smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(O)[C@@H]1O[C@H](OCC(CO)(CBr)CBr)[C@@H](O)[C@H](O)[C@H]1O 77312269 JQFPAHSMEUXVKF-GBMPTNJUSA-N 438.065 -1.336 50 30 IAGC in-vitro CS(=O)(=O)SCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O 65743218 JWPLHLAKENJGRB-UHFFFAOYSA-N 429.473 -2.347 50 30 IAGC in-vitro