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WXU
WXU
表記:3-hydroxy-3-methyl-2-oxobutanoic acid
組成式:C5 H8 O4
SMILES:O=C(O)C(=O)C(C)(C)O
InChi:InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)
定義日:2023-05-22
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:3-hydroxy-3-methyl-2-oxobutanoic acid
A1AM8
A1AM8
表記:methyl 3-aminopyridine-4-carboxylate
組成式:C7 H8 N2 O2
SMILES:Nc1cnccc1C(=O)OC
InChi:InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-9-4-6(5)8/h2-4H,8H2,1H3
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:methyl 3-aminopyridine-4-carboxylate
A1AM9
A1AM9
表記:(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
組成式:C11 H12 F N O2
SMILES:CN1CCC(Oc2cc(F)ccc2)C1=O
InChi:InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3/t10-/m1/s1
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
A1AMY
A1AMY
表記:N-[(2-fluorophenyl)methyl]oxan-4-amine
組成式:C12 H16 F N O
SMILES:Fc1ccccc1CNC1CCOCC1
InChi:InChI=1S/C12H16FNO/c13-12-4-2-1-3-10(12)9-14-11-5-7-15-8-6-11/h1-4,11,14H,5-9H2
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-[(2-fluorophenyl)methyl]oxan-4-amine
A1AMZ
A1AMZ
表記:(4R)-imidazo[1,2-b]pyridazine-3-sulfonamide
組成式:C6 H6 N4 O2 S
SMILES:NS(=O)(=O)c1cnc2cccnn12
InChi:InChI=1S/C6H6N4O2S/c7-13(11,12)6-4-8-5-2-1-3-9-10(5)6/h1-4H,(H2,7,11,12)
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(4R)-imidazo[1,2-b]pyridazine-3-sulfonamide
A1ANA
A1ANA
表記:4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
組成式:C9 H14 N4 O
SMILES:Nc1cn(C)nc1C(=O)NC1CCC1
InChi:InChI=1S/C9H14N4O/c1-13-5-7(10)8(12-13)9(14)11-6-3-2-4-6/h5-6H,2-4,10H2,1H3,(H,11,14)
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
A1ANB
A1ANB
表記:2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
組成式:C11 H15 N O2
SMILES:O=C(Nc1c(C)cc(C)cc1C)CO
InChi:InChI=1S/C11H15NO2/c1-7-4-8(2)11(9(3)5-7)12-10(14)6-13/h4-5,13H,6H2,1-3H3,(H,12,14)
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
A1ANE
A1ANE
表記:5-phenyl-1,3,4-oxadiazol-2-ol
組成式:C8 H6 N2 O2
SMILES:Oc1nnc(o1)c1ccccc1
InChi:InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5-phenyl-1,3,4-oxadiazol-2-ol
A1ANF
A1ANF
表記:1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
組成式:C12 H14 Cl N O
SMILES:O=C(CN1CCCC1)c1ccccc1Cl
InChi:InChI=1S/C12H14ClNO/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
A1D64
A1D64
表記:(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid
組成式:C9 H12 N2 O2 S
SMILES:N[CH](CSc1ccc(N)cc1)C(O)=O
InChi:InChI=1S/C9H12N2O2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1
別名:S-(4-aminophenyl)cysteine
定義日:2024-03-27
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid
A1H2Y
A1H2Y
表記:N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide
組成式:C23 H29 N7 O3
SMILES:COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[CH](C)CN4CCC4)cc(OC)c1
InChi:InChI=1S/C23H29N7O3/c1-15(14-30-8-5-9-30)25-22(31)21-13-20(28-29(21)2)19-6-7-24-23(27-19)26-16-10-17(32-3)12-18(11-16)33-4/h6-7,10-13,15H,5,8-9,14H2,1-4H3,(H,25,31)(H,24,26,27)/t15-/m0/s1
別名:~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide
定義日:2024-01-24
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide
X9W
X9W
表記:(2R)-(dimethylphosphoryl)(hydroxy)acetic acid
組成式:C4 H9 O4 P
SMILES:O=C(O)C(O)P(C)(C)=O
InChi:InChI=1S/C4H9O4P/c1-9(2,8)4(7)3(5)6/h4,7H,1-2H3,(H,5,6)/t4-/m1/s1
定義日:2023-10-26
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(2R)-(dimethylphosphoryl)(hydroxy)acetic acid
I1K
I1K
表記:5'-{[2-(benzylcarbamamido)ethyl][3-(N'-cyclopentylcarbamimidamido)propyl]amino}-5'-deoxyadenosine
組成式:C29 H43 N11 O4
SMILES:N=C(NC1CCCC1)NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C29H43N11O4/c30-25-22-26(36-17-35-25)40(18-37-22)27-24(42)23(41)21(44-27)16-39(13-6-11-32-28(31)38-20-9-4-5-10-20)14-12-33-29(43)34-15-19-7-2-1-3-8-19/h1-3,7-8,17-18,20-21,23-24,27,41-42H,4-6,9-16H2,(H2,30,35,36)(H3,31,32,38)(H2,33,34,43)/t21-,23-,24-,27-/m1/s1
定義日:2023-05-01
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5'-{[2-(benzylcarbamamido)ethyl][3-(N'-cyclopentylcarbamimidamido)propyl]amino}-5'-deoxyadenosine
XAI
XAI
表記:(2R)-2,3-dihydroxy-3-methylbutanoic acid
組成式:C5 H10 O4
SMILES:O=C(O)C(O)C(C)(C)O
InChi:InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1
定義日:2023-10-26
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(2R)-2,3-dihydroxy-3-methylbutanoic acid
I4Y
I4Y
表記:2-methoxy-4-oxidanyl-5-(phenylcarbonyl)benzenesulfonic acid
組成式:C14 H12 O6 S
SMILES:COc1cc(O)c(cc1[S](O)(=O)=O)C(=O)c2ccccc2
InChi:InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
定義日:2022-06-07
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:2-methoxy-4-oxidanyl-5-(phenylcarbonyl)benzenesulfonic acid
I72
I72
表記:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
組成式:C29 H48 O3
SMILES:C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:InChI=1S/C29H48O3/c1-20(10-8-16-28(3,4)32)25-12-6-7-13-26-22(11-9-17-29(25,26)5)14-15-23-18-24(30)19-27(31)21(23)2/h14-15,20,24-27,30-32H,2,6-13,16-19H2,1,3-5H3/b22-14+,23-15-/t20-,24-,25+,26+,27+,29-/m1/s1
定義日:2023-07-27
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
A1AAR
A1AAR
表記:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
組成式:C20 H24 N4 O3
SMILES:CC1CCC(c2ccc(O)cc2)N(C1)C(=O)C(=O)Nc1cc(C)c(N)nc1
InChi:InChI=1S/C20H24N4O3/c1-12-3-8-17(14-4-6-16(25)7-5-14)24(11-12)20(27)19(26)23-15-9-13(2)18(21)22-10-15/h4-7,9-10,12,17,25H,3,8,11H2,1-2H3,(H2,21,22)(H,23,26)/t12-,17+/m0/s1
定義日:2023-12-30
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
A1AAU
A1AAU
表記:5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
組成式:C20 H22 N4 O3
SMILES:CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(cnc1)C(N)=O
InChi:InChI=1S/C20H22N4O3/c1-13-7-8-17(14-5-3-2-4-6-14)24(12-13)20(27)19(26)23-16-9-15(18(21)25)10-22-11-16/h2-6,9-11,13,17H,7-8,12H2,1H3,(H2,21,25)(H,23,26)/t13-,17+/m0/s1
定義日:2023-12-31
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
A1AAV
A1AAV
表記:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
組成式:C21 H23 N5 O2 S
SMILES:Cc1cc(cnc1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1
InChi:InChI=1S/C21H23N5O2S/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27)/t12-,17+/m0/s1
別名:TNG908
定義日:2023-12-31
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
A1AAX
A1AAX
表記:3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid
組成式:C30 H45 N7 O23 P4
SMILES:O=C(O)CCP(CCC(=O)O)(CCC(=O)O)C1C=CN(C=C1C(N)=O)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2O)C(O)C1O
InChi:InChI=1S/C30H45N7O23P4/c31-26-21-28(34-12-33-26)37(13-35-21)30-25(59-62(48,49)50)23(45)16(58-30)11-56-64(53,54)60-63(51,52)55-10-15-22(44)24(46)29(57-15)36-5-1-17(14(9-36)27(32)47)61(6-2-18(38)39,7-3-19(40)41)8-4-20(42)43/h1,5,9,12-13,15-17,22-25,29-30,44-46,61H,2-4,6-8,10-11H2,(H2,32,47)(H,38,39)(H,40,41)(H,42,43)(H,51,52)(H,53,54)(H2,31,33,34)(H2,48,49,50)/t15-,16-,17-,22-,23-,24-,25-,29-,30-/m1/s1
定義日:2024-01-02
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid (non-preferred name)
A1AC8
A1AC8
表記:(3R)-1-benzylpiperidin-3-yl methyl (2R,3R,4R,5R,6S)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate
組成式:C28 H32 N3 O6
SMILES:O=[N+](O)c1cccc(c1)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC1CCCN(Cc2ccccc2)C1
InChi:InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26H,8,13-14,16-17H2,1-3H3,(H-,29,32,33,34,35)/p+1/t23-,26-/m1/s1
定義日:2024-01-18
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:{3-[(4R)-3-({[(3R)-1-benzylpiperidin-3-yl]oxy}carbonyl)-5-(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl}(hydroxy)oxoammonium
A1AC9
A1AC9
表記:6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman
組成式:C38 H40 N2 O6
SMILES:COc1c(OC)cc2C=CN(C)C3Cc4ccc(OC)c(c4)Oc4ccc(cc4)CC4c5cc(Oc1c32)c(OC)cc5CCN4C
InChi:InChI=1S/C38H40N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,14,16,19-22,29-30H,13,15,17-18H2,1-6H3/t29-,30?/m0/s1
定義日:2024-01-18
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman
A1AHF
A1AHF
表記:N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide
組成式:C46 H89 N O8
SMILES:CCCCCCCCCCCCCCCC(=O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39,41,43-46,48,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,41-,43+,44+,45+,46-/m0/s1
定義日:2024-03-07
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide
A1AHJ
A1AHJ
表記:3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide
組成式:C19 H26 Cl2 N2 O
SMILES:Clc1cc(cc(Cl)c1)C(=O)NCC1C2CN(CCC(C)(C)C)CC21
InChi:InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15-,16-,17+
定義日:2024-03-08
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide
XS0
XS0
表記:namodenoson
組成式:C18 H18 Cl I N6 O4
SMILES:CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc23
InChi:InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
別名:(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
定義日:2023-11-09
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide

224201

件を2024-08-28に公開中

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