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小分子和化合物库
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DEET-d10CAS号: 1215576-01-4分子式: C12H7D10NO 分子量: 201.33IUPAC Name: 3-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)benzamideSMILES: CCN(CC)C(=O)C1=CC=CC(=C1)CInChIKey: MMOXZBCLCQITDF-IZUSZFKNSA-NInChI: 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3/i1D3,2D3,4D2,5D2
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丙咪嗪-d6CAS号: 65100-45-0分子式: C19H18D6N2 分子量: 286.44IUPAC Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amineSMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31InChIKey: BCGWQEUPMDMJNV-WFGJKAKNSA-NInChI: 1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/i1D3,2D3
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二乙基二硫代氨基甲酸甲酯-d3CAS号: 1246816-30-7分子式: C6H10D3NS2 分子量: 166.32IUPAC Name: trideuteriomethyl N,N-diethylcarbamodithioateSMILES: CCN(CC)C(=S)SCInChIKey: JYRXPFCUABYLPD-HPRDVNIFSA-NInChI: 1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3/i3D3
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敌敌畏-d6CAS号: 203645-53-8分子式: C4HD6Cl2O4P 分子量: 227.01IUPAC Name: 2,2-dichloroethenyl bis(trideuteriomethyl) phosphateSMILES: COP(=O)(OC)OC=C(Cl)ClInChIKey: OEBRKCOSUFCWJD-WFGJKAKNSA-NInChI: 1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3/i1D3,2D3
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糠醛-d4CAS号: 1219803-80-1分子式: C5D4O2 分子量: 100.11IUPAC Name: deuterio-(3,4,5-trideuteriofuran-2-yl)methanoneSMILES: C1=COC(=C1)C=OInChIKey: HYBBIBNJHNGZAN-RHQRLBAQSA-NInChI: 1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H/i1D,2D,3D,4D
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邻苯二甲酸单环己酯-d4CAS号: 1398066-18-6分子式: C14H12D4O4 分子量: 252.3IUPAC Name: 2-cyclohexyloxycarbonyl-3,4,5,6-tetradeuteriobenzoateSMILES: C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)[O-]InChIKey: PMDKYLLIOLFQPO-DOGSKSIHSA-MInChI: 1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)/p-1/i4D,5D,8D,9D
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rac-布洛芬-d3CAS号: 121662-14-4 Compound CID : 12225947分子式: C13H15D3O2 分子量: 209.3IUPAC Name: 3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acidSMILES: OC(C(C1=CC=C(CC(C)C)C=C1)C([2H])([2H])[2H])=OInChIKey: HEFNNWSXXWATRW-HPRDVNIFSA-NInChI: 1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i3D3
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利培酮-d4CAS号: 1020719-76-9分子式: C23H23D4FN4O2 分子量: 414.51IUPAC Name: 2-methyl-3-[1,1,2,2-tetradeuterio-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-oneSMILES: CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)FInChIKey: RAPZEAPATHNIPO-RIEWMPPISA-NInChI: 1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3/i9D2,13D2
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左氧氟沙星-d8CAS号: 1217716-71-6分子式: C18H12D8FN3O4 分子量: 369.42IUPAC Name: (2S)-7-fluoro-2-methyl-6-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acidSMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)OInChIKey: GSDSWSVVBLHKDQ-FMBBTWBHSA-NInChI: 1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1/i3D2,4D2,5D2,6D2
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外消旋替诺福韦-d6CAS号: 1020719-94-1 Compound CID : 45040468分子式: C9H8D6N5O4P 分子量: 293.25IUPAC Name: [1-(6-aminopurin-9-yl)-1,1,2,3,3,3-hexadeuteriopropan-2-yl]oxymethylphosphonic acidSMILES: CC(CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)OInChIKey: SGOIRFVFHAKUTI-CUYPRXAISA-NInChI: 1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/i1D3,2D2,6D
