pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.04	Datawarrior	1	0	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCCO2	c1ccc2c(c1)CNCCCNCc1ccccc1OCCCO2	mol14629	c1ccc2c(c1)CNCCCNCc1ccccc1OCCCO2
7.89	Datawarrior	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCCO2	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCCO2	mol14629	c1ccc2c(c1)CNCCCNCc1ccccc1OCCCO2
7.71000003814697	QSARToolbox	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCCO2	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCCO2	mol14629	c1ccc2c(c1)CNCCCNCc1ccccc1OCCCO2