smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N[C@@H](CC(=O)NCc1ccc(S(=O)(=O)F)cc1)C(=O)O 105340065 IIPSMASYNDTJIG-VIFPVBQESA-N 304.299 -0.237 70 1 DBIF OC[C@H]1O[C@H](OC/C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 217458951 CNNXMGXBAZQZDE-BRBFCOELSA-N 312.318 -0.778 70 1 DBIF OC[C@H]1O[C@H](OC/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 217459025 CNNXMGXBAZQZDE-SMJCCRMPSA-N 312.318 -0.778 70 1 DBIF