smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc(S(=O)(=O)N(CCCBr)CCCN2C(=O)c3ccccc3C2=O)cc1 142173879 YRNNFPPEOGZCIH-UHFFFAOYSA-N 479.396 3.457 70 30 JGIC