ChemicaElectrica:
$180 Academic
$500 Commercial |
Database containing over 5500 molecules. Types of compounds include pharmaceuticals, pesticides, solvents, surfactants, industrial gasses, and amino acids. Contains descriptions of uses, trade names, about 25 properties from the literature and over 100 calculated properties of molecules. Includes a database viewer. |
Product Description
- Over 6000 molecules Pharmaceuticals, pesticides, molecules of biological interest, solvents, surfactants, flavors and fragrances, amino acid library, dyes, industrial gasses and more. Text fields: Description of uses, trade names, manufacturers, molecular formula, SMILES notation. Values from the literature: boiling point, melting point, water solubility, log of the octanol water partition coefficient (Log P), specific gravity, flash point and more (about 25 fields) Calculated fields: over 100 fields calculated from structure. Includes most of the fields calculated by Molecular Modeling Pro. Database was created and editied with Molecular Modeling Pro Plus and is fully compatible with MMP and MMP+. Database formats: (1) Microsoft ACCESS with strucutres in MDL Molfile, Brookhaven pdb and MACROMODEL formatsl (2) MDL SD File; (3) XML file with embedded MDL Molfiles in a field. Includes a database Viewer. See a screen capture. Viewer includes a periodic table with information about the elements.
- Two additional databases -- Database 2: 162 sub-structural features, such as number of amide groups, number of aromatic carbons etc. Database 3: database containing 3-D distribution of mass and hydrogen bonding for >95% of the molecules.
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