pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.82	Datawarrior	1	0	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCO2	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2	mol15653	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2
9.8199997	OCHEM	1	0	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCO2	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2	mol15653	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2
7.82	Datawarrior	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCO2	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCO2	mol15653	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2
7.63000011444092	QSARToolbox	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCO2	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCO2	mol15653	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2