小分子和化合物库
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[(E)-[4-(4-氟苯氧基)苯基]亚甲基亚氨基]脲(Co 102862)CAS号 : 181144-66-1 Compound CID : 9816959分子式: C14H12FN3O2 分子量: 273.3IUPAC Name: [(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]ureaSMILES: C1=CC(=CC=C1C=NNC(=O)N)OC2=CC=C(C=C2)FInChIKey: MHUUDVZSPFRUSK-RQZCQDPDSA-NInChI: InChI=1S/C14H12FN3O2/c15-11-3-7-13(8-4-11)20-12-5-1-10(2-6-12)9-17-18-14(16)19/h1-9H,(H3,16,18,19)/b17-9+
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TC-N 1752, Nav 通道阻滞剂CAS号 : 1211866-85-1 Compound CID : 53361524分子式: C25H27F3N6O3 分子量: 516.52IUPAC Name: N-[2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamideSMILES: CC1=C(C=CC=C1NC(=O)C)NC2=NC(=NC=N2)N3CCC(CC3)OCC4=CC=C(C=C4)OC(F)(F)FInChIKey: QLKAFHZJICDACE-UHFFFAOYSA-NInChI: InChI=1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)
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NAV 26,Nav1.7通道阻滞剂CAS号 : 1198160-14-3 Compound CID : 44540282分子式: C22H21F3N2O4 分子量: 434.41IUPAC Name: 2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamideSMILES: C1COCCC1N2C(C3=CC=CC=C3C2=O)C(=O)NCC4=CC=C(C=C4)OC(F)(F)FInChIKey: ICGMZCVSHDKQTE-UHFFFAOYSA-NInChI: InChI=1S/C22H21F3N2O4/c23-22(24,25)31-16-7-5-14(6-8-16)13-26-20(28)19-17-3-1-2-4-18(17)21(29)27(19)15-9-11-30-12-10-15/h1-8,15,19H,9-13H2,(H,26,28)
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ICA 121431,NaV1.3和NaV1.1通道阻滞剂CAS号 : 313254-51-2 Compound CID : 998021分子式: C23H19N3O3S2 分子量: 449.55IUPAC Name: 2,2-diphenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamideSMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4InChIKey: URSQNPPONHUJDL-UHFFFAOYSA-NInChI: InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)
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A-803467CAS号 : 944261-79-4(DMSO)分子式: C19H16ClNO4 分子量: 357.79SMILES: COC1=CC(=CC(=C1)NC(=O)C2=CC=C(O2)C3=CC=C(Cl)C=C3)OC
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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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Cediranib (AZD2171)CAS号 : 288383-20-0(DMSO)分子式: C25H27FN4O3 分子量: 450.51SMILES: COC1=C(OCCCN2CCCC2)C=C3N=CN=C(OC4=C(F)C5=C([NH]C(=C5)C)C=C4)C3=C1
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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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Erlotinib (OSI-774)CAS号 : 183321-74-6(DMSO)分子式: C22H23N3O4 分子量: 393.44SMILES: COCCOC1=C(OCCOC)C=C2C(=NC=NC2=C1)NC3=CC=CC(=C3)C#C
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Foretinib (GSK1363089)CAS号 : 849217-64-7(DMSO)分子式: C34H34F2N4O6 分子量: 632.65SMILES: COC1=CC2=C(C=C1OCCCN3CCOCC3)N=CC=C2OC4=C(F)C=C(NC(=O)C5(CC5)C(=O)NC6=CC=C(F)C=C6)C=C4
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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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