pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.34	IUPAC digitized pKa	1	0	c1ccc(CCNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CCNc2ncnc3[nH][nH+]cc23)cc1,c1ccc(CCNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CC[NH2+]c2ncnc3[nH]ncc23)cc1	c1ccc(CCNc2ncnc3[nH]ncc23)cc1	mol4962	c1ccc(CCNc2ncnc3[nH]ncc23)cc1
4.38	Datawarrior	1	0	c1ccc(CCNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CCNc2ncnc3[nH][nH+]cc23)cc1,c1ccc(CCNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CC[NH2+]c2ncnc3[nH]ncc23)cc1	c1ccc(CCNc2ncnc3[nH]ncc23)cc1	mol4962	c1ccc(CCNc2ncnc3[nH]ncc23)cc1
4.3800001	OCHEM	1	0	c1ccc(CCNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CCNc2ncnc3[nH][nH+]cc23)cc1,c1ccc(CCNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CC[NH2+]c2ncnc3[nH]ncc23)cc1	c1ccc(CCNc2ncnc3[nH]ncc23)cc1	mol4962	c1ccc(CCNc2ncnc3[nH]ncc23)cc1
4.38000011444092	QSARToolbox	1	0	c1ccc(CCNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CCNc2ncnc3[nH][nH+]cc23)cc1,c1ccc(CCNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CC[NH2+]c2ncnc3[nH]ncc23)cc1	c1ccc(CCNc2ncnc3[nH]ncc23)cc1	mol4962	c1ccc(CCNc2ncnc3[nH]ncc23)cc1