smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS/C=C/C#N)[C@H]2SC1 4215243 JXHWKLWIYBATLL-WQLMKKEISA-N 453.531 -0.189 50 30 JBGC in-man