pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.01	IUPAC digitized pKa	1	0	Brc1cc[nH+]c2c1ccc1cccnc12,Brc1ccnc2c1ccc1ccc[nH+]c12	Brc1ccnc2c1ccc1cccnc12	mol5074	Brc1ccnc2c1ccc1cccnc12
4.03	Datawarrior	1	0	Brc1cc[nH+]c2c1ccc1cccnc12,Brc1ccnc2c1ccc1ccc[nH+]c12	Brc1ccnc2c1ccc1cccnc12	mol5074	Brc1ccnc2c1ccc1cccnc12
4.0300002	OCHEM	1	0	Brc1cc[nH+]c2c1ccc1cccnc12,Brc1ccnc2c1ccc1ccc[nH+]c12	Brc1ccnc2c1ccc1cccnc12	mol5074	Brc1ccnc2c1ccc1cccnc12
4.03000020980835	QSARToolbox	1	0	Brc1cc[nH+]c2c1ccc1cccnc12,Brc1ccnc2c1ccc1ccc[nH+]c12	Brc1ccnc2c1ccc1cccnc12	mol5074	Brc1ccnc2c1ccc1cccnc12