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Q0Q
Q0Q
表記:4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
組成式:C16 H14 N6
SMILES:C[CH](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3
InChi:InChI=1S/C16H14N6/c1-11(12-5-3-2-4-6-12)22-9-13(8-21-22)15-14(7-17)16(18)20-10-19-15/h2-6,8-11H,1H3,(H2,18,19,20)/t11-/m1/s1
定義日:2020-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Q0T
Q0T
表記:ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
組成式:C12 H12 N6 O2
SMILES:CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N
InChi:InChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16)
定義日:2020-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
Q0W
Q0W
表記:4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
組成式:C10 H10 N6
SMILES:CCn1cc(cn1)c2ncnc(N)c2C#N
InChi:InChI=1S/C10H10N6/c1-2-16-5-7(4-15-16)9-8(3-11)10(12)14-6-13-9/h4-6H,2H2,1H3,(H2,12,13,14)
定義日:2020-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
Q0Z
Q0Z
表記:5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
組成式:C14 H11 Cl F N5
SMILES:Nc1ncnc(c1Cl)c2cnn(Cc3cccc(F)c3)c2
InChi:InChI=1S/C14H11ClFN5/c15-12-13(18-8-19-14(12)17)10-5-20-21(7-10)6-9-2-1-3-11(16)4-9/h1-5,7-8H,6H2,(H2,17,18,19)
定義日:2020-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
Q1B
Q1B
表記:5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
組成式:C9 H6 F3 N O2
SMILES:FC(F)(F)Oc1ccc2NC(=O)Cc2c1
InChi:InChI=1S/C9H6F3NO2/c10-9(11,12)15-6-1-2-7-5(3-6)4-8(14)13-7/h1-3H,4H2,(H,13,14)
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
Q1E
Q1E
表記:~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
組成式:C13 H19 N7 O3 S
SMILES:CNC(=O)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
InChi:InChI=1S/C13H19N7O3S/c1-14-13(21)4-9-24(22,23)19-7-5-18(6-8-19)12-3-2-11-16-15-10-20(11)17-12/h2-3,10H,4-9H2,1H3,(H,14,21)
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
Q1H
Q1H
表記:1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine
組成式:C13 H10 F3 N3 O
SMILES:Nc1nc2cc(ccc2n1Cc3occc3)C(F)(F)F
InChi:InChI=1S/C13H10F3N3O/c14-13(15,16)8-3-4-11-10(6-8)18-12(17)19(11)7-9-2-1-5-20-9/h1-6H,7H2,(H2,17,18)
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine
Q1K
Q1K
表記:6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
組成式:C10 H14 N6 O2 S
SMILES:C[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
InChi:InChI=1S/C10H14N6O2S/c1-19(17,18)15-6-4-14(5-7-15)10-3-2-9-12-11-8-16(9)13-10/h2-3,8H,4-7H2,1H3
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Q1N
Q1N
表記:(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
組成式:C20 H27 N7 O5 S
SMILES:Cc1cc(CC(=O)N[CH](C[S](=O)(=O)N2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1
InChi:InChI=1S/C20H27N7O5S/c1-15-12-16(32-25-15)13-19(28)24-17(20(29)23-7-5-21)14-33(30,31)27-10-8-26(9-11-27)18-4-2-3-6-22-18/h2-6,12,17,21H,7-11,13-14H2,1H3,(H,23,29)(H,24,28)/b21-5-/t17-/m0/s1
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
Q1Q
Q1Q
表記:(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
組成式:C14 H15 N3
SMILES:N[CH]1CCc2nc(ncc2C1)c3ccccc3
InChi:InChI=1S/C14H15N3/c15-12-6-7-13-11(8-12)9-16-14(17-13)10-4-2-1-3-5-10/h1-5,9,12H,6-8,15H2/t12-/m1/s1
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
3IS
3IS
表記:5-chloranyl-1,3-dihydroindol-2-one
組成式:C8 H6 Cl N O
SMILES:Clc1ccc2NC(=O)Cc2c1
InChi:InChI=1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:5-chloranyl-1,3-dihydroindol-2-one
S9N
S9N
表記:3-(4-fluorophenyl)-1-sulfamoyl-pyrrole-2-carboxylic acid
組成式:C11 H9 F N2 O4 S
SMILES:N[S](=O)(=O)n1ccc(c2ccc(F)cc2)c1C(O)=O
InChi:InChI=1S/C11H9FN2O4S/c12-8-3-1-7(2-4-8)9-5-6-14(19(13,17)18)10(9)11(15)16/h1-6H,(H,15,16)(H2,13,17,18)
定義日:2020-11-12
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:3-(4-fluorophenyl)-1-sulfamoyl-pyrrole-2-carboxylic acid
SL7
SL7
表記:5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid
組成式:C19 H18 N6 O4
SMILES:CN(C)c1noc(n1)c2cccc(CNc3ccc4n[nH]c(C(O)=O)c4c3)c2O
InChi:InChI=1S/C19H18N6O4/c1-25(2)19-21-17(29-24-19)12-5-3-4-10(16(12)26)9-20-11-6-7-14-13(8-11)15(18(27)28)23-22-14/h3-8,20,26H,9H2,1-2H3,(H,22,23)(H,27,28)
定義日:2020-03-11
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid
SLG
SLG
表記:2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
組成式:C24 H17 Cl2 F N2 O3
SMILES:CN(Cc1ccc(F)cc1c2ccc(C(O)=O)c(Cl)c2)C(=O)c3[nH]c4cc(Cl)ccc4c3
InChi:InChI=1S/C24H17Cl2FN2O3/c1-29(23(30)22-9-14-2-5-16(25)10-21(14)28-22)12-15-3-6-17(27)11-19(15)13-4-7-18(24(31)32)20(26)8-13/h2-11,28H,12H2,1H3,(H,31,32)
定義日:2020-03-11
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
SLJ
SLJ
表記:5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid
組成式:C18 H20 N4 O3
SMILES:CCCOc1ncccc1CN(C)c2ccc3n[nH]c(C(O)=O)c3c2
InChi:InChI=1S/C18H20N4O3/c1-3-9-25-17-12(5-4-8-19-17)11-22(2)13-6-7-15-14(10-13)16(18(23)24)21-20-15/h4-8,10H,3,9,11H2,1-2H3,(H,20,21)(H,23,24)
定義日:2020-03-11
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid
SQH
SQH
表記:2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one
組成式:C15 H10 O6
SMILES:Oc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2
InChi:InChI=1S/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H
別名:3',4',7,8-Tetrahydroxyflavone
定義日:2020-05-15
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one
EJR
EJR
表記:N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
組成式:C20 H17 F N6 O
SMILES:Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
InChi:InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24)
定義日:2020-01-08
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:~{N}-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
FJL
FJL
表記:(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxidanylidene-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
組成式:C36 H54 O10
SMILES:CC1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)O[CH]6O[CH]([CH](O)[CH](O)[CH]6O)C(O)=O
InChi:InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1
定義日:2020-05-22
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxidanylidene-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
FZF
FZF
表記:4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C25 H29 N7 O3
SMILES:COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)C(=O)N5CCOCC5
InChi:InChI=1S/C25H29N7O3/c1-34-20-13-16(24(33)32-9-11-35-12-10-32)7-8-19(20)29-25-30-22-21(17(14-26)15-27-22)23(31-25)28-18-5-3-2-4-6-18/h7-8,13,15,18H,2-6,9-12H2,1H3,(H3,27,28,29,30,31)
定義日:2020-07-10
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
FZL
FZL
表記:4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C24 H27 N7 O2
SMILES:COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)N5CCCC5=O
InChi:InChI=1S/C24H27N7O2/c1-33-19-12-17(31-11-5-8-20(31)32)9-10-18(19)28-24-29-22-21(15(13-25)14-26-22)23(30-24)27-16-6-3-2-4-7-16/h9-10,12,14,16H,2-8,11H2,1H3,(H3,26,27,28,29,30)
定義日:2020-07-10
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
FZO
FZO
表記:2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C23 H25 N7 O3
SMILES:COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCOCC4)n2)N5CCCC5=O
InChi:InChI=1S/C23H25N7O3/c1-32-18-11-16(30-8-2-3-19(30)31)4-5-17(18)27-23-28-21-20(14(12-24)13-25-21)22(29-23)26-15-6-9-33-10-7-15/h4-5,11,13,15H,2-3,6-10H2,1H3,(H3,25,26,27,28,29)
定義日:2020-07-10
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
FZR
FZR
表記:4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C17 H20 N8
SMILES:Cn1cc(Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)cn1
InChi:InChI=1S/C17H20N8/c1-25-10-13(9-20-25)22-17-23-15-14(11(7-18)8-19-15)16(24-17)21-12-5-3-2-4-6-12/h8-10,12H,2-6H2,1H3,(H3,19,21,22,23,24)
定義日:2020-07-10
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
G0U
G0U
表記:4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C24 H27 N7 O2
SMILES:COc1cc(ccc1Nc2nc(NCC3CCCC3)c4c([nH]cc4C#N)n2)N5CCCC5=O
InChi:InChI=1S/C24H27N7O2/c1-33-19-11-17(31-10-4-7-20(31)32)8-9-18(19)28-24-29-22(26-13-15-5-2-3-6-15)21-16(12-25)14-27-23(21)30-24/h8-9,11,14-15H,2-7,10,13H2,1H3,(H3,26,27,28,29,30)
定義日:2020-07-14
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
G5C
G5C
表記:2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C19 H19 N7 O2
SMILES:CNc1nc(Nc2ccc(cc2OC)N3CCCC3=O)nc4[nH]cc(C#N)c14
InChi:InChI=1S/C19H19N7O2/c1-21-17-16-11(9-20)10-22-18(16)25-19(24-17)23-13-6-5-12(8-14(13)28-2)26-7-3-4-15(26)27/h5-6,8,10H,3-4,7H2,1-2H3,(H3,21,22,23,24,25)
定義日:2020-07-23
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
HE9
HE9
表記:methyl 3,4-bis(oxidanyl)benzoate
組成式:C8 H8 O4
SMILES:COC(=O)c1ccc(O)c(O)c1
InChi:InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
定義日:2020-12-23
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:methyl 3,4-bis(oxidanyl)benzoate

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