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Erlotinib (OSI-774)CAS号 : 183321-74-6(DMSO)分子式: C22H23N3O4 分子量: 393.44SMILES: COCCOC1=C(OCCOC)C=C2C(=NC=NC2=C1)NC3=CC=CC(=C3)C#C
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Ibrutinib (PCI-32765)CAS号 : 936563-96-1(DMSO)分子式: C25H24N6O2 分子量: 440.5SMILES: NC1=C2C(=NC=N1)[N](N=C2C3=CC=C(OC4=CC=CC=C4)C=C3)C5CCCN(C5)C(=O)C=C
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PD168393CAS号 : 194423-15-9(DMSO)分子式: C17H13BrN4O 分子量: 369.22SMILES: BrC1=CC(=CC=C1)NC2=NC=NC3=CC=C(NC(=O)C=C)C=C23
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Sapitinib (AZD8931)CAS号 : 848942-61-0(DMSO)分子式: C23H25ClFN5O3 分子量: 473.93SMILES: CNC(=O)CN1CCC(CC1)OC2=C(OC)C=C3N=CN=C(NC4=C(F)C(=CC=C4)Cl)C3=C2
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VarlitinibCAS号 : 845272-21-1(DMSO)分子式: C22H19ClN6O2S 分子量: 466.94SMILES: CC1COC(=N1)NC2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(OCC5=NC=CS5)C=C4)Cl
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波齐奥替尼（HM781-36B）CAS号 : 1092364-38-9(DMSO)分子式: C23H21Cl2FN4O3 分子量: 491.34SMILES: COC1=CC2=C(C=C1OC3CCN(CC3)C(=O)C=C)C(=NC=N2)NC4=CC=C(Cl)C(=C4F)Cl
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达科替尼（PF-00299804）CAS号 : 1110813-31-4(DMSO)分子式: C24H25ClFN5O2 分子量: 469.94SMILES: COC1=C(NC(=O)/C=C/CN2CCCCC2)C=C3C(=NC=NC3=C1)NC4=CC(=C(F)C=C4)Cl
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阿卡拉布替尼（ACP-196）CAS号 : 1420477-60-6(DMSO)分子式: C26H23N7O2 分子量: 465.51SMILES: CC#CC(=O)N1CCCC1C2=NC(=C3[N]2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5
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AMG 333CAS号 : 1416799-28-4分子式: C20H12F5N3O4 分子量: 453.33IUPAC Name: 6-[[(S)-(3-fluoropyridin-2-yl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acidSMILES: C1=CC(=C(N=C1)C(C2=CC(=C(C=C2)OC(F)(F)F)F)NC(=O)C3=NC=C(C=C3)C(=O)O)FInChIKey: QEBYISWYMFIXOZ-INIZCTEOSA-NInChI: InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1
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AfatinibCAS号 : 439081-18-2分子式: C24H25ClFN5O3 分子量: 485.94IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamideSMILES: CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-NInChI: InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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BDTX-189CAS号 : 2414572-47-5分子式: C29H29ClN6O4 分子量: 561.03IUPAC Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamideSMILES: C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)OCCN5CCOCC5InChIKey: HIBPKFXWOPYJPZ-UHFFFAOYSA-NInChI: InChI=1S/C29H29ClN6O4/c1-2-28(37)35-25-16-22-24(17-27(25)39-14-11-36-9-12-38-13-10-36)32-19-33-29(22)34-20-6-7-26(23(30)15-20)40-18-21-5-3-4-8-31-21/h2-8,15-17,19H,1,9-14,18H2,(H,35,37)(H,32,33,34)
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CapsazepineCAS号 : 138977-28-3分子式: C19H21ClN2O2S 分子量: 376.9IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamideSMILES: C1CC2=CC(=C(C=C2CN(C1)C(=S)NCCC3=CC=C(C=C3)Cl)O)OInChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-NInChI: InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)
