smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1c2ccccc2cc2ccccc12 1593348 CPGPAVAKSZHMBP-UHFFFAOYSA-N 192.261 4.301 5 50 AIBA in-vitro Cc1ccc2cc3ccccc3cc2c1 1562044 GYMFBYTZOGMSQJ-UHFFFAOYSA-N 192.261 4.301 5 50 AIBA in-vitro