smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(N1CCOCC1)[n+]1ccc(CCS(=O)(=O)O)cc1 34065033 BOPPSXQLPUJZRQ-UHFFFAOYSA-O 301.344 -0.295 10 30 DBCC O=C1NC(=S)NC(=O)C1=C/C=C/c1c(O)[nH]c(=S)[nH]c1=O 4336897 HRWTWBCVBXYDIL-HNQUOIGGSA-N 324.343 -0.391 10 30 DBCC