{{ 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 }} |
Functional Group / Substructure | Counts (#) |
---|---|
{{ key }} | {{ value }} |