小分子和化合物库
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S-2-羟基戊二酸二钠CAS号: 63512-50-5分子式: C5H6Na2O5 分子量: 192.078IUPAC Name: disodium;(2S)-2-hydroxypentanedioateSMILES: C(CC(=O)[O-])C(C(=O)[O-])O.[Na+].[Na+]InChIKey: DZHFTEDSQFPDPP-QTNFYWBSSA-LInChI: 1S/C5H8O5.2Na/c6-3(5(9)10)1-2-4(7)8;;/h3,6H,1-2H2,(H,7,8)(H,9,10);;/q;2*+1/p-2/t3-;;/m0../s1
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4-丁基间苯二酚CAS号: 18979-61-8分子式: C10H14O2 分子量: 166.22IUPAC Name: 4-butylbenzene-1,3-diolSMILES: CCCCC1=C(C=C(C=C1)O)OInChIKey: CSHZYWUPJWVTMQ-UHFFFAOYSA-NInChI: 1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3
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3,5-二乙氧羰基-1,4-二氢-2,4,6-三甲吡啶(DDC)CAS号: 632-93-9分子式: C14H21NO4 分子量: 267.33IUPAC Name: diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylateSMILES: CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)CInChIKey: CDVAIHNNWWJFJW-UHFFFAOYSA-NInChI: 1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,15H,6-7H2,1-5H3
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3,3'-二氨基二丙胺(DPTA)CAS号: 56-18-8分子式: C6H17N3 分子量: 131.22IUPAC Name: N'-(3-aminopropyl)propane-1,3-diamineSMILES: C(CN)CNCCCNInChIKey: OTBHHUPVCYLGQO-UHFFFAOYSA-NInChI: 1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
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6-硝基-2,3-二甲苯胺CAS号: 59146-96-2分子式: C8H10N2O2 分子量: 166.18IUPAC Name: 2,3-dimethyl-6-nitroanilineSMILES: CC1=C(C(=C(C=C1)[N+](=O)[O-])N)CInChIKey: YEFYPFWBLCARLC-UHFFFAOYSA-NInChI: 1S/C8H10N2O2/c1-5-3-4-7(10(11)12)8(9)6(5)2/h3-4H,9H2,1-2H3
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褪黑素D4CAS号: 66521-38-8分子式: C13H12D4N2O2 分子量: 236.3IUPAC Name: N-[1,1,2,2-tetradeuterio-2-(5-methoxy-1H-indol-3-yl)ethyl]acetamideSMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OCInChIKey: DRLFMBDRBRZALE-NZLXMSDQSA-NInChI: 1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)/i5D2,6D2
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氘代十四烷CAS号: 204244-81-5分子式: C14D30 分子量: 228.57IUPAC Name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-triacontadeuteriotetradecaneSMILES: CCCCCCCCCCCCCCInChIKey: BGHCVCJVXZWKCC-XMMAUIQQSA-NInChI: 1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2
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ML 179,肝受体同源物1(LRH1)反向激动剂CAS号: 1883548-87-5 Compound CID : 75089674分子式: C21H25F3N4O2 分子量: 422.44IUPAC Name: 3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4-dioneSMILES: C1CCC(CC1)N2C(=O)CC(NC2=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)FInChIKey: KTWKLBPBUXCXRG-UHFFFAOYSA-NInChI: 1S/C21H27F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h4-5,8,13,16,18H,1-3,6-7,9-12,14H2,(H,25,30)
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氯沙坦-d4羧酸CAS号: 1246820-62-1分子式: C22H17D4ClN6O2 分子量: 440.92IUPAC Name: 2-butyl-5-chloro-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acidSMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)ClInChIKey: ZEUXAIYYDDCIRX-IRYCTXJYSA-NInChI: 1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)/i9D,10D,11D,12D
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L-苯丙氨酸-d5CAS号: 56253-90-8分子式: C9D5H6NO2 分子量: 170.22IUPAC Name: (2S)-2-amino-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acidSMILES: C1=CC=C(C=C1)CC(C(=O)O)NInChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-NInChI: 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i1D,2D,3D,4D,5D
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