Welcome to ZINC20 2D Tranches for Download!
About: This area contains static exports of 2D physical property subsets to support the tranche browser.
It is refreshed every 60 days (each file is timestamped). Supported by NIH GM71896 to JJI.
Caveat Emptor: We do not guarantee the quality of any molecule for any purpose and take
no responsibility for errors arising from the use of this database.
ZINC is provided in the hope that it will be useful, but you must use it at your own risk.
License: Whereas you are free to share the results of a ZINC search or a screen of molecules from ZINC,
you may not redistribute major portions of ZINC without the express written permission
of John Irwin: chemistry4biology at gmail dot com.
Physico-chemical property space is organized in 2D into 121 first-level tranches
and two further dimensions for a four dimensional space: size, polarity, reactivity and purchasability.
to facilitate downloading these files.
Within each first-level tranche are SMILES files (.smi) and data files (.txt), one molecule per line.
They have names corresponding to all four dimensions, the last two of which are as follows:
- First letter is the molecular weight bin - a measure of size - horizontal axis, left to right in the Tranche Browser.
- Second letter is the logP bin - a measure of polarity - vertical axis, top to bottom in the Tranche Browser.
- The third letter is
reactivity, which is progressively inclusive as follows:
A=anodyne. B=bother - often chromophores that could interfere with some assays. C=clean (but pains ok), E=mild reactivity ok, G=reactive ok, I = hot chemistry ok
- The fourth letter is purchasability, which is progressively inclusive as follows: A and B = in stock, C = in stock via agent, D = make on demand, E = boutique (expensive), F=annotated (not for sale)
The 2D tranches are found online at http://files.docking.org/2D/.
The dates indicate when the tranche was last built, and is sortable online by clicking on the column heading below.
Questions, problems, comments -> chemistry4biology at gmail dot com. San Francisco, Tuesday, July 17, 2018
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