小分子和化合物库
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尼群地平CAS号 : 39562-70-4 Compound CID : 4507分子式: C18H20N2O6 分子量: 360.36IUPAC Name: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateSMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)CInChIKey: PVHUJELLJLJGLN-UHFFFAOYSA-NInChI: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
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IWR-1,Wnt /β-catenin信号传导抑制剂CAS号 : 1127442-82-3 Compound CID : 44483163分子式: C25H19N3O3 分子量: 409.44IUPAC Name: 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylbenzamideSMILES: C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6InChIKey: ZGSXEXBYLJIOGF-ALFLXDJESA-NInChI: InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+
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exo-IWR-1CAS号 : 1127442-87-8 Compound CID : 1163034分子式: C25H19N3O3 分子量: 409.44IUPAC Name: 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylbenzamideSMILES: C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6InChIKey: ZGSXEXBYLJIOGF-BTYSMDAFSA-NInChI: InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20+,21-
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3,5,7,8-四氢-2-[4-(三氟甲基)苯基]-4H-硫代吡喃并[4,3-d]嘧啶-4-酮CAS号 : 284028-89-3(DMSO)分子式: C14H11F3N2OS 分子量: 312.31SMILES: OC1=C2CSCCC2=NC(=N1)C3=CC=C(C=C3)C(F)(F)F
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G007-LKCAS号 : 1380672-07-0(DMSO)分子式: C25H16ClN7O3S 分子量: 529.96SMILES: C[S](=O)(=O)C1=CN=C(C=C1)C2=NN=C(\C=C\C3=NN=C(O3)C4=CC=C(C=C4)C#N)[N]2C5=CC=CC=C5Cl
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IWR-1-endoCAS号 : 1127442-82-3(DMSO)分子式: C25H19N3O3 分子量: 409.44SMILES: CC12C3CC(C=C3)C1C(=O)N(C2=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6
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Niraparib (MK-4827)CAS号 : 1038915-60-4(DMSO)分子式: C19H20N4O 分子量: 320.39SMILES: NC(=O)C1=CC=CC2=C[N](N=C12)C3=CC=C(C=C3)C4CCCNC4
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Olaparib (AZD2281)CAS号 : 763113-22-0(DMSO)分子式: C24H23FN4O3 分子量: 434.46SMILES: FC1=C(C=C(CC2=NNC(=O)C3=C2C=CC=C3)C=C1)C(=O)N4CCN(CC4)C(=O)C5CC5
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依拉地平CAS号 : 75695-93-1(DMSO)分子式: C19H21N3O5 分子量: 371.39SMILES: COC(=O)C1=C(C)NC(=C(C1C2=CC=CC3=NON=C23)C(=O)OC(C)C)C
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克霉唑CAS号 : 23593-75-1(DMSO)分子式: C22H17ClN2 分子量: 344.84SMILES: ClC1=C(C=CC=C1)C([N]2C=CN=C2)(C3=CC=CC=C3)C4=CC=CC=C4
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尼索地平CAS号 : 63675-72-9(DMSO)分子式: C20H24N2O6 分子量: 388.41SMILES: COC(=O)C1=C(C)NC(=C(C1C2=CC=CC=C2[N+]([O-])=O)C(=O)OCC(C)C)C
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