{{ table_entry.smiles }}
{{ table_entry.inchi }}
{{ table_entry.inchi_key }}
                            {{ table_entry.molecule }}
                        
                            {{ table_entry.molecule_original }}
non-H Atoms {{ table_entry.num_atoms }}
Stereocenters {{ table_entry.num_stereocenters }}
Rings {{ table_entry.num_rings }}
H acceptors {{ table_entry.num_h_acceptors }}
H donors {{ table_entry.num_h_donors }}
Log P (predicted)
(octanol-water) 		{{ table_entry.log_p_rdkit|floatformat:1 }}
TPSA (predicted) {{ table_entry.tpsa_rdkit|floatformat:1 }}
SAS {{ table_entry.synthetic_accessibility|floatformat:1 }}
{% for key, value in table_entry.functional_groups.items %} {% endfor %}
Functional Group / Substructure Counts (#)
{{ key }} {{ value }}