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The skeletal formula of the antidepressant drug escitalopram, featuring skeletal representations of heteroatoms, a triple bond, phenyl groups and stereochemistry. The skeletal formula, line-angle formula, bond-line formula or shorthand formula of an organic compound is a type of molecular structural formula that serves as a shorthand representation of a molecule's bonding and some details of ...
This is helpful when converting from condensed formula to another form of structural formula such as skeletal formula or Lewis structures. There are different ways to show the various functional groups in the condensed formulas such as aldehyde as CHO, carboxylic acids as CO 2 H or COOH, esters as CO 2 R or COOR. However, the use of condensed ...
The generator is purely mathematical and does not involve the interpretation of any spectral data. Spectral data are used for structure scoring and substructure information. Based on the molecular formula, the generator forms bonds between pairs of atoms, and all the extensions are checked against the given constraints.
SMILES generation algorithm for ciprofloxacin: break cycles, then write as branches off a main backbone. The Simplified Molecular Input Line Entry System (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings.
An example is the condensed molecular/chemical formula for ethanol, which is CH 3 −CH 2 −OH or CH 3 CH 2 OH. However, even a condensed chemical formula is necessarily limited in its ability to show complex bonding relationships between atoms, especially atoms that have bonds to four or more different substituents.
In condensed structural formulas, many or even all of the covalent bonds may be left out, with subscripts indicating the number of identical groups attached to a particular atom. Another shorthand structural diagram is the skeletal formula (also known as a bond-line formula or carbon skeleton diagram).
= ¯ (′) where B μ is the U(1) gauge field; Y W is the weak hypercharge (the generator of the U(1) group); W μ is the three-component SU(2) gauge field; and the components of τ are the Pauli matrices (infinitesimal generators of the SU(2) group) whose eigenvalues give the weak isospin.
Hofmann's 1865 ball-and-stick model of methane (CH 4).Later discoveries disproved this geometry. In 1865, German chemist August Wilhelm von Hofmann was the first to make ball-and-stick molecular models.