小分子和化合物库
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甲基泼尼松龙CAS号 : 83-43-2(DMSO)分子式: C22H30O5 分子量: 374.47SMILES: CC1CC2C3CCC(O)(C(=O)CO)C3(C)CC(O)C2C4(C)C=CC(=O)C=C14
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罗格列酮CAS号 : 122320-73-4(DMSO)分子式: C18H19N3O3S 分子量: 357.43SMILES: CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C3=CC=CC=N3
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AC 1903CAS号 : 831234-13-0 Compound CID : 667146分子式: C19H17N3O 分子量: 303.36IUPAC Name: 1-benzyl-N-(furan-2-ylmethyl)benzimidazol-2-amineSMILES: C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2NCC4=CC=CO4InChIKey: OECUWHDVQIITIS-UHFFFAOYSA-NInChI: InChI=1S/C19H17N3O/c1-2-7-15(8-3-1)14-22-18-11-5-4-10-17(18)21-19(22)20-13-16-9-6-12-23-16/h1-12H,13-14H2,(H,20,21)
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Clemizole分子式: C19H20ClN3 分子量: 325.84IUPAC Name: 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazoleSMILES: C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)ClInChIKey: CJXAEXPPLWQRFR-UHFFFAOYSA-NInChI: InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
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GFB-8438CAS号 : 2304549-73-1 Compound CID : 138471783分子式: C16H14ClF3N4O2 分子量: 386.76IUPAC Name: 5-chloro-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-oneSMILES: C1CN(C(=O)CN1C2=C(C(=O)NN=C2)Cl)CC3=CC=CC=C3C(F)(F)FInChIKey: MITRKIWBJVJRAM-UHFFFAOYSA-NInChI: InChI=1S/C16H14ClF3N4O2/c17-14-12(7-21-22-15(14)26)23-5-6-24(13(25)9-23)8-10-3-1-2-4-11(10)16(18,19)20/h1-4,7H,5-6,8-9H2,(H,22,26)
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4-甲基-2-(1-哌啶基)-喹啉CAS号 : 5465-86-1(DMSO) Compound CID : 230710分子式: C15H18N2 分子量: 226.32IUPAC Name: 4-methyl-2-piperidin-1-ylquinolineSMILES: CC1=CC(=NC2=CC=CC=C12)N3CCCCC3InChIKey: USYRQXDHKXGTCK-UHFFFAOYSA-NInChI: InChI=1S/C15H18N2/c1-12-11-15(17-9-5-2-6-10-17)16-14-8-4-3-7-13(12)14/h3-4,7-8,11H,2,5-6,9-10H2,1H3
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HC-070CAS号 : 1628291-95-1(DMSO)分子式: C22H20Cl2N4O4 分子量: 475.32SMILES: CN1C2=C(C(=O)N(C1=O)CCCO)N(C(=N2)OC3=CC(=CC=C3)Cl)CC4=CC=C(C=C4)Cl
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HC-070CAS号 : 1628291-95-1 Compound CID : 85473309分子式: C22H20Cl2N4O4 分子量: 475.32IUPAC Name: 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dioneSMILES: CN1C2=C(C(=O)N(C1=O)CCCO)N(C(=N2)OC3=CC(=CC=C3)Cl)CC4=CC=C(C=C4)ClInChIKey: VYJPVPHNGWEIBT-UHFFFAOYSA-NInChI: InChI=1S/C22H20Cl2N4O4/c1-26-19-18(20(30)27(22(26)31)10-3-11-29)28(13-14-6-8-15(23)9-7-14)21(25-19)32-17-5-2-4-16(24)12-17/h2,4-9,12,29H,3,10-11,13H2,1H3
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Englerin ACAS号 : 1094250-15-3 Compound CID : 46242512分子式: C26H34O6 分子量: 442.54IUPAC Name: [(1S,2R,5R,6R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoateSMILES: CC1CCC2C1C(C3(CC(C2(O3)C)OC(=O)CO)C(C)C)OC(=O)C=CC4=CC=CC=C4InChIKey: GACOFEKSDCOVMV-RRYXBOBMSA-NInChI: InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,23-,24+,25+,26-/m1/s1
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