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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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盐酸法屈唑 半水合物CAS号: 176702-70-8 Compound CID : 11954367分子式: C₁₄H₁₃N₃•HCl•1/2H₂O 分子量: 268.75IUPAC Name: 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile;hydrate;dihydrochlorideSMILES: C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.O.Cl.ClInChIKey: RBNOZCGLHXZRLF-UHFFFAOYSA-NInChI: 1S/2C14H13N3.2ClH.H2O/c2*15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14;;;/h2*4-7,9-10,14H,1-3H2;2*1H;1H2
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腺苷-5'-二磷酸钠盐分子式: C10H13N5Na2O10P2 分子量: 471.16IUPAC Name: disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphateSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Na+].[Na+]InChIKey: ORKSTPSQHZNDSC-IDIVVRGQSA-LInChI: 1S/C10H15N5O10P2.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
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哌拉西林钠CAS号: 59703-84-3 EC号: 261-868-6分子式: C23H26N5NaO7S 分子量: 539.54IUPAC Name: sodium;(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateSMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Na+]InChIKey: WCMIIGXFCMNQDS-IDYPWDAWSA-MInChI: See more
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桂利嗪分子式: C26H28N2 分子量: 368.51IUPAC Name: 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazineSMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4InChIKey: DERZBLKQOCDDDZ-JLHYYAGUSA-NInChI: 1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+
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2,4-二氯-5-磺酰胺基苯甲酸CAS号: 2736-23-4分子式: C7H5Cl2NO4S 分子量: 270.09IUPAC Name: 2,4-dichloro-5-sulfamoylbenzoic acidSMILES: C1=C(C(=CC(=C1S(=O)(=O)N)Cl)Cl)C(=O)OInChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-NInChI: 1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
