pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.41	Datawarrior	1	0	Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2	mol15561	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2
4.81	Datawarrior	1	0	Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2	mol15561	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2
5.1100001	OCHEM	1	0	Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2	mol15561	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2
4.80999994277954	QSARToolbox	1	0	Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2	mol15561	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2
5.40999984741211	QSARToolbox	1	0	Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2	mol15561	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2