- Source: Wiswesser line notation
Wiswesser line notation (WLN), invented by William J. Wiswesser in 1949, was the first line notation capable of precisely describing complex molecules. It was the basis of ICI Ltd's CROSSBOW database system developed in the late 1960s. WLN allowed for indexing the Chemical Structure Index (CSI) at the Institute for Scientific Information (ISI). It was also the tool used to develop the CAOCI (Commercially Available Organic Chemical Intermediates) database, the datafile from which Accelrys' (successor to MDL) ACD file was developed. WLN is still being extensively used by BARK Information Services. Descriptions of how to encode molecules as WLN have been published in several books.
Examples
1H : methane
2H : ethane
3H : propane
1Y : isobutane
1X : neopentane
Q1 : methanol
1R : toluene
1V1 : acetone
2O2 : diethyl ether
1VR : acetophenone
ZR CVQ : 3-aminobenzoic acid
QVYZ1R : phenylalanine
QX2&2&2 : 3-ethylpentan-3-ol
QVY3&1VQ : 2-propylbutanedioic acid
L66J BMR& DSWQ IN1&1 : 6-dimethylamino-4-phenylamino-naphthalene-2-sulfonic acid
QVR-/G 5 : pentachlorobenzoic acid
References
External links
http://www.emolecules.com/doc/cheminformatics-101.htm
Everything Old is New Again: Wiswesser Line Notation (WLN)