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Computational_Chemistry:
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['一计算化学数据 ', '1 . XlogP -71 ', '2 . Hydrogen Bond Donor Count 14 ', '3 . Hydrogen Bond Acceptor Count 23 ', '4 . Rotatable Bond Count 12 ', '5 . TPSA 400 ', '6 . Heavy Atom Count 53 ', '7 . Topological Polar Surface Area 0 ', '8 . Complexity 1300 ', '9 . Isotope Atom Count 0 ', '10 . Defined Atom Stereocenter Count 18 ', '11 . Undefined Atom Stereocenter Count 2 ', '12 . Defined Bond Stereocenter Count 0 ', '13 . Undefined Bond Stereocenter Count 0 ', '14 . Covalently-Bonded Unit Count 1']
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More_Info:
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['1 . Appearance 为White 无定形Solid 2 . Density（g/mL,20℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,60ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（KPa）Unknow ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Soluble in Water ，Insoluble in 有机溶剂。']
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