小分子和化合物库
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阿苯达唑CAS号 : 54965-21-8 Compound CID : 2082分子式: C12H15N3O2S 分子量: 265.33IUPAC Name: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamateSMILES: CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OCInChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-NInChI: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
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R 7050,TNF-α受体信号拮抗剂CAS号 : 303997-35-5 Compound CID : 1486608分子式: C16H8ClF3N4S 分子量: 380.77IUPAC Name: 8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalineSMILES: C1=CC=C(C=C1)SC2=NC3=C(C=C(C=C3)Cl)N4C2=NN=C4C(F)(F)FInChIKey: SUUMKHOVGVYGOP-UHFFFAOYSA-NInChI: InChI=1S/C16H8ClF3N4S/c17-9-6-7-11-12(8-9)24-13(22-23-15(24)16(18,19)20)14(21-11)25-10-4-2-1-3-5-10/h1-8H
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Exo-1,囊泡转运抑制剂CAS号 : 461681-88-9 Compound CID : 310557分子式: C15H12FNO3 分子量: 273.26IUPAC Name: methyl 2-[(4-fluorobenzoyl)amino]benzoateSMILES: COC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)FInChIKey: KIAPWMKFHIKQOZ-UHFFFAOYSA-NInChI: InChI=1S/C15H12FNO3/c1-20-15(19)12-4-2-3-5-13(12)17-14(18)10-6-8-11(16)9-7-10/h2-9H,1H3,(H,17,18)
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AuglurantCAS号 : 1396337-04-4 Compound CID : 60168069分子式: C16H12FN5O2 分子量: 325.30IUPAC Name: N-(5-fluoropyridin-2-yl)-6-methyl-4-pyrimidin-5-yloxypyridine-2-carboxamideSMILES: CC1=CC(=CC(=N1)C(=O)NC2=NC=C(C=C2)F)OC3=CN=CN=C3InChIKey: RBAHIIPVJVMACF-UHFFFAOYSA-NInChI: InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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珊瑚菜素CAS号 : 2543-94-4分子式: C17H16O5 分子量: 300.31IUPAC Name: 4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-oneSMILES: COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12InChIKey: BMLZFLQMBMYVHG-UHFFFAOYSA-NInChI: InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3
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5-DesmethylsinensetinCAS号 : 21763-80-4 Compound CID : 152430分子式: C19H18O7 分子量: 358.3IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-oneSMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OCInChIKey: QEWSAPKRFOFQIU-UHFFFAOYSA-NInChI: InChI=1S/C19H18O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)19(25-4)18(17)21/h5-9,21H,1-4H3
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异丁司特CAS号 : 50847-11-5 Compound CID : 3671分子式: C14H18N2O 分子量: 230.31IUPAC Name: 2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-oneSMILES: CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)CInChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-NInChI: InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
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Aminopurvalanol ACAS号 : 220792-57-4 Compound CID : 6604931分子式: C19H26ClN7O 分子量: 403.91IUPAC Name: (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-olSMILES: CC(C)C(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC(=C3)N)ClInChIKey: RAMROQQYRRQPDL-HNNXBMFYSA-NInChI: InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1
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MTEP,有力和mGluR5拮抗剂CAS号 : 329205-68-7 Compound CID : 9794218分子式: C11H8N2S 分子量: 200.26IUPAC Name: 2-methyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazoleSMILES: CC1=NC(=CS1)C#CC2=CN=CC=C2InChIKey: NRBNGHCYDWUVLC-UHFFFAOYSA-NInChI: InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3
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IC 261,CK1δ和CK1ε抑制剂CAS号 : 186611-52-9 Compound CID : 5288600分子式: C18H17NO4 分子量: 311.34IUPAC Name: (3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-oneSMILES: COC1=CC(=C(C(=C1)OC)C=C2C3=CC=CC=C3NC2=O)OCInChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-NInChI: InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+
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