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W3F
W3F
表記:(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
組成式:C30 H27 F N4 O5
SMILES:O=C(Nc1c(C)c(/C=C2/c3cc(ccc3NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C)C(O)c1ccco1
InChi:InChI=1S/C30H27FN4O5/c1-15-24(32-17(3)26(15)35-30(39)27(36)25-5-4-12-40-25)14-22-21-13-19(8-11-23(21)34-29(22)38)28(37)33-16(2)18-6-9-20(31)10-7-18/h4-14,16,27,32,36H,1-3H3,(H,33,37)(H,34,38)(H,35,39)/b22-14-/t16-,27+/m1/s1
定義日:2023-09-22
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
V1O
V1O
表記:5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol
組成式:C17 H19 Br N2 O4
SMILES:COc1ccc(cc1O)N=Nc2cc(OC)c(CCBr)c(OC)c2
InChi:InChI=1S/C17H19BrN2O4/c1-22-15-5-4-11(8-14(15)21)19-20-12-9-16(23-2)13(6-7-18)17(10-12)24-3/h4-5,8-10,21H,6-7H2,1-3H3
定義日:2023-02-20
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol
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
XB2
XB2
表記:6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione
組成式:C15 H19 N3 O2
SMILES:CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2
InChi:InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1
定義日:2023-10-26
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione
XDF
XDF
表記:6,8-dimethoxy-2-methylquinolin-4-amine
組成式:C12 H14 N2 O2
SMILES:COc1cc(cc2c(N)cc(C)nc12)OC
InChi:InChI=1S/C12H14N2O2/c1-7-4-10(13)9-5-8(15-2)6-11(16-3)12(9)14-7/h4-6H,1-3H3,(H2,13,14)
定義日:2022-11-11
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:6,8-dimethoxy-2-methylquinolin-4-amine
Y0M
Y0M
表記:8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-N-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
組成式:C14 H13 F N2 O7 S2
SMILES:COc1ncccc1NS(=O)(=O)c1ccc(c2OCCOc12)S(F)(=O)=O
InChi:InChI=1S/C14H13FN2O7S2/c1-22-14-9(3-2-6-16-14)17-26(20,21)11-5-4-10(25(15,18)19)12-13(11)24-8-7-23-12/h2-6,17H,7-8H2,1H3
定義日:2022-12-20
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:8-[(2-methoxypyridin-3-yl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonyl fluoride
Y0P
Y0P
表記:8-[bis(oxidanyl)-$l^{3}-sulfanyl]-~{N}-(3-fluoranyl-5-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
組成式:C15 H13 F2 N O7 S2
SMILES:Fc1cc(cc(OC)c1)NS(=O)(=O)c1ccc(c2OCCOc12)S(F)(=O)=O
InChi:InChI=1S/C15H13F2NO7S2/c1-23-11-7-9(16)6-10(8-11)18-27(21,22)13-3-2-12(26(17,19)20)14-15(13)25-5-4-24-14/h2-3,6-8,18H,4-5H2,1H3
定義日:2022-12-20
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:8-[(3-fluoro-5-methoxyphenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonyl fluoride
XLR
XLR
表記:1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol
組成式:C7 H14 F2 N O8 P
SMILES:FC(F)(CC(O)C(O)C(O)CN(O)C=O)P(=O)(O)O
InChi:InChI=1S/C7H14F2NO8P/c8-7(9,19(16,17)18)1-4(12)6(14)5(13)2-10(15)3-11/h3-6,12-15H,1-2H2,(H2,16,17,18)/t4-,5+,6-/m1/s1
定義日:2022-11-29
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol
Y4I
Y4I
表記:1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
組成式:C19 H26 N5 O10 P S
SMILES:CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=S)N3C[CH](CO)O[CH](C3)N4C=CC(=O)NC4=O)O2)C(=O)NC1=O
InChi:InChI=1S/C19H26N5O10PS/c1-10-5-24(19(30)21-17(10)28)15-4-12(26)13(34-15)9-32-35(31,36)22-6-11(8-25)33-16(7-22)23-3-2-14(27)20-18(23)29/h2-3,5,11-13,15-16,25-26H,4,6-9H2,1H3,(H,31,36)(H,20,27,29)(H,21,28,30)/t11-,12-,13+,15+,16+,35-/m0/s1
定義日:2023-11-20
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
Y4T
Y4T
表記:(1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol
組成式:C18 H18 O2
SMILES:Oc1ccc(cc1CC=C)c1cc(CC=C)ccc1O
InChi:InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
別名:Honokiol
定義日:2023-11-20
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:(1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol
ZTA
ZTA
表記:(7M)-7-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
組成式:C15 H10 O3
SMILES:O=Cc1c2cc(ccc2ccc1O)c1ccco1
InChi:InChI=1S/C15H10O3/c16-9-13-12-8-11(15-2-1-7-18-15)4-3-10(12)5-6-14(13)17/h1-9,17H
定義日:2023-07-03
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:(7M)-7-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
Y8O
Y8O
表記:(1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C24 H37 F2 N5 O4
SMILES:CC1(C)C2C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)F)C(C)(C)C
InChi:InChI=1S/C24H37F2N5O4/c1-23(2,3)17(30-21(34)18(25)26)22(35)31-11-14-15(24(14,4)5)16(31)20(33)29-13(10-27)9-12-7-6-8-28-19(12)32/h10,12-18,27H,6-9,11H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)/b27-10-/t12-,13-,14-,15-,16-,17+/m0/s1
定義日:2023-01-12
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:(1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
XT9
XT9
表記:6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol
組成式:C19 H26 N2 O3
SMILES:Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC
InChi:InChI=1S/C19H26N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h3-4,12,14,17,22-23H,2,5-10,20H2,1H3/t12-,14+,17+,18-,19-/m1/s1
定義日:2022-12-07
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol
IWF
IWF
表記:2-chloranyl-9-[(2-methoxyphenyl)methyl]-~{N}-methyl-purin-6-amine
組成式:C14 H14 Cl N5 O
SMILES:CNc1nc(Cl)nc2n(Cc3ccccc3OC)cnc12
InChi:InChI=1S/C14H14ClN5O/c1-16-12-11-13(19-14(15)18-12)20(8-17-11)7-9-5-3-4-6-10(9)21-2/h3-6,8H,7H2,1-2H3,(H,16,18,19)
定義日:2023-08-03
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:2-chloranyl-9-[(2-methoxyphenyl)methyl]-~{N}-methyl-purin-6-amine
IWM
IWM
表記:9-[[2-[bis(fluoranyl)methyl]phenyl]methyl]-2-chloranyl-~{N}-methyl-purin-6-amine
組成式:C14 H12 Cl F2 N5
SMILES:CNc1nc(Cl)nc2n(Cc3ccccc3C(F)F)cnc12
InChi:InChI=1S/C14H12ClF2N5/c1-18-12-10-13(21-14(15)20-12)22(7-19-10)6-8-4-2-3-5-9(8)11(16)17/h2-5,7,11H,6H2,1H3,(H,18,20,21)
定義日:2023-08-03
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:9-[[2-[bis(fluoranyl)methyl]phenyl]methyl]-2-chloranyl-~{N}-methyl-purin-6-amine
IWV
IWV
表記:~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide
組成式:C15 H12 Cl F3 N6 O
SMILES:CNc1nc(Cl)nc2n(Cc3ccccc3NC(=O)C(F)(F)F)cnc12
InChi:InChI=1S/C15H12ClF3N6O/c1-20-11-10-12(24-14(16)23-11)25(7-21-10)6-8-4-2-3-5-9(8)22-13(26)15(17,18)19/h2-5,7H,6H2,1H3,(H,22,26)(H,20,23,24)
定義日:2023-08-03
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide
IYQ
IYQ
表記:3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide
組成式:C14 H13 Cl N6 O
SMILES:CNc1nc(Cl)nc2n(Cc3cccc(c3)C(N)=O)cnc12
InChi:InChI=1S/C14H13ClN6O/c1-17-12-10-13(20-14(15)19-12)21(7-18-10)6-8-3-2-4-9(5-8)11(16)22/h2-5,7H,6H2,1H3,(H2,16,22)(H,17,19,20)
定義日:2023-08-04
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide
IZJ
IZJ
表記:methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate
組成式:
SMILES:CNc1nc(Cl)nc2n(Cc3cccc(c3)C(=O)OC)cnc12
InChi:InChI=1S/C15H14ClN5O2/c1-17-12-11-13(20-15(16)19-12)21(8-18-11)7-9-4-3-5-10(6-9)14(22)23-2/h3-6,8H,7H2,1-2H3,(H,17,19,20)
定義日:2023-08-04
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate
J7L
J7L
表記:3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{N}-methyl-benzamide
組成式:C15 H15 Cl N6 O
SMILES:CNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc23)c1
InChi:InChI=1S/C15H15ClN6O/c1-17-12-11-13(21-15(16)20-12)22(8-19-11)7-9-4-3-5-10(6-9)14(23)18-2/h3-6,8H,7H2,1-2H3,(H,18,23)(H,17,20,21)
定義日:2023-08-07
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{N}-methyl-benzamide
J9B
J9B
表記:2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-methyl-purin-6-amine
組成式:C13 H11 Cl2 N5
SMILES:CNc1nc(Cl)nc2n(Cc3cccc(Cl)c3)cnc12
InChi:InChI=1S/C13H11Cl2N5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,18,19)
定義日:2023-08-07
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-methyl-purin-6-amine
JA0
JA0
表記:9-[(3-chlorophenyl)methyl]-2-fluoranyl-~{N}-methyl-purin-6-amine
組成式:C13 H11 Cl F N5
SMILES:CNc1nc(F)nc2n(Cc3cccc(Cl)c3)cnc12
InChi:InChI=1S/C13H11ClFN5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,18,19)
定義日:2023-08-07
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:9-[(3-chlorophenyl)methyl]-2-fluoranyl-~{N}-methyl-purin-6-amine
FKX
FKX
表記:3-(2-methylpropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
組成式:C12 H14 N2 O3
SMILES:O=C(O)c1ccc2NC(=O)N(CC(C)C)c2c1
InChi:InChI=1S/C12H14N2O3/c1-7(2)6-14-10-5-8(11(15)16)3-4-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
定義日:2023-07-20
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:3-(2-methylpropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
K1O
K1O
表記:2-chloranyl-N-methyl-9-[[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine
組成式:C14 H12 Cl N9
SMILES:CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nnn4)cnc12
InChi:InChI=1S/C14H12ClN9/c1-16-12-10-13(19-14(15)18-12)24(7-17-10)6-8-3-2-4-9(5-8)11-20-22-23-21-11/h2-5,7H,6H2,1H3,(H,16,18,19)(H,20,21,22,23)
定義日:2023-08-10
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:2-chloranyl-~{N}-methyl-9-[[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine
I9V
I9V
表記:2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid
組成式:C14 H16 Cl N5 O4 S
SMILES:CC(C)(N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O
InChi:InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19)
別名:UK-371804
定義日:2022-06-20
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid
KKO
KKO
表記:(2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide
組成式:C23 H22 Cl2 N4 O3 S
SMILES:COc1ccncc1C(=O)N2CCN([CH](C2)C(=O)NCc3sccc3)c4ccc(Cl)c(Cl)c4
InChi:InChI=1S/C23H22Cl2N4O3S/c1-32-21-6-7-26-13-17(21)23(31)28-8-9-29(15-4-5-18(24)19(25)11-15)20(14-28)22(30)27-12-16-3-2-10-33-16/h2-7,10-11,13,20H,8-9,12,14H2,1H3,(H,27,30)/t20-/m0/s1
定義日:2023-08-15
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:(2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide

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件を2024-07-24に公開中

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