smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCCCCCCC/C=C/C#N 2534717 WKSPQBFDRTUGEF-VAWYXSNFSA-N 193.334 4.597 50 50 AJGA C=CCCCCCCCCCCl 2567244 PSEVKFKRYVAODC-UHFFFAOYSA-N 188.742 4.532 50 50 AJGA in-vitro CCCCCCCCCCCCl 1696016 ZHKKNUKCXPWZOP-UHFFFAOYSA-N 190.758 4.756 50 50 AJGA in-vitro