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小分子和化合物库
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五水合钨酸铵分子式: (NH4)10W12O41·5H2O 分子量: 3132.64IUPAC Name: diazanium;oxygen(2-);tungsten;pentahydrateSMILES: [NH4+].[NH4+].O.O.O.O.O.[O-2].[O-2].[O-2].[O-2].[W]InChIKey: NYKHJVWMNDBPJF-UHFFFAOYSA-PInChI: InChI=1S/2H3N.5H2O.4O.W/h2*1H3;5*1H2;;;;;/q;;;;;;;4*-2;/p+2
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水合硝酸铝CAS号 : 25838-59-9 Compound CID : 22078336分子式: Al(NO3)3·xH2O 分子量: 212.99(anhy)IUPAC Name: aluminum;trinitrate;hydrateSMILES: [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.[Al+3]InChIKey: ZZCONUBOESKGOK-UHFFFAOYSA-NInChI: InChI=1S/Al.3NO3.H2O/c;3*2-1(3)4;/h;;;;1H2/q+3;3*-1;
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39 22-二氟-2-（2-（三氟甲基）苯基）乙酸CAS号 : 1343107-31-2 Compound CID : 62801817分子式: C9H5F5O2 分子量: 240.13IUPAC Name: 2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetic acidSMILES: C1=CC=C(C(=C1)C(C(=O)O)(F)F)C(F)(F)FInChIKey: XXGYJZCVWVRSGB-UHFFFAOYSA-NInChI: InChI=1S/C9H5F5O2/c10-8(11,7(15)16)5-3-1-2-4-6(5)9(12,13)14/h1-4H,(H,15,16)
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3-(三烯丙基硅烷基)甲基丙烯酸丙酯CAS号 : 1990509-31-3 Compound CID : 125401955分子式: C16H26O2Si 分子量: 278.47IUPAC Name: 3-tris(prop-2-enyl)silylpropyl 2-methylprop-2-enoateSMILES: CC(=C)C(=O)OCCC[Si](CC=C)(CC=C)CC=CInChIKey: DZQKPAZSDBDDET-UHFFFAOYSA-NInChI: InChI=1S/C16H26O2Si/c1-6-11-19(12-7-2,13-8-3)14-9-10-18-16(17)15(4)5/h6-8H,1-4,9-14H2,5H3
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48 反式-2-（2-氟-5-硝基苯基）环丙烷-1-羧酸CAS号 : 2227755-27-1 Compound CID : 155905960分子式: C10H8FNO4 分子量: 225.18IUPAC Name: (1R,2R)-2-(2-fluoro-5-nitrophenyl)cyclopropane-1-carboxylic acidSMILES: C1C(C1C(=O)O)C2=C(C=CC(=C2)[N+](=O)[O-])FInChIKey: FSRBAVSPEDPDMK-POYBYMJQSA-NInChI: InChI=1S/C10H8FNO4/c11-9-2-1-5(12(15)16)3-7(9)6-4-8(6)10(13)14/h1-3,6,8H,4H2,(H,13,14)/t6-,8+/m0/s1
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普伐他汀内酯CAS号 : 85956-22-5 Compound CID : 9931182分子式: C23H34O6 分子量: 406.51IUPAC Name: [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoateSMILES: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)OInChIKey: OQARDMYXSOFTLN-PZAWKZKUSA-NInChI: InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
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Tryprostatin A,抑制剂CAS号 : 171864-80-5 Compound CID : 9929833分子式: C22H27N3O3 分子量: 381.47IUPAC Name: (3S,8aS)-3-[[6-methoxy-2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dioneSMILES: CC(=CCC1=C(C2=C(N1)C=C(C=C2)OC)CC3C(=O)N4CCCC4C(=O)N3)CInChIKey: XNRPVPHNDQHWLJ-PMACEKPBSA-NInChI: InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/t19-,20-/m0/s1
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LYG-202CAS号 : 1175077-25-4 Compound CID : 44156930分子式: C25H30N2O5 分子量: 438.52IUPAC Name: 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-phenylchromen-4-oneSMILES: CN1CCN(CC1)CCCCOC2=C(C3=C(C(=C2)O)C(=O)C=C(O3)C4=CC=CC=C4)OCInChIKey: ICGYSEWPMDWBIL-UHFFFAOYSA-NInChI: InChI=1S/C25H30N2O5/c1-26-11-13-27(14-12-26)10-6-7-15-31-22-17-20(29)23-19(28)16-21(18-8-4-3-5-9-18)32-25(23)24(22)30-2/h3-5,8-9,16-17,29H,6-7,10-15H2,1-2H3
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SteardaCAS号 : 105955-10-0 Compound CID : 10025103分子式: C26H45NO3 分子量: 419.64IUPAC Name: N-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamideSMILES: CCCCCCCCCCCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)OInChIKey: KOCSVLPLQCBIGW-UHFFFAOYSA-NInChI: InChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h18-19,22,28-29H,2-17,20-21H2,1H3,(H,27,30)
