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小分子和化合物库
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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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GW843682X,PLK1和PLK3的抑制剂CAS号 : 660868-91-7 Compound CID : 9826308分子式: C22H18F3N3O4S 分子量: 477.46IUPAC Name: 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamideSMILES: COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=CC=C4C(F)(F)F)OCInChIKey: JSKUWFIZUALZLX-UHFFFAOYSA-NInChI: InChI=1S/C22H18F3N3O4S/c1-30-16-7-14-15(8-17(16)31-2)28(11-27-14)19-9-18(20(33-19)21(26)29)32-10-12-5-3-4-6-13(12)22(23,24)25/h3-9,11H,10H2,1-2H3,(H2,26,29)
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GS-9620,Toll-Like Receptor-7（TLR-7）激动剂CAS号 : 1228585-88-3 Compound CID : 46241268分子式: C22H30N6O2 分子量: 410.51IUPAC Name: 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-oneSMILES: CCCCOC1=NC(=C2C(=N1)N(CC(=O)N2)CC3=CC=CC(=C3)CN4CCCC4)NInChIKey: VFOKSTCIRGDTBR-UHFFFAOYSA-NInChI: InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
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SM 324405,TLR7激动剂CAS号 : 677773-91-0 Compound CID : 23079483分子式: C19H23N5O4 分子量: 385.42IUPAC Name: methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetateSMILES: CCCCOC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=CC(=C3)CC(=O)OC)NInChIKey: MXILFZWMVNDOIZ-UHFFFAOYSA-NInChI: InChI=1S/C19H23N5O4/c1-3-4-8-28-18-22-16(20)15-17(23-18)24(19(26)21-15)11-13-7-5-6-12(9-13)10-14(25)27-2/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,21,26)(H2,20,22,23)
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类似Toll的受体7配体IICAS号 : 226907-52-4 Compound CID : 10018576分子式: C15H17N5O3 分子量: 315.33IUPAC Name: 6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-oneSMILES: COCCOC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=CC=C3)NInChIKey: YYCDGEZXHXHLGW-UHFFFAOYSA-NInChI: InChI=1S/C15H17N5O3/c1-22-7-8-23-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)(H2,16,18,19)
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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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Cediranib (AZD2171)CAS号 : 288383-20-0(DMSO)分子式: C25H27FN4O3 分子量: 450.51SMILES: COC1=C(OCCCN2CCCC2)C=C3N=CN=C(OC4=C(F)C5=C([NH]C(=C5)C)C=C4)C3=C1
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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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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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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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KW-2449CAS号 : 1000669-72-6(DMSO)分子式: C20H20N4O 分子量: 332.4SMILES: O=C(N1CCNCC1)C2=CC=C(C=C2)/C=C/C3=N[NH]C4=C3C=CC=C4
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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
