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克唑替尼CAS号 : 877399-52-5分子式: C21H22Cl2FN5O 分子量: 450.34IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amineSMILES: CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)NInChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-NInChI: InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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Crizotinib (PF-02341066)CAS号 : 877399-52-5分子式: C21H22Cl2FN5O 分子量: 450.34IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amineSMILES: CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)NInChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-NInChI: InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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Entrectinib (RXDX-101)CAS号 : 1108743-60-7(DMSO)分子式: C31H34F2N6O2 分子量: 560.64SMILES: CN1CCN(CC1)C2=CC=C(C(=O)NC3=N[NH]C4=C3C=C(CC5=CC(=CC(=C5)F)F)C=C4)C(=C2)NC6CCOCC6
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GSK1838705ACAS号 : 1116235-97-2(DMSO)分子式: C27H29FN8O3 分子量: 532.57SMILES: CNC(=O)C1=C(F)C=CC=C1NC2=C3C=C[NH]C3=NC(=N2)NC4=C(OC)C=C5CCN(C(=O)CN(C)C)C5=C4
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TAE226 (NVP-TAE226)CAS号 : 761437-28-9(DMSO)分子式: C23H25ClN6O3 分子量: 468.94SMILES: CNC(=O)C1=C(NC2=C(Cl)C=NC(=N2)NC3=C(OC)C=C(C=C3)N4CCOCC4)C=CC=C1
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TAE684 (NVP-TAE684)CAS号 : 761439-42-3(DMSO)分子式: C30H40ClN7O3S 分子量: 614.2SMILES: COC1=C(NC2=NC=C(Cl)C(=N2)NC3=C(C=CC=C3)[S](=O)(=O)C(C)C)C=CC(=C1)N4CCC(CC4)N5CCN(C)CC5
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劳拉替尼CAS号 : 1454846-35-5(DMSO)分子式: C21H19FN6O2 分子量: 406.41SMILES: CC1OC2=C(N)N=CC(=C2)C3=C(C#N)[N](C)N=C3CN(C)C(=O)C4=C1C=C(F)C=C4
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硝苯地平CAS号 : 21829-25-4(DMSO)分子式: C17H18N2O6 分子量: 346.33SMILES: COC(=O)C1=C(C)NC(=C(C1C2=C(C=CC=C2)[N+]([O-])=O)C(=O)OC)C
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贝扎替尼(TSR-011)CAS号 : 1357920-84-3 Compound CID : 57345941分子式: C33H44FN5O3 分子量: 577.73IUPAC Name: 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamideSMILES: CC(C)NC(=O)C1CCC(CC1)N2C3=C(C=CC(=C3)CN4CCC(CC4)C(C)(C)O)N=C2NC(=O)C5=CC=C(C=C5)FInChIKey: WSTUJEXAPHIEIM-UHFFFAOYSA-NInChI: InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)
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GilteritinibCAS号 : 1254053-43-4 Compound CID : 49803313分子式: C29H44N8O3 分子量: 552.7115IUPAC Name: 6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamideSMILES: CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)OC)NC5CCOCC5InChIKey: GYQYAJJFPNQOOW-UHFFFAOYSA-NInChI: InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
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克唑替尼CAS号 : 877399-52-5分子式: C21H22Cl2FN5O 分子量: 450.34IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amineSMILES: CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)NInChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-NInChI: InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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硝苯地平CAS号 : 21829-25-4 Compound CID : 4485分子式: C17H18N2O6 分子量: 346.33IUPAC Name: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateSMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OCInChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-NInChI: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
