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依鲁替尼 (PCI-32765)CAS号 : 936563-96-1 Compound CID : 24821094分子式: C25H24N6O2 分子量: 440.5IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-oneSMILES: C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)NInChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-NInChI: InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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普纳替尼 (AP24534)CAS号 : 943319-70-8 Compound CID : 24826799分子式: C29H27F3N6O 分子量: 532.57IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamideSMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-NInChI: InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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R406（游离碱）CAS号 : 841290-80-0 Compound CID : 11213558分子式: C22H23FN6O5 分子量: 470.45IUPAC Name: 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-oneSMILES: CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)CInChIKey: NHHQJBCNYHBUSI-UHFFFAOYSA-NInChI: InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
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JMV 449,Bcr-Abl/Lyn酪氨酸激酶的有效双重抑制剂CAS号 : 859212-16-1 Compound CID : 11387605分子式: C30H31F3N8O 分子量: 576.62IUPAC Name: 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamideSMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CCC(C3)N(C)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CN=C5InChIKey: ZGBAJMQHJDFTQJ-DEOSSOPVSA-NInChI: InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
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伯舒替尼 (SKI-606)CAS号 : 380843-75-4 Compound CID : 5328940分子式: C26H29Cl2N5O3 分子量: 530.45IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrileSMILES: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OCInChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-NInChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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达沙替尼CAS号 : 302962-49-8分子式: C22H26ClN7O2S 分子量: 488.01IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamideSMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCOInChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-NInChI: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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AN-2728,PDE4和cytokine释放抑制剂CAS号 : 906673-24-3 Compound CID : 44591583分子式: C14H10BNO3 分子量: 251.05IUPAC Name: 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrileSMILES: B1(C2=C(CO1)C=C(C=C2)OC3=CC=C(C=C3)C#N)OInChIKey: USZAGAREISWJDP-UHFFFAOYSA-NInChI: InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2
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BMS202（PD-1 / PD-L1抑制剂2）CAS号 : 1675203-84-5 Compound CID : 117951478分子式: C25H29N3O3 分子量: 419.5IUPAC Name: N-[2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]pyridin-3-yl]methylamino]ethyl]acetamideSMILES: CC1=C(C=CC=C1C2=CC=CC=C2)COC3=NC(=C(C=C3)CNCCNC(=O)C)OCInChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-NInChI: InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29)
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Acalabrutinib (ACP-196)CAS号 : 1420477-60-6 Compound CID : 71226662分子式: C26H23N7O2 分子量: 465.51IUPAC Name: 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamideSMILES: CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-NInChI: InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1
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BMS-1166CAS号 : 1818314-88-3 Compound CID : 118434635分子式: C36H33ClN2O7 分子量: 641.11IUPAC Name: (2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acidSMILES: CC1=C(C=CC=C1C2=CC3=C(C=C2)OCCO3)COC4=C(C=C(C(=C4)OCC5=CC(=CC=C5)C#N)CN6CC(CC6C(=O)O)O)ClInChIKey: QBXVXKRWOVBUDB-GRKNLSHJSA-NInChI: InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42)/t28-,31-/m1/s1
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R406 (free base)CAS号 : 841290-80-0 Compound CID : 11213558分子式: C22H23FN6O5 分子量: 470.45IUPAC Name: 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-oneSMILES: CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)CInChIKey: NHHQJBCNYHBUSI-UHFFFAOYSA-NInChI: InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
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BMS-8CAS号 : 1675201-90-7 Compound CID : 117941742分子式: C27H28BrNO3 分子量: 494.42IUPAC Name: 1-[[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acidSMILES: CC1=C(C=CC=C1C2=CC=CC=C2)COC3=C(C=C(C=C3)CN4CCCCC4C(=O)O)BrInChIKey: QRXBPPWUGITQLE-UHFFFAOYSA-NInChI: InChI=1S/C27H28BrNO3/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-32-26-14-13-20(16-24(26)28)17-29-15-6-5-12-25(29)27(30)31/h2-4,7-11,13-14,16,25H,5-6,12,15,17-18H2,1H3,(H,30,31)
