smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1 169661503 VFEJTDRXOOCVIT-UHFFFAOYSA-N 448.499 4.058 70 30 IIIC