C2=O)[S](=O)(=O)NC5(C)CC5)cn1
InChi:InChI=1S/C21H24N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23H,3-4,7-8,11-12H2,1-2H3
定義日:2016-07-11
最終更新日:2025-07-31
公開日:2016-10-12
識別子（ID）:1-(cyclopropylmethyl)-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
HEC
HEC
表記:HEME C
組成式:C34 H34 Fe N4 O4
SMILES:O=C(O)CCC1=C(C2=CC6=C(C(=C/C)C5=CC4=C(C(C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
InChi:InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
定義日:1999-07-08
最終更新日:2025-07-31
識別子（ID）:{3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron
M69
M69
表記:5-(4-chlorophenyl)-2-(hydroxymethylene)cyclohexane-1,3-dione
組成式:C13 H11 Cl O3
SMILES:Clc1ccc(cc1)C1CC(=O)/C(=CO)C(=O)C1
InChi:InChI=1S/C13H11ClO3/c14-10-3-1-8(2-4-10)9-5-12(16)11(7-15)13(17)6-9/h1-4,7,9,15H,5-6H2/b11-7-/t9-/m0/s1
定義日:2023-05-05
最終更新日:2025-07-29
公開日:2023-06-14
識別子（ID）:(2seqTrans,5S)-5-(4-chlorophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
CAA
CAA
表記:ACETOACETYL-COENZYME A
組成式:C25 H40 N7 O18 P3 S
SMILES:O=C(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
定義日:1999-07-08
最終更新日:2025-07-29
識別子（ID）:S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 3-oxobutanethioate (non-preferred name)
K0U
K0U
表記:(2S)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid
組成式:C11 H11 Cl3 O2 S
SMILES:Clc1cc(SC(C(=O)O)C(C)C)c(Cl)cc1Cl
InChi:InChI=1S/C11H11Cl3O2S/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16)/t10-/m0/s1
定義日:2023-05-05
最終更新日:2025-07-29
公開日:2023-06-14
識別子（ID）:(2S)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid
A1EN3
A1EN3
表記:(3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol
組成式:C34 H31 F4 N5 O3
SMILES:C[C]1(O)CCCN(C1)c2nc(OC[C]34CCCN3CC(C4)=C(F)F)nc5c(F)c(ncc25)c6cc(O)cc7ccc(F)c(C#C)c67
InChi:InChI=1S/C34H31F4N5O3/c1-3-22-25(35)7-6-19-12-21(44)13-23(26(19)22)28-27(36)29-24(15-39-28)31(42-10-4-8-33(2,45)17-42)41-32(40-29)46-18-34-9-5-11-43(34)16-20(14-34)30(37)38/h1,6-7,12-13,15,44-45H,4-5,8-11,14,16-18H2,2H3/t33-,34+/m1/s1
定義日:2025-03-25
最終更新日:2025-07-25
公開日:2025-07-30
識別子（ID）:(3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol
UUX
UUX
表記:(5M)-2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine
組成式:C24 H25 N5
SMILES:CC(C)(C)c1nc(Cc2ccccc2)c(C)c(c1c1nnn[NH]1)c1ccccc1
InChi:InChI=1S/C24H25N5/c1-16-19(15-17-11-7-5-8-12-17)25-22(24(2,3)4)21(23-26-28-29-27-23)20(16)18-13-9-6-10-14-18/h5-14H,15H2,1-4H3,(H,26,27,28,29)
定義日:2023-05-09
最終更新日:2025-07-25
公開日:2023-06-14
識別子（ID）:(5M)-2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine
A1I02
A1I02
表記:2-chloranyl-~{N}-[4-[3-[(2,6-dimethyl-4-oxidanyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
組成式:C23 H21 Cl N4 O2
SMILES:Cc1cc(O)cc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4
InChi:InChI=1S/C23H21ClN4O2/c1-14-11-18(29)12-15(2)21(14)27-23-22(26-19-5-3-4-10-28(19)23)16-6-8-17(9-7-16)25-20(30)13-24/h3-12,27,29H,13H2,1-2H3,(H,25,30)
定義日:2025-01-31
最終更新日:2025-07-25
公開日:2025-07-30
識別子（ID）:2-chloranyl-~{N}-[4-[3-[(2,6-dimethyl-4-oxidanyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
A1I0Q
A1I0Q
表記:2-chloranyl-~{N}-[[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]ethanamide
組成式:C23 H20 Cl2 N4 O
SMILES:Cc1cccc(Cl)c1Nc2n3ccccc3nc2c4ccc(CNC(=O)CCl)cc4
InChi:InChI=1S/C23H20Cl2N4O/c1-15-5-4-6-18(25)21(15)28-23-22(27-19-7-2-3-12-29(19)23)17-10-8-16(9-11-17)14-26-20(30)13-24/h2-12,28H,13-14H2,1H3,(H,26,30)
定義日:2025-01-31
最終更新日:2025-07-25
公開日:2025-07-30
識別子（ID）:2-chloranyl-~{N}-[[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]ethanamide
A1I0R
A1I0R
表記:2-chloranyl-~{N}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]cyclohexyl]ethanamide
組成式:C22 H24 Cl2 N4 O
SMILES:Cc1cccc(Cl)c1Nc2n3ccccc3nc2[CH]4CC[CH](CC4)NC(=O)CCl
InChi:InChI=1S/C22H24Cl2N4O/c1-14-5-4-6-17(24)20(14)27-22-21(26-18-7-2-3-12-28(18)22)15-8-10-16(11-9-15)25-19(29)13-23/h2-7,12,15-16,27H,8-11,13H2,1H3,(H,25,29)/t15-,16-
定義日:2025-01-31
最終更新日:2025-07-25
公開日:2025-07-30
識別子（ID）:2-chloranyl-~{N}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]cyclohexyl]ethanamide
A1I0U
A1I0U
表記:2-chloranyl-~{N}-[4-[6-chloranyl-3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide
組成式:C23 H19 Cl2 F N4 O
SMILES:Cc1cccc(C)c1Nc2n3cc(Cl)ccc3nc2c4ccc(NC(=O)CCl)cc4F
InChi:InChI=1S/C23H19Cl2FN4O/c1-13-4-3-5-14(2)21(13)29-23-22(28-19-9-6-15(25)12-30(19)23)17-8-7-16(10-18(17)26)27-20(31)11-24/h3-10,12,29H,11H2,1-2H3,(H,27,31)
定義日:2025-01-31
最終更新日:2025-07-25
公開日:2025-07-30
識別子（ID）:2-chloranyl-~{N}-[4-[6-chloranyl-3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide
A1I0V
A1I0V
表記:2-chloranyl-~{N}-[4-[3-[(phenylmethyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
組成式:C22 H19 Cl N4 O
SMILES:ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2NCc4ccccc4
InChi:InChI=1S/C22H19ClN4O/c23-14-20(28)25-18-11-9-17(10-12-18)21-22(24-15-16-6-2-1-3-7-16)27-13-5-4-8-19(27)26-21/h1-13,24H,14-15H2,(H,25,28)
定義日:2025-01-31
最終更新日:2025-07-25
公開日:2025-07-30
識別子（ID）:2-chloranyl-~{N}-[4-[3-[(phenylmethyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
A1I0Y
A1I0Y
表記:2-chloranyl-~{N}-[4-[3-[(2-methoxy-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
組成式:C23 H21 Cl N4 O2
SMILES:COc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4
InChi:InChI=1S/C23H21ClN4O2/c1-15-6-5-7-18(30-2)21(15)27-23-22(26-19-8-3-4-13-28(19)23)16-9-11-17(12-10-16)25-20(29)14-24/h3-13,27H,14H2,1-2H3,(H,25,29)
定義日:2025-01-31
最終更新日:2025-07-25
公開日:2025-07-30
識別子（ID）:2-chloranyl-~{N}-[4-[3-[(2-methoxy-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide
A1I0Z
A1I0Z
表記:2-chloranyl-~{N}-[4-(3-phenylazanylimidazo[1,2-a]pyridin-2-yl)phenyl]ethanamide
組成式:C21 H17 Cl N4 O
SMILES:ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2Nc4ccccc4
InChi:InChI=1S/C21H17ClN4O/c22-14-19(27)23-17-11-9-15(10-12-17)20-21(24-16-6-2-1-3-7-16)26-13-5-4-8-18(26)25-20/h1-13,24H,14H2,(H,23,27)
定義日:2025-01-31
最終更新日:2025-07-25
公開日:2025-07-30
識別子（ID）:2-chloranyl-~{N}-[4-(3-phenylazanylimidazo[1,2-a]pyridin-2-yl)phenyl]ethanamide
A1I9O
A1I9O
表記:5-[6-[(3-chloranyl-4-phenyl-phenyl)methylamino]hexylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
組成式:C32 H31 Cl N4 O2
SMILES:OC(=O)c1ccc2c(c1)nc(NCCCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25
InChi:InChI=1S/C32H31ClN4O2/c33-29-18-22(10-12-25(29)23-8-4-3-5-9-23)20-34-15-6-1-2-7-16-36-31-27-14-17-35-21-28(27)26-13-11-24(32(38)39)19-30(26)37-31/h3-5,8-14,17-19,21,34H,1-2,6-7,15-16,20H2,(H,36,37)(H,38,39)
定義日:2025-04-03
最終更新日:2025-07-25
公開日:2025-07-30
識別子（ID）:5-[6-[(3-chloranyl-4-phenyl-phenyl)methylamino]hexylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

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件を2025-10-29に公開中

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