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小分子和化合物库
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IMD 0354,IKKβ抑制剂分子式: C15H8ClF6NO2 分子量: 383.67IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamideSMILES: C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)OInChIKey: CHILCFMQWMQVAL-UHFFFAOYSA-NInChI: InChI=1S/C15H8ClF6NO2/c16-9-1-2-12(24)11(6-9)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,24H,(H,23,25)
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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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Doramapimod (BIRB 796)CAS号 : 285983-48-4(DMSO)分子式: C31H37N5O3 分子量: 527.66SMILES: CC1=CC=C(C=C1)[N]2N=C(C=C2NC(=O)NC3=CC=C(OCCN4CCOCC4)C5=C3C=CC=C5)C(C)(C)C
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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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IMD 0354CAS号 : 978-62-1(DMSO)分子式: C15H8ClF6NO2 分子量: 383.67SMILES: OC1=C(C=C(Cl)C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
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KW-2449CAS号 : 1000669-72-6(DMSO)分子式: C20H20N4O 分子量: 332.4SMILES: O=C(N1CCNCC1)C2=CC=C(C=C2)/C=C/C3=N[NH]C4=C3C=CC=C4
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Orantinib (SU6668)CAS号 : 252916-29-3(DMSO)分子式: C18H18N2O3 分子量: 310.35SMILES: CC1=C(CCC(O)=O)C(=C([NH]1)/C=C/2C(=O)NC3=CC=CC=C23)C
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苏尼替尼CAS号 : 557795-19-4(DMSO)分子式: C22H27FN4O2 分子量: 398.47SMILES: CCN(CC)CCNC(=O)C1=C(C)[NH]C(=C1C)/C=C/2C(=O)NC3=C2C=C(F)C=C3
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PF-6260933CAS号 : 1811510-56-1 Compound CID : 118701008分子式: C16H13ClN4 分子量: 296.75IUPAC Name: 5-(6-aminopyridin-3-yl)-3-(4-chlorophenyl)pyridin-2-amineSMILES: C1=CC(=CC=C1C2=C(N=CC(=C2)C3=CN=C(C=C3)N)N)ClInChIKey: KHPCIHZXOGHCLY-UHFFFAOYSA-NInChI: InChI=1S/C16H13ClN4/c17-13-4-1-10(2-5-13)14-7-12(9-21-16(14)19)11-3-6-15(18)20-8-11/h1-9H,(H2,18,20)(H2,19,21)
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BX 430CAS号 : 688309-70-8 Compound CID : 2810999分子式: C15H15Br2N3O 分子量: 413.11IUPAC Name: 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylureaSMILES: CC(C)C1=CC(=C(C(=C1)Br)NC(=O)NC2=CN=CC=C2)BrInChIKey: JFNKIJKRXKPQCC-UHFFFAOYSA-NInChI: InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
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PF-6260933CAS号 : 1811510-56-1 Compound CID : 118701008分子式: C16H13ClN4 分子量: 296.75IUPAC Name: 5-(6-aminopyridin-3-yl)-3-(4-chlorophenyl)pyridin-2-amineSMILES: C1=CC(=CC=C1C2=C(N=CC(=C2)C3=CN=C(C=C3)N)N)ClInChIKey: KHPCIHZXOGHCLY-UHFFFAOYSA-NInChI: InChI=1S/C16H13ClN4/c17-13-4-1-10(2-5-13)14-7-12(9-21-16(14)19)11-3-6-15(18)20-8-11/h1-9H,(H2,18,20)(H2,19,21)
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5'-三磷酸腺苷CAS号 : 56-65-5(Water) Compound CID : 5957分子式: C10H16N5O13P3 分子量: 507.18IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphateSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NInChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-NInChI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
