pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.2	Datawarrior	2	1	Cc1ccc([NH+]=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=[NH2+])C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c([NH3+])c1	Cc1ccc(N=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=N)C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c(N)c1	mol14593	Cc1ccc(N=C2C=CC(=N)C=C2)c(N)c1
4.1999998	OCHEM	2	1	Cc1ccc([NH+]=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=[NH2+])C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c([NH3+])c1	Cc1ccc(N=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=N)C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c(N)c1	mol14593	Cc1ccc(N=C2C=CC(=N)C=C2)c(N)c1
4.19999980926514	QSARToolbox	2	1	Cc1ccc([NH+]=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=[NH2+])C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c([NH3+])c1	Cc1ccc(N=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=N)C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c(N)c1	mol14593	Cc1ccc(N=C2C=CC(=N)C=C2)c(N)c1