小分子和化合物库
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WQ 1,σ1受体拮抗剂CAS号: 1204401-49-9 Compound CID : 45487212分子式: C21H23N0S 分子量: 337.48IUPAC Name: 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-oneSMILES: C1CN(CCC1C2CC(=O)C3=CC=CC=C3S2)CC4=CC=CC=C4InChIKey: XWMHOCDNGHEUMF-UHFFFAOYSA-NInChI: 1S/C21H23NOS/c23-19-14-21(24-20-9-5-4-8-18(19)20)17-10-12-22(13-11-17)15-16-6-2-1-3-7-16/h1-9,17,21H,10-15H2
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WM 1119,KAT6A(MOZ)竞争性抑制剂CAS号: 2055397-28-7 Compound CID : 133080719分子式: C18H13F2N3O3S 分子量: 389.38IUPAC Name: 3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-pyridin-2-ylbenzohydrazideSMILES: C1=CC=C(C(=C1)F)S(=O)(=O)NNC(=O)C2=CC(=CC(=C2)C3=CC=CC=N3)FInChIKey: QLXULUNLCRKWRD-UHFFFAOYSA-NInChI: 1S/C18H13F2N3O3S/c19-14-10-12(16-6-3-4-8-21-16)9-13(11-14)18(24)22-23-27(25,26)17-7-2-1-5-15(17)20/h1-11,23H,(H,22,24)
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WIKI4,酪氨酸酶抑制剂CAS号: 838818-26-1 Compound CID : 2984337分子式: C29H23N5O3S 分子量: 521.59IUPAC Name: 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dioneSMILES: COC1=CC=C(C=C1)N2C(=NN=C2SCCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)C6=CC=NC=C6InChIKey: RNUXIZKXJOGYQP-UHFFFAOYSA-NInChI: 1S/C29H23N5O3S/c1-37-22-11-9-21(10-12-22)34-26(20-13-15-30-16-14-20)31-32-29(34)38-18-4-17-33-27(35)23-7-2-5-19-6-3-8-24(25(19)23)28(33)36/h2-3,5-16H,4,17-18H2,1H3
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WAY 181187 草酸盐CAS号: 1883548-85-3 Compound CID : 121513871分子式: C15H13ClN4O2S2.C2H2O4 分子量: 470.91IUPAC Name: 2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethanamine;oxalic acidSMILES: C1=CC=C2C(=C1)C(=CN2S(=O)(=O)C3=C(N=C4N3C=CS4)Cl)CCN.C(=O)(C(=O)O)OInChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-NInChI: 1S/C15H13ClN4O2S2.C2H2O4/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20;3-1(4)2(5)6/h1-4,7-9H,5-6,17H2;(H,3,4)(H,5,6)
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VU 0155041 钠盐CAS号: 1259372-69-4 Compound CID : 56972207分子式: C14H14Cl2NNaO3 分子量: 338.16IUPAC Name: sodium;(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylateSMILES: C1CCC(C(C1)C(=O)NC2=CC(=CC(=C2)Cl)Cl)C(=O)[O-].[Na+]InChIKey: ZFDOLOCYGVTGDQ-ZVWHLABXSA-MInChI: 1S/C14H15Cl2NO3.Na/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20;/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20);/q;+1/p-1/t11-,12+;/m0./s1
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VU 0360172 盐酸盐CAS号: 1309976-62-2 Compound CID : 53384852分子式: C18H15FN2O.HCl 分子量: 330.78IUPAC Name: N-cyclobutyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;hydrochlorideSMILES: C1CC(C1)NC(=O)C2=CN=C(C=C2)C#CC3=CC(=CC=C3)F.ClInChIKey: NBGAPTWZQXSEAA-UHFFFAOYSA-NInChI: 1S/C18H15FN2O.ClH/c19-15-4-1-3-13(11-15)7-9-16-10-8-14(12-20-16)18(22)21-17-5-2-6-17;/h1,3-4,8,10-12,17H,2,5-6H2,(H,21,22);1H
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VUF 10460,H4激动剂CAS号: 1028327-66-3 Compound CID : 25129523分子式: C15H19N5 分子量: 269.34IUPAC Name: 4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amineSMILES: CN1CCN(CC1)C2=NC(=NC(=C2)C3=CC=CC=C3)NInChIKey: NIJGWJIOMPHDBP-UHFFFAOYSA-NInChI: 1S/C15H19N5/c1-19-7-9-20(10-8-19)14-11-13(17-15(16)18-14)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,16,17,18)
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VU 6005649,mGlu7和mGlu8受体的正变构调节剂CAS号: 2137047-43-7 Compound CID : 131954513分子式: C16H12F5N3O 分子量: 357.28IUPAC Name: 3-(2,3-difluoro-4-methoxyphenyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidineSMILES: CC1=NC2=C(C(=NN2C(=C1)C(F)(F)F)C)C3=C(C(=C(C=C3)OC)F)FInChIKey: NYBZCKAQIIPSDS-UHFFFAOYSA-NInChI: 1S/C16H12F5N3O/c1-7-6-11(16(19,20)21)24-15(22-7)12(8(2)23-24)9-4-5-10(25-3)14(18)13(9)17/h4-6H,1-3H3
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VU 6001966,mGlu2受体的负变构调节剂CAS号: 2009052-76-8 Compound CID : 122539788分子式: C17H15FN4O2 分子量: 326.33IUPAC Name: 4-(4-fluorophenyl)-5-[(1-methylpyrazol-3-yl)methoxy]pyridine-2-carboxamideSMILES: CN1C=CC(=N1)COC2=CN=C(C=C2C3=CC=C(C=C3)F)C(=O)NInChIKey: SSSNPJKQBYVHBV-UHFFFAOYSA-NInChI: 1S/C17H15FN4O2/c1-22-7-6-13(21-22)10-24-16-9-20-15(17(19)23)8-14(16)11-2-4-12(18)5-3-11/h2-9H,10H2,1H3,(H2,19,23)
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VU 0650991,GLP-1拮抗剂CAS号: 488097-06-9 Compound CID : 1941609分子式: C16H11ClF6N4O2 分子量: 440.73IUPAC Name: 7-(4-chlorophenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dioneSMILES: CN1C2=C(C(=O)N(C1=O)C)C(N=C(N2)C3=CC=C(C=C3)Cl)(C(F)(F)F)C(F)(F)FInChIKey: MFEIZMHODFOWAT-UHFFFAOYSA-NInChI: 1S/C16H11ClF6N4O2/c1-26-11-9(12(28)27(2)13(26)29)14(15(18,19)20,16(21,22)23)25-10(24-11)7-3-5-8(17)6-4-7/h3-6H,1-2H3,(H,24,25)
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VU 0467485,M4受体的正变构调节剂CAS号: 1451994-10-7 Compound CID : 89777239分子式: C17H17FN4O2S 分子量: 360.41IUPAC Name: 5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamideSMILES: CC1=C(N=NC2=C1C(=C(S2)C(=O)NCC3=CC(=C(C=C3)OC)F)N)CInChIKey: VFNHDIWHQGVWLL-UHFFFAOYSA-NInChI: 1S/C17H17FN4O2S/c1-8-9(2)21-22-17-13(8)14(19)15(25-17)16(23)20-7-10-4-5-12(24-3)11(18)6-10/h4-6H,7,19H2,1-3H3,(H,20,23)
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VU 0463271,KCC2抑制剂CAS号: 1391737-01-1 Compound CID : 70690453分子式: C19H18N4OS2 分子量: 382.5IUPAC Name: N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamideSMILES: CC1=CSC(=N1)N(C2CC2)C(=O)CSC3=NN=C(C=C3)C4=CC=CC=C4InChIKey: DPONSKCACOZTGN-UHFFFAOYSA-NInChI: 1S/C19H18N4OS2/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3
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