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小分子和化合物库
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安塞蜜CAS号: 55589-62-3 EC号: 259-715-3分子式: C4H4KNO4S 分子量: 201.24IUPAC Name: potassium;6-methyl-2,2-dioxo-1-oxa-2λ6-thia-3-azanidacyclohex-5-en-4-oneSMILES: CC1=CC(=O)[N-]S(=O)(=O)O1.[K+]InChIKey: WBZFUFAFFUEMEI-UHFFFAOYSA-MInChI: 1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1
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兰索拉唑磺酸盐CAS号: 131926-99-3分子式: C16H14F3N3O3S 分子量: 385.36IUPAC Name: 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfonyl]-1H-benzimidazoleSMILES: CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)FInChIKey: TVMJMCGRSSSSDJ-UHFFFAOYSA-NInChI: 1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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MAC13243CAS号: 1071638-38-4分子式: C20H25Cl2N3O2S 分子量: 442.40IUPAC Name: 6-[(4-chlorophenyl)methylsulfanyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochlorideSMILES: COC1=C(C=C(C=C1)CCN2CNC(=NC2)SCC3=CC=C(C=C3)Cl)OC.ClInChIKey: VCJIDISBDZWDOJ-UHFFFAOYSA-NInChI: 1S/C20H24ClN3O2S.ClH/c1-25-18-8-5-15(11-19(18)26-2)9-10-24-13-22-20(23-14-24)27-12-16-3-6-17(21)7-4-16;/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,23);1H
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咪唑立宾CAS号: 50924-49-7分子式: C9H13N3O6 分子量: 259.22IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamideSMILES: C1=NC(=C(N1C2C(C(C(O2)CO)O)O)O)C(=O)NInChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-NInChI: 1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1
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PU-H71,Hsp90抑制剂CAS号: 873436-91-0分子式: C18H21IN6O2S 分子量: 512.37IUPAC Name: 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amineSMILES: CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)NInChIKey: SUPVGFZUWFMATN-UHFFFAOYSA-NInChI: 1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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替戈布韦CAS号: 1000787-75-6 Compound CID : 23649154分子式: C25H14F7N5 分子量: 517.40IUPAC Name: 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridineSMILES: C1=CC=C(C(=C1)C2=NC3=CN(C=CC3=N2)CC4=NN=C(C=C4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)FInChIKey: XBEQSQDCBSKCHJ-UHFFFAOYSA-NInChI: 1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2
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乌苯美司CAS号: 58970-76-6 EC号: 261-529-2分子式: C16H24N2O4 分子量: 308.37IUPAC Name: (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acidSMILES: CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)OInChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-NInChI: 1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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泛影酸分子式: C11H9I3N2O4 分子量: 613.91IUPAC Name: 3,5-diacetamido-2,4,6-triiodobenzoic acidSMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)IInChIKey: YVPYQUNUQOZFHG-UHFFFAOYSA-NInChI: 1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
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地塞米松磷酸钠CAS号: 55203-24-2分子式: C22H28FNa2O8P 分子量: 516.4IUPAC Name: disodium;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphateSMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]InChIKey: PLCQGRYPOISRTQ-FCJDYXGNSA-LInChI: See more
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乙莫克舍CAS号: 124083-20-1分子式: C17H23ClO4 分子量: 326.82IUPAC Name: ethyl (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylateSMILES: CCOC(=O)C1(CO1)CCCCCCOC2=CC=C(C=C2)ClInChIKey: DZLOHEOHWICNIL-QGZVFWFLSA-NInChI: 1S/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3/t17-/m1/s1
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