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QB0
QB0
表記:phenylsulfonylcarbamodithioic acid
組成式:C7 H7 N O2 S3
SMILES:SC(=S)N[S](=O)(=O)c1ccccc1
InChi:InChI=1S/C7H7NO2S3/c9-13(10,8-7(11)12)6-4-2-1-3-5-6/h1-5H,(H2,8,11,12)
定義日:2022-10-17
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:phenylsulfonylcarbamodithioic acid
QB6
QB6
表記:3-azanyl-4-oxidanyl-benzenesulfonamide
組成式:C6 H8 N2 O3 S
SMILES:Nc1cc(ccc1O)[S](N)(=O)=O
InChi:InChI=1S/C6H8N2O3S/c7-5-3-4(12(8,10)11)1-2-6(5)9/h1-3,9H,7H2,(H2,8,10,11)
定義日:2022-10-17
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3-azanyl-4-oxidanyl-benzenesulfonamide
QGL
QGL
表記:2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid
組成式:C16 H22 O4
SMILES:CCCC[CH](CC)COC(=O)c1ccccc1C(O)=O
InChi:InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m0/s1
別名:MEHP
定義日:2022-10-28
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid
QOI
QOI
表記:1,3,8-tris(oxidanyl)anthracene-9,10-dione
組成式:C14 H8 O5
SMILES:Oc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChi:InChI=1S/C14H8O5/c15-6-4-8-12(10(17)5-6)14(19)11-7(13(8)18)2-1-3-9(11)16/h1-5,15-17H
定義日:2022-11-10
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:1,3,8-tris(oxidanyl)anthracene-9,10-dione
QOT
QOT
表記:3,8-dimethoxy-1-oxidanyl-anthracene-9,10-dione
組成式:C16 H12 O5
SMILES:COc1cc(O)c2C(=O)c3c(OC)cccc3C(=O)c2c1
InChi:InChI=1S/C16H12O5/c1-20-8-6-10-13(11(17)7-8)16(19)14-9(15(10)18)4-3-5-12(14)21-2/h3-7,17H,1-2H3
定義日:2022-11-10
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3,8-dimethoxy-1-oxidanyl-anthracene-9,10-dione
QP3
QP3
表記:1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione
組成式:C16 H12 O5
SMILES:COc1cc(OC)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChi:InChI=1S/C16H12O5/c1-20-8-6-10-14(12(7-8)21-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3
定義日:2022-11-10
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione
QPF
QPF
表記:1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione
組成式:C15 H10 O5
SMILES:COc1cc(O)cc2C(=O)c3cccc(O)c3C(=O)c12
InChi:InChI=1S/C15H10O5/c1-20-11-6-7(16)5-9-13(11)15(19)12-8(14(9)18)3-2-4-10(12)17/h2-6,16-17H,1H3
定義日:2022-11-10
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione
QPO
QPO
表記:3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione
組成式:C15 H10 O5
SMILES:COc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChi:InChI=1S/C15H10O5/c1-20-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
定義日:2022-11-10
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione
QTX
QTX
表記:~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
組成式:C25 H19 Cl2 N7 O
SMILES:Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(Cl)cc(Cl)c4)nc(nc12)c5cccnc5
InChi:InChI=1S/C25H19Cl2N7O/c1-14-5-6-15(25(35)30-19-10-17(26)9-18(27)11-19)8-21(14)31-23-20-13-29-34(2)24(20)33-22(32-23)16-4-3-7-28-12-16/h3-13H,1-2H3,(H,30,35)(H,31,32,33)
定義日:2022-11-15
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
QU6
QU6
表記:~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
組成式:C26 H23 N7 O2
SMILES:COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)c1
InChi:InChI=1S/C26H23N7O2/c1-16-9-10-17(26(34)29-19-7-4-8-20(13-19)35-3)12-22(16)30-24-21-15-28-33(2)25(21)32-23(31-24)18-6-5-11-27-14-18/h4-15H,1-3H3,(H,29,34)(H,30,31,32)
定義日:2022-11-15
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
QUU
QUU
表記:~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
組成式:C26 H20 F3 N7 O
SMILES:Cn1ncc2c(Nc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)nc(nc12)c5cccnc5
InChi:InChI=1S/C26H20F3N7O/c1-15-8-9-19(32-25(37)16-5-3-7-18(11-16)26(27,28)29)12-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-6-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
定義日:2022-11-15
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
R0O
R0O
表記:4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
組成式:C32 H32 F3 N9 O
SMILES:CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc(nc5n(C)ncc45)c6cccnc6)c3)cc2C(F)(F)F
InChi:InChI=1S/C32H32F3N9O/c1-20-6-7-21(15-27(20)39-29-25-18-37-43(3)30(25)41-28(40-29)22-5-4-10-36-17-22)31(45)38-24-9-8-23(26(16-24)32(33,34)35)19-44-13-11-42(2)12-14-44/h4-10,15-18H,11-14,19H2,1-3H3,(H,38,45)(H,39,40,41)
定義日:2022-11-21
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
R0T
R0T
表記:4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
組成式:C30 H24 F3 N9 O
SMILES:Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5cnc(C)c5)nc(nc12)c6cccnc6
InChi:InChI=1S/C30H24F3N9O/c1-17-6-7-19(29(43)37-22-10-21(30(31,32)33)11-23(12-22)42-15-18(2)35-16-42)9-25(17)38-27-24-14-36-41(3)28(24)40-26(39-27)20-5-4-8-34-13-20/h4-16H,1-3H3,(H,37,43)(H,38,39,40)
定義日:2022-11-21
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
R0X
R0X
表記:~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
組成式:C27 H25 N7 O3
SMILES:COc1cc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)cc(OC)c1
InChi:InChI=1S/C27H25N7O3/c1-16-7-8-17(27(35)30-19-11-20(36-3)13-21(12-19)37-4)10-23(16)31-25-22-15-29-34(2)26(22)33-24(32-25)18-6-5-9-28-14-18/h5-15H,1-4H3,(H,30,35)(H,31,32,33)
定義日:2022-11-21
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
R3K
R3K
表記:pyridine-2,5-dicarboxylic acid
組成式:C7 H5 N O4
SMILES:OC(=O)c1ccc(cn1)C(=O)O
InChi:InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)
定義日:2022-06-15
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:pyridine-2,5-dicarboxylic acid
R3L
R3L
表記:4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
組成式:C26 H23 N7 O
SMILES:Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(C)c4)nc(nc12)c5cccnc5
InChi:InChI=1S/C26H23N7O/c1-16-6-4-8-20(12-16)29-26(34)18-10-9-17(2)22(13-18)30-24-21-15-28-33(3)25(21)32-23(31-24)19-7-5-11-27-14-19/h4-15H,1-3H3,(H,29,34)(H,30,31,32)
定義日:2022-11-23
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
R9H
R9H
表記:Anderson-Evans polyoxometalate (biotin-functionalised)
組成式:C28 H42 Mn Mo6 N6 O28 S2
SMILES:O.O.O.O.O.O.O.O.O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NC34C[O++]56[Mo]78O[Mo]59O[Mo]%10%11O[Mo]%12%13O[Mo]%14%15O[Mo]%16(O7)[O++]%14(C3)[Mn]6%17%18([O++]%10%12C4)[O++]8%16CC(C[O++]9%11%17)(C[O++]%13%15%18)NC(=O)CCC=C[CH]%19SC[CH]%20NC(=O)N[CH]%19%20
InChi:InChI=1S/C14H22N3O5S.C14H20N3O5S.Mn.6Mo.12H2O.6O/c2*18-6-14(7-19,8-20)17-11(21)4-2-1-3-10-12-9(5-23-10)15-13(22)16-12
定義日:2022-11-28
最終更新日:2023-03-03
公開日:2023-03-08
RF6
RF6
表記:4,6-diethylpyrimidin-2-amine
組成式:C8 H13 N3
SMILES:CCc1cc(CC)nc(N)n1
InChi:InChI=1S/C8H13N3/c1-3-6-5-7(4-2)11-8(9)10-6/h5H,3-4H2,1-2H3,(H2,9,10,11)
別名:4,6-bis(ethenyl)pyrimidin-2-amine (precursor)
定義日:2022-11-30
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:4,6-diethylpyrimidin-2-amine
RJU
RJU
表記:Mn-Mo(6)-N(2)-O(24)-C(8) cluster
組成式:C8 H16 Mn Mo6 N2 O24
SMILES:NC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(N)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2
InChi:InChI=1S/2C4H8NO3.Mn.6Mo.18O/c2*5-4(1-6,2-7)3-8
別名:amine-functionalised Anderson-Evans polyoxometalate
定義日:2022-11-30
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:1,1,3,3,15,15,17,17,19,19,21,21-dodecakis(oxidanylidene)-2,4$l^{4},8$l^{4},10$l^{4},14$l^{4},16,18,20,22,23$l^{4},25$l^{4},27-dodecaoxa-9$l^{6}-mangana-1$l^{8},3$l^{8},15$l^{8},17$l^{8},19$l^{8},21$l^{8}-hexamolybdahexadecacyclo[10.10.2.2^{6,15}.1^{3,15}.0^{1,4}.0^{3,14}.0^{4,9}.0^{8,19}.0^{8,21}.0^{9,14}.0^{9,23}.0^{10,17}.0^{10,19}.0^{21,23}.0^{9,25}.0^{17,25}]heptacosane-6,12-diamine
RLD
RLD
表記:2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one
組成式:C24 H22 N4 O2
SMILES:C5CCN(C(c4ccc3c(nc(c2ccc1C(=O)N(C=Cc1c2)C)cn3)c4)=O)CC5
InChi:InChI=1S/C24H22N4O2/c1-27-12-9-16-13-17(5-7-19(16)24(27)30)22-15-25-20-8-6-18(14-21(20)26-22)23(29)28-10-3-2-4-11-28/h5-9,12-15H,2-4,10-11H2,1H3
定義日:2020-02-14
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one
SWU
SWU
表記:(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
組成式:C11 H11 N O4 S
SMILES:CC1=CC(=O)Oc2cc(C[S](N)(=O)=O)ccc12
InChi:InChI=1S/C11H11NO4S/c1-7-4-11(13)16-10-5-8(2-3-9(7)10)6-17(12,14)15/h2-5H,6H2,1H3,(H2,12,14,15)
定義日:2022-12-20
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
SXL
SXL
表記:bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
組成式:C11 H9 F2 N O4 S
SMILES:CC1=CC(=O)Oc2cc(ccc12)C(F)(F)[S](N)(=O)=O
InChi:InChI=1S/C11H9F2NO4S/c1-6-4-10(15)18-9-5-7(2-3-8(6)9)11(12,13)19(14,16)17/h2-5H,1H3,(H2,14,16,17)
定義日:2022-12-20
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
T6B
T6B
表記:[5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone
組成式:C17 H17 N3 O3
SMILES:Cn1ccc2c(ccnc12)c3oc(cc3)C(=O)N4CCOCC4
InChi:InChI=1S/C17H17N3O3/c1-19-7-5-13-12(4-6-18-16(13)19)14-2-3-15(23-14)17(21)20-8-10-22-11-9-20/h2-7H,8-11H2,1H3
別名:1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine
定義日:2022-12-21
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:[5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone
TIE
TIE
表記:(3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
組成式:C26 H28 N6 O S
SMILES:CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn(cc12)c1ccc(C)cc1
InChi:InChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m1/s1
定義日:2022-07-25
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
TIW
TIW
表記:(3S)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
組成式:C26 H28 N6 O S
SMILES:CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn(cc12)c1ccc(C)cc1
InChi:InChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m0/s1
定義日:2022-07-25
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(3S)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide

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件を2024-09-11に公開中

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