小分子和化合物库
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3,5,7,8-四氢-2-甲基-4H-硫代吡喃并[4,3-D]嘧啶-4-酮CAS号 : 284028-90-6 Compound CID : 135522417分子式: C8H10N2OS 分子量: 182.24IUPAC Name: 2-methyl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-oneSMILES: CC1=NC2=C(CSCC2)C(=O)N1InChIKey: HRYKZAKEAVZGJD-UHFFFAOYSA-NInChI: InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
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UPF 1069,PARP2抑制剂CAS号 : 1048371-03-4 Compound CID : 25015515分子式: C17H13NO3 分子量: 279.29IUPAC Name: 5-phenacyloxy-2H-isoquinolin-1-oneSMILES: C1=CC=C(C=C1)C(=O)COC2=CC=CC3=C2C=CNC3=OInChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-NInChI: InChI=1S/C17H13NO3/c19-15(12-5-2-1-3-6-12)11-21-16-8-4-7-14-13(16)9-10-18-17(14)20/h1-10H,11H2,(H,18,20)
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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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4-氨基-1,8-萘酰亚胺分子式: C12H8N2O2 分子量: 212.2IUPAC Name: 6-aminobenzo[de]isoquinoline-1,3-dioneSMILES: C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)NInChIKey: SSMIFVHARFVINF-UHFFFAOYSA-NInChI: InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
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DPQ,PARP-1抑制剂CAS号 : 129075-73-6分子式: C18H26N2O2 分子量: 302.41IUPAC Name: 5-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-isoquinolin-1-oneSMILES: C1CCN(CC1)CCCCOC2=CC=CC3=C2CCNC3=OInChIKey: RVOUDNBEIXGHJY-UHFFFAOYSA-NInChI: InChI=1S/C18H26N2O2/c21-18-16-7-6-8-17(15(16)9-10-19-18)22-14-5-4-13-20-11-2-1-3-12-20/h6-8H,1-5,9-14H2,(H,19,21)
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BYK204165CAS号 : 1104546-89-5 Compound CID : 25113764分子式: C15H12N2O2 分子量: 252.27IUPAC Name: (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dioneSMILES: CN1C=CC=C1C=C2C3=CC=CC=C3C(=O)NC2=OInChIKey: BTYSIDSTHDDAJW-LCYFTJDESA-NInChI: InChI=1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-
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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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AG-14361CAS号 : 328543-09-5(DMSO)分子式: C19H20N4O 分子量: 320.39SMILES: CN(C)CC1=CC=C(C=C1)C2=NC3=CC=CC4=C3[N]2CCNC4=O
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AT9283CAS号 : 896466-04-9(DMSO)分子式: C19H23N7O2 分子量: 381.43SMILES: O=C(NC1CC1)NC2=C[NH]N=C2C3=NC4=CC(=CC=C4[NH]3)CN5CCOCC5
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AZD2461CAS号 : 1174043-16-3(DMSO)分子式: C22H22FN3O3 分子量: 395.43SMILES: COC1CCN(CC1)C(=O)C2=CC(=CC=C2F)CC3=NNC(=O)C4=CC=CC=C34
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BMS-777607CAS号 : 1025720-94-8(DMSO)分子式: C25H19ClF2N4O4 分子量: 512.89SMILES: CCOC1=C(C(=O)NC2=CC=C(OC3=CC=NC(=C3Cl)N)C(=C2)F)C(=O)N(C=C1)C4=CC=C(F)C=C4
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