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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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D -葡萄糖-1-¹³CCAS号: 40762-22-9分子式: 13CC5H12O6 分子量: 181.15IUPAC Name: (3R,4S,5S,6R)-6-(hydroxymethyl)(213C)oxane-2,3,4,5-tetrolSMILES: C(C1C(C(C(C(O1)O)O)O)O)OInChIKey: WQZGKKKJIJFFOK-USBRANDWSA-NInChI: 1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i6+1
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甘氨酸-2-13CCAS号: 20220-62-6分子式: H2N13CH2CO2H 分子量: 76.06IUPAC Name: 2-aminoacetic acidSMILES: C(C(=O)O)NInChIKey: DHMQDGOQFOQNFH-OUBTZVSYSA-NInChI: 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1
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氯化铵-15NCAS号: 39466-62-1分子式: 15NH4Cl 分子量: 54.48IUPAC Name: azanium;chlorideSMILES: [15NH4+].[Cl-]InChIKey: NLXLAEXVIDQMFP-IEOVAKBOSA-NInChI: 1S/ClH.H3N/h1H;1H3/i;1+1
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恩诺沙星-D5CAS号: 1173021-92-5分子式: C19H17D5FN3O3 分子量: 364.43IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]quinoline-3-carboxylic acidSMILES: CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)FInChIKey: SPFYMRJSYKOXGV-ZBJDZAJPSA-NInChI: 1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)/i1D3,2D2
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喹硫平-d8富马酸酯CAS号: 1185247-12-4分子式: C21H17D8N3O2S・C4H4O4 分子量: 507.63IUPAC Name: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]-1,1,2,2-tetradeuterioethanol;(E)-but-2-enedioic acidSMILES: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)OInChIKey: VRHJBWUIWQOFLF-SQGQDMBVSA-NInChI: 1S/C21H25N3O2S.C4H4O4/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/i14D2,16D2;
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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
