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NQF
NQF
表記:(2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
組成式:C23 H24 N4 O3
SMILES:NC1CCc2cc(cnc2NC1=O)/C=C/C(=O)N(C)Cc1oc2ccccc2c1C
InChi:InChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m1/s1
定義日:2022-04-07
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:(2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
RLO
RLO
表記:(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-quinolin-6-ylprop-2-enyl]oxane-3,4,5-triol
組成式:C18 H21 N O5
SMILES:OC[CH]1O[CH](CC=Cc2ccc3ncccc3c2)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C18H21NO5/c20-10-15-17(22)18(23)16(21)14(24-15)5-1-3-11-6-7-13-12(9-11)4-2-8-19-13/h1-4,6-9,14-18,20-23H,5,10H2/b3-1+/t14-,15-,16-,17-,18-/m1/s1
別名:(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-((E)-3-(quinolin-6-yl)allyl)tetrahydro-2H-pyran-3,4,5-triol
定義日:2022-12-05
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:(2~{R},3~{S},4~{R},5~{S},6~{R})-2-(hydroxymethyl)-6-[(~{E})-3-quinolin-6-ylprop-2-enyl]oxane-3,4,5-triol
A3I
A3I
表記:(4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)benzo[b]naphtho[2,1-h][1]azacyclododecine-16,18(1H,15H)-dione
組成式:C30 H43 N O5
SMILES:CC[CH]1C[C]2(C)C=C(C)[CH](C)C[C]23NC(=O)C(=C3O)C(=O)[C]4(C)[CH](C[CH]1O)C=C[CH]5[CH](O)CCC[CH]45
InChi:InChI=1S/C30H43NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h10-11,13,17-23,32-33,35H,6-9,12,14-15H2,1-5H3,(H,31,36)/t17-,18+,19-,20-,21+,22-,23+,28+,29+,30+/m0/s1
定義日:2022-03-15
最終更新日:2023-02-03
公開日:2023-02-08
YO9
YO9
表記:4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]benzonitrile
組成式:C23 H17 N7 O
SMILES:N#Cc1ccc(cc1)Nc1ncc2NC(=O)N(c2n1)c1c(C)cc(C=CC#N)cc1C
InChi:InChI=1S/C23H17N7O/c1-14-10-17(4-3-9-24)11-15(2)20(14)30-21-19(28-23(30)31)13-26-22(29-21)27-18-7-5-16(12-25)6-8-18/h3-8,10-11,13H,1-2H3,(H,28,31)(H,26,27,29)/b4-3+
定義日:2022-12-06
最終更新日:2023-01-27
公開日:2023-02-01
識別子（ID）:4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]benzonitrile
XRL
XRL
表記:4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile
組成式:C25 H21 N7 O
SMILES:N#Cc1ccc(cc1)Nc1nc2c(NC(=O)CCN2c2c(C)cc(C=CC#N)cc2C)cn1
InChi:InChI=1S/C25H21N7O/c1-16-12-19(4-3-10-26)13-17(2)23(16)32-11-9-22(33)30-21-15-28-25(31-24(21)32)29-20-7-5-18(14-27)6-8-20/h3-8,12-13,15H,9,11H2,1-2H3,(H,30,33)(H,28,29,31)/b4-3+
定義日:2022-12-06
最終更新日:2023-01-27
公開日:2023-02-01
識別子（ID）:4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile
ZJ2
ZJ2
表記:4-[(8-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino]benzonitrile
組成式:C24 H19 N7 O
SMILES:N#Cc1ccc(cc1)Nc1ncc2NC(=O)CN(c2n1)c1c(C)cc(C=CC#N)cc1C
InChi:InChI=1S/C24H19N7O/c1-15-10-18(4-3-9-25)11-16(2)22(15)31-14-21(32)29-20-13-27-24(30-23(20)31)28-19-7-5-17(12-26)6-8-19/h3-8,10-11,13H,14H2,1-2H3,(H,29,32)(H,27,28,30)/b4-3+
定義日:2022-12-06
最終更新日:2023-01-27
公開日:2023-02-01
識別子（ID）:4-[(8-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino]benzonitrile
XF2
XF2
表記:(2E)-2-[(4-chlorophenyl)methylidene]hydrazine-1-carboximidamide
組成式:C8 H9 Cl N4
SMILES:Clc1ccc(/C=N/NC(=N)N)cc1
InChi:InChI=1S/C8H9ClN4/c9-7-3-1-6(2-4-7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/b12-5+
定義日:2022-11-14
最終更新日:2023-01-27
公開日:2023-02-01
識別子（ID）:(2E)-2-[(4-chlorophenyl)methylidene]hydrazine-1-carboximidamide
PKH
PKH
表記:~{N}-[(1~{R},2~{R},4~{S},7~{E})-7-[azanyl(sulfanyl)methylidene]-7$l^{4}-azabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-(6-cyclopropylpyrazin-2-yl)benzamide
組成式:C21 H23 Cl N5 O S
SMILES:N/C(S)=[N+]1/C2CC(NC(=O)c3ccc(cc3Cl)c3cncc(n3)C3CC3)C1CC2
InChi:InChI=1S/C21H22ClN5OS/c22-15-7-12(18-10-24-9-17(25-18)11-1-2-11)3-5-14(15)20(28)26-16-8-13-4-6-19(16)27(13)21(23)29/h3,5,7,9-11,13,16,19H,1-2,4,6,8H2,(H3,23,26,28,29)/p+1/t13-,16+,19+/m0/s1
定義日:2022-05-26
最終更新日:2023-01-27
公開日:2023-02-01
識別子（ID）:(1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(4M)-2-chloro-4-(6-cyclopropylpyrazin-2-yl)benzene-1-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium
IJB
IJB
表記:4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid
組成式:C16 H12 N2 O3
SMILES:Nc1ccc2c(NC(=O)C2=Cc3ccc(cc3)C(O)=O)c1
InChi:InChI=1S/C16H12N2O3/c17-11-5-6-12-13(15(19)18-14(12)8-11)7-9-1-3-10(4-2-9)16(20)21/h1-8H,17H2,(H,18,19)(H,20,21)/b13-7+
定義日:2022-03-22
最終更新日:2023-01-27
公開日:2023-02-01
識別子（ID）:4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid
ILJ
ILJ
表記:(E)-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium
組成式:C34 H43 Cl N3 O5 Si
SMILES:C[NH+]=C1C=CC2=C(c3cc(ccc3C(O)=O)C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(C)C2=C1
InChi:InChI=1S/C34H42ClN3O5Si/c1-37-25-10-13-28-31(22-25)44(2,3)30-21-24(36)9-12-27(30)32(28)29-20-23(8-11-26(29)34(40)41)33(39)38-15-17-43-19-18-42-16-7-5-4-6-14-35/h8-13,20-22H,4-7,14-19,36H2,1-3H3,(H,38,39)(H,40,41)/p+1/b37-25+
別名:HaloTag with TRaQ-G-ctrl ligand
定義日:2022-03-31
最終更新日:2023-01-27
公開日:2023-02-01
識別子（ID）:(~{E})-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium
RH6
RH6
表記:(2E)-3-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]prop-2-enal, bound form
組成式:C16 H19 N O2
SMILES:CCN(CC)c1ccc2C=C(C=CC)C(=O)Oc2c1
InChi:InChI=1S/C16H19NO2/c1-4-7-13-10-12-8-9-14(17(5-2)6-3)11-15(12)19-16(13)18/h4,7-11H,5-6H2,1-3H3/b7-4+
定義日:2022-06-23
最終更新日:2023-01-27
公開日:2023-02-01
識別子（ID）:7-(diethylamino)-3-[(1E)-prop-1-en-1-yl]-2H-1-benzopyran-2-one
KO0
KO0
表記:Himbacine
組成式:C22 H35 N O2
SMILES:C[CH]1CCC[CH](C=C[CH]2[CH]3CCCC[CH]3C[CH]4[CH]2[CH](C)OC4=O)N1C
InChi:InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1
別名:(3S,3aR,4S,4R,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
定義日:2022-05-31
最終更新日:2023-01-20
公開日:2023-01-25
識別子（ID）:(3~{S},3~{a}~{R},4~{S},4~{a}~{R},8~{a}~{R},9~{a}~{S})-4-[(~{E})-2-[(2~{R},6~{S})-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3~{a},4,4~{a},5,6,7,8,8~{a},9,9~{a}-decahydro-3~{H}-benzo[f][2]benzofuran-1-one
5Z6
5Z6
表記:4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxidanylidene-prop-1-enyl]benzoic acid
組成式:C24 H28 O3
SMILES:CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C=Cc2ccc(cc2)C(O)=O
InChi:InChI=1S/C24H28O3/c1-23(2,3)19-13-18(14-20(15-19)24(4,5)6)21(25)12-9-16-7-10-17(11-8-16)22(26)27/h7-15H,1-6H3,(H,26,27)/b12-9+
定義日:2022-02-04
最終更新日:2023-01-20
公開日:2023-01-25
識別子（ID）:4-[(~{E})-3-(3,5-di~{tert}-butylphenyl)-3-oxidanylidene-prop-1-enyl]benzoic acid
1KI
1KI
表記:2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
組成式:C21 H22 Br F N2 O2 S
SMILES:CN(CCOCCF)c1cc2sc(C=Cc3ccc(O)c(Br)c3)nc2cc1C
InChi:InChI=1S/C21H22BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,26H,7-10H2,1-2H3/b6-4+
定義日:2022-01-24
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
32N
32N
表記:(1S)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1R,4S)-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
組成式:C40 H56 O3
SMILES:CC(=CC=CC=C(C)C=CC=C(CO)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C
InChi:InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,23-21+,29-14+,30-15+,31-17+,34-19-/t35-,36+,37+/m1/s1
定義日:2021-07-09
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:(1~{S})-4-[(1~{E},3~{Z},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1~{R},4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
O89
O89
表記:4-[(~{E})-(3,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-~{N},~{N}-dimethyl-aniline
組成式:C18 H20 N3 S
SMILES:CN(C)c1ccc(cc1)C=Nc2sc3cc(C)ccc3[n+]2C
InChi:InChI=1S/C18H20N3S/c1-13-5-10-16-17(11-13)22-18(21(16)4)19-12-14-6-8-15(9-7-14)20(2)3/h5-12H,1-4H3/q+1
定義日:2022-08-30
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:4-[(~{E})-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)iminomethyl]-~{N},~{N}-dimethyl-aniline
IZU
IZU
表記:[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid
組成式:C32 H57 O8 P
SMILES:C[CH](CCO[P](O)(=O)C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C32H57O8P/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-10-18-27(6)19-20-39-41(37,38)22-29-31(35)32(36)30(34)28(21-33)40-29/h11,13,15,17,27-36H,7-10,12,14,16,18-22H2,1-6H3,(H,37,38)/b24-13+,25-15-,26-17+/t27-,28+,29-,30+,31+,32-/m0/s1
定義日:2022-04-22
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid
IZY
IZY
表記:[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
組成式:C31 H55 O9 P
SMILES:C[CH](CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26-,27+,28+,29-,30-,31-/m0/s1
定義日:2022-04-22
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
OA9
OA9
表記:Mesaconyl Coenzme A
組成式:C26 H40 N7 O19 P3 S
SMILES:CC(=CC(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1
別名:(~{E})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid
定義日:2022-09-01
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(~{E})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid
OOX
OOX
表記:14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one
組成式:C18 H21 N O4
SMILES:O=C1CCC2(O)C3Cc4ccc(OC)c5OC1C2(CCN3C)c54
InChi:InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
別名:Oxycodone
定義日:2022-03-04
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one
OX0
OX0
表記:(10R)-4-[(4-chlorophenyl)methyl]-7-[(3-ethynylphenyl)methyl]-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one
組成式:C25 H23 Cl N4 O
SMILES:Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#C)c3)CC=2C1=O
InChi:InChI=1S/C25H23ClN4O/c1-2-18-4-3-5-20(14-18)15-28-12-10-23-22(17-28)24(31)30(25-27-11-13-29(23)25)16-19-6-8-21(26)9-7-19/h1,3-9,14H,10-13,15-17H2
定義日:2022-05-18
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(10R)-4-[(4-chlorophenyl)methyl]-7-[(3-ethynylphenyl)methyl]-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one
PJF
PJF
表記:3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile
組成式:C24 H22 Cl N5 O
SMILES:Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
InChi:InChI=1S/C24H22ClN5O/c25-20-6-4-17(5-7-20)15-30-23(31)21-16-28(14-19-3-1-2-18(12-19)13-26)10-8-22(21)29-11-9-27-24(29)30/h1-7,12H,8-11,14-16H2
定義日:2022-05-26
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile
XYU
XYU
表記:(3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
組成式:C51 H81 N O13
SMILES:OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(O)C1)CCC2C
InChi:InChI=1S/C51H81NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-44,46-47,53-54,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,41-,42+,43+,44-,46-,47+,51-/m1/s1
定義日:2022-12-14
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:(3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
XZ3
XZ3
表記:(3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
組成式:C52 H83 N O13
SMILES:OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(OC)C1)CCC2C
InChi:InChI=1S/C52H83NO13/c1-31-17-13-12-14-18-32(2)42(61-8)29-39-22-20-37(7)52(60,66-39)49(57)50(58)53-24-16-15-19-40(53)51(59)65-44(34(4)27-38-21-23-41(54)45(28-38)63-10)30-43(62-9)33(3)26-36(6)47(56)48(64-11)46(55)35(5)25-31/h12-14,17-18,26,31,33-35,37-45,47-48,54,56,60H,15-16,19-25,27-30H2,1-11H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40+,41-,42+,43-,44+,45-,47-,48+,52-/m1/s1
定義日:2022-12-14
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:(3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
WJ6
WJ6
表記:1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide
組成式:C44 H51 N13 O7
SMILES:Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(C(N)=O)c3oc(C)cc3c2n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(cc(OCCCN3CCOCC3)c21)C(N)=O
InChi:InChI=1S/C44H51N13O7/c1-6-56-33(19-25(3)51-56)41(60)49-43-48-32-24-30(40(46)59)38-29(21-27(5)64-38)36(32)54(43)12-8-9-13-55-37-31(47-44(55)50-42(61)34-20-26(4)52-57(34)7-2)22-28(39(45)58)23-35(37)63-16-10-11-53-14-17-62-18-15-53/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b9-8+
定義日:2022-09-13
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide

222415

件を2024-07-10に公開中

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