JAK
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奥拉替尼马来酸盐CAS号 : 1640292-55-2 Compound CID : 44631937分子式: C19H27N5O6S 分子量: 453.51IUPAC Name: (Z)-but-2-enedioic acid;N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamideSMILES: CNS(=O)(=O)CC1CCC(CC1)N(C)C2=NC=NC3=C2C=CN3.C(=CC(=O)O)C(=O)OInChIKey: VQIGDTLRBSNOBV-BTJKTKAUSA-NInChI: InChI=1S/C15H23N5O2S.C4H4O4/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15;5-3(6)1-2-4(7)8/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-
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FM-381CAS号 : 2226521-65-7 Compound CID : 122197584分子式: C24H24N6O2 分子量: 428.49IUPAC Name: (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamideSMILES: CN(C)C(=O)C(=CC1=CC=C(O1)C2=NC3=CN=C4C(=C3N2C5CCCCC5)C=CN4)C#NInChIKey: GJMZWYLOARVASY-NTCAYCPXSA-NInChI: InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12+
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Abrocitinib (PF-04965842)CAS号 : 1622902-68-4 Compound CID : 78323835分子式: C14H21N5O2S 分子量: 323.41IUPAC Name: N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamideSMILES: CCCS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3InChIKey: IUEWXNHSKRWHDY-UHFFFAOYSA-NInChI: InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)
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PF-06700841CAS号 : 1883299-62-4 Compound CID : 118878093分子式: C18H21F2N7O 分子量: 389.4IUPAC Name: [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanoneSMILES: CN1C=C(C=N1)NC2=NC=CC(=N2)N3CC4CCC(C3)N4C(=O)C5CC5(F)FInChIKey: BUWBRTXGQRBBHG-MJBXVCDLSA-NInChI: InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1
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德克拉维替尼(BMS-986165)CAS号 : 1609392-27-9 Compound CID : 134821691分子式: C20H19D3N8O3 分子量: 425.46IUPAC Name: 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamideSMILES: CNC(=O)C1=NN=C(C=C1NC2=CC=CC(=C2OC)C3=NN(C=N3)C)NC(=O)C4CC4InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-NInChI: InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)/i1D3
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AT9283CAS号 : 896466-04-9 Compound CID : 135398495分子式: C19H23N7O2 分子量: 381.43IUPAC Name: 1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ureaSMILES: C1CC1NC(=O)NC2=C(NN=C2)C3=NC4=C(N3)C=C(C=C4)CN5CCOCC5InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-NInChI: InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
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阿罗西替尼(PF-04965842)CAS号 : 1622902-68-4 Compound CID : 78323835分子式: C14H21N5O2S 分子量: 323.41IUPAC Name: N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamideSMILES: CCCS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3InChIKey: IUEWXNHSKRWHDY-UHFFFAOYSA-NInChI: InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)
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Atractylenolide ICAS号 : 73069-13-3 Compound CID : 5321018分子式: C15H18O2 分子量: 230.3IUPAC Name: (4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-oneSMILES: CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)CInChIKey: ZTVSGQPHMUYCRS-SWLSCSKDSA-NInChI: InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1
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AMG-47aCAS号 : 882663-88-9 Compound CID : 16086114分子式: C29H28F3N5O2 分子量: 535.56IUPAC Name: 4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamideSMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC4=CN=C(N=C4C=C3)NCCN5CCOCC5InChIKey: DVRSTRMZTAPMKO-UHFFFAOYSA-NInChI: InChI=1S/C29H28F3N5O2/c1-19-5-6-21(27(38)35-24-4-2-3-23(17-24)29(30,31)32)16-25(19)20-7-8-26-22(15-20)18-34-28(36-26)33-9-10-37-11-13-39-14-12-37/h2-8,15-18H,9-14H2,1H3,(H,35,38)(H,33,34,36)
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磷酸巴瑞西替尼CAS号 : 1187595-84-1 Compound CID : 44231848分子式: C16H20N7O6PS 分子量: 469.41IUPAC Name: 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;phosphoric acidSMILES: CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)OInChIKey: FBPOWTFFUBBKBB-UHFFFAOYSA-NInChI: InChI=1S/C16H17N7O2S.H3O4P/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14;1-5(2,3)4/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20);(H3,1,2,3,4)
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BMS 911543CAS号 : 1271022-90-2 Compound CID : 50922691分子式: C23H28N8O 分子量: 432.53IUPAC Name: N,N-dicyclopropyl-7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamideSMILES: CCN1C(=CC2=C3C(=C(N=C21)NC4=NN(C(=C4)C)C)N=CN3C)C(=O)N(C5CC5)C6CC6InChIKey: JCINBYQJBYJGDM-UHFFFAOYSA-NInChI: InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)