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小分子和化合物库
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PP2,Src和RIP2激酶抑制剂CAS号 : 172889-27-9 Compound CID : 4878分子式: C15H16ClN5 分子量: 301.77IUPAC Name: 1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amineSMILES: CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)Cl)NInChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-NInChI: InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
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茶苯海明分子式: C17H21NO · C7H7ClN4O2 分子量: 469.96IUPAC Name: 2-benzhydryloxy-N,N-dimethylethanamine;8-chloro-1,3-dimethyl-7H-purine-2,6-dioneSMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2InChIKey: NFLLKCVHYJRNRH-UHFFFAOYSA-NInChI: InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10)
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VU 0467485,M4受体的正变构调节剂CAS号 : 1451994-10-7 Compound CID : 89777239分子式: C17H17FN4O2S 分子量: 360.41IUPAC Name: 5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamideSMILES: CC1=C(N=NC2=C1C(=C(S2)C(=O)NCC3=CC(=C(C=C3)OC)F)N)CInChIKey: VFNHDIWHQGVWLL-UHFFFAOYSA-NInChI: InChI=1S/C17H17FN4O2S/c1-8-9(2)21-22-17-13(8)14(19)15(25-17)16(23)20-7-10-4-5-12(24-3)11(18)6-10/h4-6H,7,19H2,1-3H3,(H,20,23)
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D，L-三苯甲基盐酸盐CAS号 : 58947-95-8 Compound CID : 66007分子式: C20H32ClNO 分子量: 337.93IUPAC Name: 1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrochlorideSMILES: C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O.ClInChIKey: QDWJJTJNXAKQKD-UHFFFAOYSA-NInChI: InChI=1S/C20H31NO.ClH/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2;1H
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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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Dovitinib (TKI-258)CAS号 : 405169-16-6(DMSO)分子式: C21H21FN6O 分子量: 392.43SMILES: CN1CCN(CC1)C2=CC3=C(C=C2)N=C([NH]3)C4=C(N)C5=C(NC4=O)C=CC=C5F
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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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OSI-930CAS号 : 728033-96-3(DMSO)分子式: C22H16F3N3O2S 分子量: 443.44SMILES: FC(F)(F)OC1=CC=C(NC(=O)C2=C(NCC3=CC=NC4=CC=CC=C34)C=CS2)C=C1
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OxybutyninCAS号 : 5633-20-5(DMSO)分子式: C22H31NO3 分子量: 357.49SMILES: CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C2=CC=CC=C2
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PP2CAS号 : 172889-27-9(DMSO)分子式: C15H16ClN5 分子量: 301.77SMILES: CC(C)(C)[N]1N=C(C2=CC=C(Cl)C=C2)C3=C(N)N=CN=C13
