pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.0	OCHEM	1	0	c1ccc(N2CC[NH2+]CC2)cc1	c1ccc(N2CCNCC2)cc1	mol238	c1ccc(N2CCNCC2)cc1
8.5600004196167	QSARToolbox	1	0	c1ccc(N2CC[NH2+]CC2)cc1	c1ccc(N2CCNCC2)cc1	mol238	c1ccc(N2CCNCC2)cc1
8.9	AttenGpKa training set	1	0	c1ccc(N2CC[NH2+]CC2)cc1	c1ccc(N2CCNCC2)cc1	mol238	c1ccc(N2CCNCC2)cc1
6.3	AttenGpKa training set	1	0	c1ccc(N2CC[NH2+]CC2)cc1	c1ccc(N2CCNCC2)cc1	mol238	c1ccc(N2CCNCC2)cc1