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MIT All Small Molecules project

Version 4.5 March 2018.

This version is updated from the original published in Astrobiology by:

Removing a few incorrect structures
Adding in a couple of molecules that had been missed from the original list
A more systematic treatment of Si, As and Se compounds.

Specifically, a systematic set of Si, Se and As compounds was included, largely generated computationally and selected for hydrolytic stability, with SPONCH and one of Si, Se or As in, but not both (so no silaselenols).

Columns in this (and previous) releases are:

Column	Short title	Contents
A	SMILES	Structure in SMILES format
B	Database number	Unique ASM database number (this is consistent between versions)
C	Molecular Weight	Molecular Weight
D	Formula	Formula
E	IUPAC chemical name	Automatically generated systematic chemical name. Note that occasionally the name generation software fails
F	Metalloid (B, Si, Se, As)	Does this contain a metalloid element B, Si, As or Se (Note this iteration of the database has no boron compounds in it
G	Number of atoms	Number of atoms
H	Non-H atoms	Number of non-hydrogen atoms
I	EPISUITE-compatible SMILES	SMILES string compatible with the EPA's EPIsuite software. This may differ from the canonical SMILES
J	InChI Code	InChI Codes and Keys are IUPAC standardised chemical descriptors.
K	InChI Key
L	Boiling Point	Boiling point at 1 bar
M	BP basis	Basis of boiling point value – Experimental or Predicted using EPIsuite
N	EPIsuite output	The raw EPIsuite output
O	MP	Melting point
P	Basis	Basis of melting point value – Experimental or Predicted using EPIsuite
Q	Produced by life	Is this molecule made by life?
R	REF for life	Reference for production of this molecule by life