pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.71	Datawarrior	2	1	Cc1c([N+](=O)[O-])ccc2c([NH2+]CCC[NH+](C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c(NCCC[NH+](C)C)cc[nH+]c12	Cc1c([N+](=O)[O-])ccc2c(NCCC[NH+](C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c([NH2+]CCCN(C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)cc[nH+]c12	mol15369	Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)ccnc12
6.71000003814697	QSARToolbox	2	1	Cc1c([N+](=O)[O-])ccc2c([NH2+]CCC[NH+](C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c(NCCC[NH+](C)C)cc[nH+]c12	Cc1c([N+](=O)[O-])ccc2c(NCCC[NH+](C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c([NH2+]CCCN(C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)cc[nH+]c12	mol15369	Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)ccnc12