Two-dimensional (2-D) similarity methods

In PUG-REST, these three pieces of information are encoded into an URL in the following format:

https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/180/record/PNG

Entrez Utilities (also called E-Utilities or E-Utils) Power User Gateway (PUG) PUG-SOAP PUG-REST

ST=VABVAA+VBB−VAB

MMFF94s

Consist of only supported elements (H, C, N, O, F, Si, P, S, Cl, Br, and I).

1.2.6. Entrez History

Biomolecular Interactions and Pathways

An Entrez "node" is a collection of data that is grouped together and indexed together

This “legacy” designation applies to project/contributors that appear to no longer be active, as well as to their individual records.  This designation will help PubChem users quickly identify records that may have out-of-date information and/or hyperlinks.

As of February 2017, PubChem’s data are from more than 500 organizations, including government agencies, university labs, pharmaceutical companies, substance vendors, and other databases

Getting the most out of PubChem for virtual screening

ANalytical Data Interchange (ANDI)

<request string="arsinic acid" representation="names">   <data id="1" resolver="name_by_opsin" notation="arsinic acid">     <item id="1" classification="pubchem_iupac_name">arsinic acid</item>     <item id="2" classification="pubchem_substance_synonym">CHEBI:29840</item>     <item id="3" classification="pubchem_substance_synonym">HAsH2O2</item>     <item id="4" classification="pubchem_substance_synonym">[AsH2O(OH)]</item>     <item id="5" classification="pubchem_substance_synonym">arsinic acid</item>     <item id="6" classification="pubchem_substance_synonym">dihydridohydroxidooxidoarsenic</item>   </data> </request>

chemical metadata (information about chemicals – not chemical data like melting points etc.)

The first block of 14 (out of total 27) characters for anInChIKey encodes core molecular constitution, as de-scribed by formula, connectivity, hydrogen positions andcharge sublayers of the InChI main laye

WLN:WiswesserLineNotatio

Generic structures are commonly used in chemistry texts as well as in chemical patents in which the inventor claims a whole class of related compounds.  Generic structures are more often called “Markush” structures after Dr. Eugene A. Markush, who involved in a legal case which set a precedent in the USA for generic chemical structure patent filing.

c1ccccc1           Benzene (C6H6)

A transhumanist possibility of interest in The Human Race to the Future is the change in how people communicate, including cl

MOL files do indicate chirality. However, they can do so in two ways. A “1” or “6” in the fourth field of the bonds table indicates wedged and dashed bonds, respectively. A “1” or “2” in the stereochemistry field of the atom table represents the chirality of a stereocenter.

As an example, take isopropyl alcohol. SCT I is a connection table representing this compound – or, more specifically, representing this structural formula. Connection tables are not necessarily unique We could draw up other tables of atoms and bonds that represent this compound as well: for example, SCT II and SCT III

The Morgan algorithm identifies atoms basedon an extended connectivity value. The atom withthe highest value becomes the first atom in the name,and its neighbors are then listed in descending or-der. Ties are resolved based on additional parame-ters, for example, bond order and atomic number.The original Morgan algorithm did not handle stere-ochemistry; the stereochemically unique naming algo-rithm [stereochemical extension of Morgan algorithm(SEMA)] was developed to handle stereoisomers

Fortunately, this can be done with the Morgan Algorithm18.In this algorithm, each atom is given a "connectivity value" reflecting how many atoms it is connecte