pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.283333	Novartis	1	0	COc1ccnc([NH+]2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)[nH+]1,COc1cc[nH+]c(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1	COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1	mol2876	COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1