pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.84	IUPAC digitized pKa	1	0	c1ccc2c(c1)NCC[NH2+]2	c1ccc2c(c1)NCCN2	mol4680	c1ccc2c(c1)NCCN2
4.8400002	OCHEM	1	0	c1ccc2c(c1)NCC[NH2+]2	c1ccc2c(c1)NCCN2	mol4680	c1ccc2c(c1)NCCN2
4.84000015258789	QSARToolbox	1	0	c1ccc2c(c1)NCC[NH2+]2	c1ccc2c(c1)NCCN2	mol4680	c1ccc2c(c1)NCCN2
4.48	AttenGpKa training set	1	0	c1ccc2c(c1)NCC[NH2+]2	c1ccc2c(c1)NCCN2	mol4680	c1ccc2c(c1)NCCN2
2.11	IUPAC digitized pKa	2	1	c1ccc2c(c1)[NH2+]CC[NH2+]2	c1ccc2c(c1)NCC[NH2+]2	mol4680	c1ccc2c(c1)NCCN2
2.10999989509583	QSARToolbox	2	1	c1ccc2c(c1)[NH2+]CC[NH2+]2	c1ccc2c(c1)NCC[NH2+]2	mol4680	c1ccc2c(c1)NCCN2