小分子和化合物库
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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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脱甲基YM298198盐酸盐CAS号 : 299901-57-8 Compound CID : 11716890分子式: C17H20N4OS.HCl 分子量: 364.89IUPAC Name: 7-amino-N-cyclohexyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carboxamideSMILES: CC1=C(SC2=NC3=C(N12)C=C(C=C3)N)C(=O)NC4CCCCC4InChIKey: VWOMTTIMBHBPBI-UHFFFAOYSA-NInChI: InChI=1S/C17H20N4OS/c1-10-15(16(22)19-12-5-3-2-4-6-12)23-17-20-13-8-7-11(18)9-14(13)21(10)17/h7-9,12H,2-6,18H2,1H3,(H,19,22)
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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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AZ9482CAS号 : 1825345-33-2 Compound CID : 92045137分子式: C26H22N6O2 分子量: 450.5IUPAC Name: 2-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrileSMILES: C1CN(CCN1C2=C(C=CC=N2)C#N)C(=O)C3=CC=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54InChIKey: ZDDPBFWHZOJFHF-UHFFFAOYSA-NInChI: InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)
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MN 64CAS号 : 92831-11-3 Compound CID : 2802462分子式: C18H16O2 分子量: 264.32IUPAC Name: 2-(4-propan-2-ylphenyl)chromen-4-oneSMILES: CC(C)C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2InChIKey: PYTOHIUBXSJKQH-UHFFFAOYSA-NInChI: InChI=1S/C18H16O2/c1-12(2)13-7-9-14(10-8-13)18-11-16(19)15-5-3-4-6-17(15)20-18/h3-12H,1-2H3
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