smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C/C=C/C=C/C=C\C=C\C=C\C=C\C 936069533 CETJIWVTDUCJAH-KLLQGYEKSA-N 198.309 4.530 5 1 AJBF in-vitro C=CC=CC=CC=CC=CC=CC=CC 2356813253 CETJIWVTDUCJAH-UHFFFAOYSA-N 198.309 4.530 5 1 AJBF