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Bosutinib (SKI-606)CAS号 : 380843-75-4(DMSO)分子式: C26H29Cl2N5O3 分子量: 530.45SMILES: COC1=C(Cl)C=C(Cl)C(=C1)NC2=C(C=NC3=CC(=C(OC)C=C23)OCCCN4CCN(C)CC4)C#N
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Agerafenib (RXDX-105)CAS号 : 1188910-76-0(DMSO)分子式: C24H22F3N5O5 分子量: 517.46SMILES: COC1=CC2=NC=NC(=C2C=C1OC)OC3=CC(=CC=C3)NC(=O)NC4=NOC(=C4)C(C)(C)C(F)(F)F
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Dasatinib (BMS-354825)CAS号 : 302962-49-8(DMSO)分子式: C22H26ClN7O2S 分子量: 488.01SMILES: CC1=NC(=CC(=N1)N2CCN(CCO)CC2)NC3=NC=C(S3)C(=O)NC4=C(Cl)C=CC=C4C
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Foretinib (GSK1363089)CAS号 : 849217-64-7(DMSO)分子式: C34H34F2N4O6 分子量: 632.65SMILES: COC1=CC2=C(C=C1OCCCN3CCOCC3)N=CC=C2OC4=C(F)C=C(NC(=O)C5(CC5)C(=O)NC6=CC=C(F)C=C6)C=C4
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Ponatinib (AP24534)CAS号 : 943319-70-8(DMSO)分子式: C29H27F3N6O 分子量: 532.56SMILES: CN1CCN(CC1)CC2=C(C=C(NC(=O)C3=CC(=C(C)C=C3)C#CC4=CN=C5C=CC=N[N]45)C=C2)C(F)(F)F
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达鲁舍替CAS号 : 827318-97-8(DMSO)分子式: C26H30N6O3 分子量: 474.55SMILES: COC(C(=O)N1CC2=C(C1)C(=N[NH]2)NC(=O)C3=CC=C(C=C3)N4CCN(C)CC4)C5=CC=CC=C5
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DorsomorphinCAS号 : 866405-64-3分子式: C24H25N5O 分子量: 399.49IUPAC Name: 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidineSMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC=C5)N=C3InChIKey: XHBVYDAKJHETMP-UHFFFAOYSA-NInChI: InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
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1-((3-Bromo-4-methoxyphenyl)sulfonyl)-4-methylpiperidineCAS号 : 443668-51-7 Compound CID : 846306分子式: C13H18BrNO3S 分子量: 348.26IUPAC Name: 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidineSMILES: CC1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OC)BrInChIKey: WUFYBGATQFSDDE-UHFFFAOYSA-NInChI: InChI=1S/C13H18BrNO3S/c1-10-5-7-15(8-6-10)19(16,17)11-3-4-13(18-2)12(14)9-11/h3-4,9-10H,5-8H2,1-2H3
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1-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolineCompound CID : 778296分子式: C17H19NO4S 分子量: 333.4IUPAC Name: 1-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolineSMILES: COC1=CC(=C(C=C1)OC)S(=O)(=O)N2CCCC3=CC=CC=C32InChIKey: WFUWHYHLVVRLEJ-UHFFFAOYSA-NInChI: InChI=1S/C17H19NO4S/c1-21-14-9-10-16(22-2)17(12-14)23(19,20)18-11-5-7-13-6-3-4-8-15(13)18/h3-4,6,8-10,12H,5,7,11H2,1-2H3
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1-(2,4-Dimethylphenyl)-4-piperidin-1-ylsulfonylpiperazineCAS号 : 692762-00-8 Compound CID : 701237分子式: C17H27N3O2S 分子量: 337.5IUPAC Name: 1-(2,4-dimethylphenyl)-4-piperidin-1-ylsulfonylpiperazineSMILES: CC1=CC(=C(C=C1)N2CCN(CC2)S(=O)(=O)N3CCCCC3)CInChIKey: WPBRWZIGDANJAJ-UHFFFAOYSA-NInChI: InChI=1S/C17H27N3O2S/c1-15-6-7-17(16(2)14-15)18-10-12-20(13-11-18)23(21,22)19-8-4-3-5-9-19/h6-7,14H,3-5,8-13H2,1-2H3
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1-(2-Methoxy-4-methylphenyl)sulfonylazepaneCAS号 : 333746-11-5 Compound CID : 567073分子式: C14H21NO3S 分子量: 283.39IUPAC Name: 1-(2-methoxy-4-methylphenyl)sulfonylazepaneSMILES: CC1=CC(=C(C=C1)S(=O)(=O)N2CCCCCC2)OCInChIKey: OSMYTXDDDRZWAT-UHFFFAOYSA-NInChI: InChI=1S/C14H21NO3S/c1-12-7-8-14(13(11-12)18-2)19(16,17)15-9-5-3-4-6-10-15/h7-8,11H,3-6,9-10H2,1-2H3
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1-(4-Chloro-3-methoxyphenyl)sulfonylazepaneCAS号 : 409357-20-6 Compound CID : 566595分子式: C13H18ClNO3S 分子量: 303.81IUPAC Name: 1-(4-chloro-3-methoxyphenyl)sulfonylazepaneSMILES: COC1=C(C=CC(=C1)S(=O)(=O)N2CCCCCC2)ClInChIKey: VFGFTDOTXGPWKW-UHFFFAOYSA-NInChI: InChI=1S/C13H18ClNO3S/c1-18-13-10-11(6-7-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3
