smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=c1cnn(-c2ccc(S(=O)(=O)Cl)cc2)c(=O)[nH]1 43322297 JIZAHFZXEGGGQK-UHFFFAOYSA-N 287.684 -0.152 70 1 CBIF [N-]=[N+]=NC(=O)c1ncn2c(=O)n(CCCl)nnc12 29205173 YTTLQGLRDMTNNK-UHFFFAOYSA-N 268.624 -0.025 70 1 CBIF NS(=O)(=O)NCC1=CS(=O)(=O)c2ccccc21 218523195 KCPWPUJVAMOFBB-UHFFFAOYSA-N 274.323 -0.392 70 1 CBIF in-vitro