pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.43	IUPAC digitized pKa	1	0	CCCc1ccnc2c1ccc1ccc[nH+]c12,CCCc1cc[nH+]c2c1ccc1cccnc12	CCCc1ccnc2c1ccc1cccnc12	mol5107	CCCc1ccnc2c1ccc1cccnc12
5.45	Datawarrior	1	0	CCCc1ccnc2c1ccc1ccc[nH+]c12,CCCc1cc[nH+]c2c1ccc1cccnc12	CCCc1ccnc2c1ccc1cccnc12	mol5107	CCCc1ccnc2c1ccc1cccnc12
5.4499998	OCHEM	1	0	CCCc1ccnc2c1ccc1ccc[nH+]c12,CCCc1cc[nH+]c2c1ccc1cccnc12	CCCc1ccnc2c1ccc1cccnc12	mol5107	CCCc1ccnc2c1ccc1cccnc12
5.44999980926514	QSARToolbox	1	0	CCCc1ccnc2c1ccc1ccc[nH+]c12,CCCc1cc[nH+]c2c1ccc1cccnc12	CCCc1ccnc2c1ccc1cccnc12	mol5107	CCCc1ccnc2c1ccc1cccnc12