小分子和化合物库
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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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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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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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UPF 1069CAS号 : 1048371-03-4(DMSO)分子式: C17H13NO3 分子量: 279.29SMILES: O=C(COC1=C2C=CNC(=O)C2=CC=C1)C3=CC=CC=C3
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Veliparib (ABT-888)CAS号 : 912444-00-9(DMSO)分子式: C13H16N4O 分子量: 244.29SMILES: CC1(CCCN1)C2=NC3=C(C=CC=C3[NH]2)C(N)=O
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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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E7449CAS号 : 1140964-99-3 Compound CID : 135565981分子式: C18H15N5O 分子量: 317.34IUPAC Name: 11-(1,3-dihydroisoindol-2-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-oneSMILES: C1C2=CC=CC=C2CN1CC3=NC4=NNC(=O)C5=C4C(=CC=C5)N3InChIKey: JLFSBHQQXIAQEC-UHFFFAOYSA-NInChI: InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)
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AZ 6102CAS号 : 1645286-75-4 Compound CID : 135905416分子式: C25H28N6O 分子量: 428.53IUPAC Name: 2-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl]phenyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-oneSMILES: CC1CN(CC(N1)C)C2=NC=C(C(=C2)C)C3=CC=C(C=C3)C4=NC5=C(C=CN5C)C(=O)N4InChIKey: WCPTUQOMNJBIET-CALCHBBNSA-NInChI: InChI=1S/C25H28N6O/c1-15-11-22(31-13-16(2)27-17(3)14-31)26-12-21(15)18-5-7-19(8-6-18)23-28-24-20(25(32)29-23)9-10-30(24)4/h5-12,16-17,27H,13-14H2,1-4H3,(H,28,29,32)/t16-,17+
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E7449CAS号 : 1140964-99-3 Compound CID : 135565981分子式: C18H15N5O 分子量: 317.34IUPAC Name: 11-(1,3-dihydroisoindol-2-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-oneSMILES: C1C2=CC=CC=C2CN1CC3=NC4=NNC(=O)C5=C4C(=CC=C5)N3InChIKey: JLFSBHQQXIAQEC-UHFFFAOYSA-NInChI: InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)
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WAY-659977CAS号 : 869474-43-1 Compound CID : 135566794分子式: C25H22N4O4 分子量: 442.47IUPAC Name: N-(2-methoxyphenyl)-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamideSMILES: COC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)NC(=O)CCC3=NC4=CC=CC=C4C(=O)N3InChIKey: WWKKOAKRYQQEBT-UHFFFAOYSA-NInChI: InChI=1S/C25H22N4O4/c1-33-21-9-5-4-8-20(21)28-24(31)16-10-12-17(13-11-16)26-23(30)15-14-22-27-19-7-3-2-6-18(19)25(32)29-22/h2-13H,14-15H2,1H3,(H,26,30)(H,28,31)(H,27,29,32)
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