pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.91	Baltruschat ChEMBL	2	1	CCCCCCC[NH2+]c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]CCCCCCC)n1,CCCCCCCNc1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc(NCCCCCCC)[nH+]1,CCCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c(NCCCCCCC)[nH+]1,CCCCCCCNc1nc([NH2+]CCCCCCC)nc([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CCCCCCCNc1nc(NCCCCCCC)[nH+]c(Nc2ccc([N+](=O)[O-])cc2)[nH+]1,CCCCCCCNc1nc(NCCCCCCC)[nH+]c([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CCCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]CCCCCCC)[nH+]1	CCCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]CCCCCCC)n1,CCCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NCCCCCCC)[nH+]1,CCCCCCCNc1nc(NCCCCCCC)nc([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CCCCCCCNc1nc(NCCCCCCC)[nH+]c(Nc2ccc([N+](=O)[O-])cc2)n1	mol17857	CCCCCCCNc1nc(NCCCCCCC)nc(Nc2ccc([N+](=O)[O-])cc2)n1