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Q40
Q40
表記:1-(2-phenylethyl)piperidine-4-carboxamide
組成式:C14 H20 N2 O
SMILES:NC(=O)C1CCN(CCc2ccccc2)CC1
InChi:InChI=1S/C14H20N2O/c15-14(17)13-7-10-16(11-8-13)9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H2,15,17)
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:1-(2-phenylethyl)piperidine-4-carboxamide
Q49
Q49
表記:(3S)-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
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
Q4U
Q4U
表記:N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide
組成式:C9 H14 N2 O2
SMILES:O=C(N(CC)CC)c1cc(C)no1
InChi:InChI=1S/C9H14N2O2/c1-4-11(5-2)9(12)8-6-7(3)10-13-8/h6H,4-5H2,1-3H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide
Q5H
Q5H
表記:3-acetamido-2-methylbenzoic acid
組成式:C10 H11 N O3
SMILES:O=C(C)Nc1cccc(c1C)C(=O)O
InChi:InChI=1S/C10H11NO3/c1-6-8(10(13)14)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:3-acetamido-2-methylbenzoic acid
Q5L
Q5L
表記:N-(propan-2-yl)-1H-pyrazole-3-carboxamide
組成式:C7 H11 N3 O
SMILES:O=C(NC(C)C)c1cc[NH]n1
InChi:InChI=1S/C7H11N3O/c1-5(2)9-7(11)6-3-4-8-10-6/h3-5H,1-2H3,(H,8,10)(H,9,11)
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:N-(propan-2-yl)-1H-pyrazole-3-carboxamide
Q5U
Q5U
表記:1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine
組成式:C10 H13 N O2
SMILES:CNCC1COc2ccccc2O1
InChi:InChI=1S/C10H13NO2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8/h2-5,8,11H,6-7H2,1H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine
Q63
Q63
表記:ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate
組成式:C9 H12 F N O4
SMILES:Cc1cc(no1)C(O)C(F)C(=O)OCC
InChi:InChI=1S/C9H12FNO4/c1-3-14-9(13)7(10)8(12)6-4-5(2)15-11-6/h4,7-8,12H,3H2,1-2H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate
Q6C
Q6C
表記:ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate
組成式:C10 H11 Cl F N O3
SMILES:Clc1ccnc(c1)C(O)C(F)C(=O)OCC
InChi:InChI=1S/C10H11ClFNO3/c1-2-16-10(15)8(12)9(14)7-5-6(11)3-4-13-7/h3-5,8-9,14H,2H2,1H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate
Q6X
Q6X
表記:N-(4-fluorobenzoyl)-N-methylglycine
組成式:C10 H10 F N O3
SMILES:O=C(c1ccc(F)cc1)N(C)CC(=O)O
InChi:InChI=1S/C10H10FNO3/c1-12(6-9(13)14)10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,13,14)
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:N-(4-fluorobenzoyl)-N-methylglycine
Q76
Q76
表記:N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide
組成式:C7 H9 F3 N4 O
SMILES:FC(F)(F)c1cc(NC(=O)C(C)N)[NH]n1
InChi:InChI=1S/C7H9F3N4O/c1-3(11)6(15)12-5-2-4(13-14-5)7(8,9)10/h2-3H,11H2,1H3,(H2,12,13,14,15)
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide
Q7E
Q7E
表記:(2R)-4-(1H-pyrazol-1-yl)butan-2-ol
組成式:C7 H12 N2 O
SMILES:OC(C)CCn1cccn1
InChi:InChI=1S/C7H12N2O/c1-7(10)3-6-9-5-2-4-8-9/h2,4-5,7,10H,3,6H2,1H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:(2R)-4-(1H-pyrazol-1-yl)butan-2-ol
Q7X
Q7X
表記:1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one
組成式:C11 H12 F N O2
SMILES:CC(=O)N1CC(C)Oc2c(F)cccc21
InChi:InChI=1S/C11H12FNO2/c1-7-6-13(8(2)14)10-5-3-4-9(12)11(10)15-7/h3-5,7H,6H2,1-2H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one
XJB
XJB
表記:3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
組成式:C23 H26 N4 O5
SMILES:Nc1nc(c2ccc(OC)cc2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:InChI=1S/C23H26N4O5/c1-30-17-10-7-16(8-11-17)20-21(22(24)27-23(25)26-20)32-14-4-13-31-18-6-3-2-5-15(18)9-12-19(28)29/h2-3,5-8,10-11H,4,9,12-14H2,1H3,(H,28,29)(H4,24,25,26,27)
定義日:2022-11-22
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
XJN
XJN
表記:3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
組成式:C21 H30 N4 O4
SMILES:Nc1nc(CCCCC)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:InChI=1S/C21H30N4O4/c1-2-3-4-9-16-19(20(22)25-21(23)24-16)29-14-7-13-28-17-10-6-5-8-15(17)11-12-18(26)27/h5-6,8,10H,2-4,7,9,11-14H2,1H3,(H,26,27)(H4,22,23,24,25)
定義日:2022-11-23
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
XJT
XJT
表記:3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
組成式:C23 H23 F3 N4 O4
SMILES:Nc1nc(c2cc(ccc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:InChI=1S/C23H23F3N4O4/c24-23(25,26)16-7-3-6-15(13-16)19-20(21(27)30-22(28)29-19)34-12-4-11-33-17-8-2-1-5-14(17)9-10-18(31)32/h1-3,5-8,13H,4,9-12H2,(H,31,32)(H4,27,28,29,30)
定義日:2022-11-23
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
XJZ
XJZ
表記:3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
組成式:C23 H23 F3 N4 O4
SMILES:Nc1nc(c2ccc(cc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:InChI=1S/C23H23F3N4O4/c24-23(25,26)16-9-6-15(7-10-16)19-20(21(27)30-22(28)29-19)34-13-3-12-33-17-5-2-1-4-14(17)8-11-18(31)32/h1-2,4-7,9-10H,3,8,11-13H2,(H,31,32)(H4,27,28,29,30)
定義日:2022-11-23
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
YIZ
YIZ
表記:4-(acetamidomethyl)-N-hydroxybenzamide
組成式:C10 H12 N2 O3
SMILES:ONC(=O)c1ccc(CNC(C)=O)cc1
InChi:InChI=1S/C10H12N2O3/c1-7(13)11-6-8-2-4-9(5-3-8)10(14)12-15/h2-5,15H,6H2,1H3,(H,11,13)(H,12,14)
定義日:2023-02-06
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:4-(acetamidomethyl)-N-hydroxybenzamide
YJ5
YJ5
表記:4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide
組成式:C17 H26 N2 O3
SMILES:CCCCC(=O)N(CCCC)Cc1ccc(cc1)C(=O)NO
InChi:InChI=1S/C17H26N2O3/c1-3-5-7-16(20)19(12-6-4-2)13-14-8-10-15(11-9-14)17(21)18-22/h8-11,22H,3-7,12-13H2,1-2H3,(H,18,21)
定義日:2023-02-06
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide
XK8
XK8
表記:3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
組成式:C20 H28 N4 O5
SMILES:Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:InChI=1S/C20H28N4O5/c21-19-18(15(7-3-4-11-25)23-20(22)24-19)29-13-5-12-28-16-8-2-1-6-14(16)9-10-17(26)27/h1-2,6,8,25H,3-5,7,9-13H2,(H,26,27)(H4,21,22,23,24)
定義日:2022-11-23
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
XKI
XKI
表記:3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
組成式:C23 H23 F3 N4 O4
SMILES:Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:InChI=1S/C23H23F3N4O4/c24-23(25,26)16-8-3-2-7-15(16)19-20(21(27)30-22(28)29-19)34-13-5-12-33-17-9-4-1-6-14(17)10-11-18(31)32/h1-4,6-9H,5,10-13H2,(H,31,32)(H4,27,28,29,30)
定義日:2022-11-23
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
XLK
XLK
表記:(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
組成式:C25 H41 F O3
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C
InChi:InChI=1S/C25H41FO3/c1-15(4-6-18(28)14-26)20-8-9-21-19-7-5-16-12-17(27)10-11-24(16,2)22(19)13-23(29)25(20,21)3/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16-,17-,19+,20-,21+,22+,23+,24+,25-/m1/s1
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
WOK
WOK
表記:(1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C30 H37 F4 N5 O5 S
SMILES:FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(F)ccc3s1)C2(C)C)C(C)(C)C
InChi:InChI=1S/C30H37F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(31)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15-,17-,19-,20-,21-,22+/m0/s1
別名:Inhibitor TKB-272, hemithioacetal bound form
定義日:2023-10-09
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
XLW
XLW
表記:5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
組成式:C16 H13 F N4 O
SMILES:Fc1ccc(CNc2ncccc2c2ccncn2)c(O)c1
InChi:InChI=1S/C16H13FN4O/c17-12-4-3-11(15(22)8-12)9-20-16-13(2-1-6-19-16)14-5-7-18-10-21-14/h1-8,10,22H,9H2,(H,19,20)
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
XM6
XM6
表記:2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol
組成式:C17 H14 F N3 O
SMILES:Fc1ccc(CNc2ncccc2c2ccccn2)c(O)c1
InChi:InChI=1S/C17H14FN3O/c18-13-7-6-12(16(22)10-13)11-21-17-14(4-3-9-20-17)15-5-1-2-8-19-15/h1-10,22H,11H2,(H,20,21)
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol
XML
XML
表記:5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol
組成式:C15 H13 F N4 O
SMILES:Fc1ccc(CNc2ncccc2c2c[NH]cn2)c(O)c1
InChi:InChI=1S/C15H13FN4O/c16-11-4-3-10(14(21)6-11)7-19-15-12(2-1-5-18-15)13-8-17-9-20-13/h1-6,8-9,21H,7H2,(H,17,20)(H,18,19)
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol

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