smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=c1c2cc3c(=O)n(CCS(=O)(=O)F)c(=O)c3cc2c(=O)n1CCS(=O)(=O)F 97997865 JVKNTGIFZYYUIB-UHFFFAOYSA-N 436.370 -1.489 70 50 IAIA