pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.26	Datawarrior	1	0	c1c[nH]c(Cc2[nH]cc(Cc3c[nH]cn3)[nH+]2)n1,c1c[nH]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)n1,c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)n2)c[nH]1	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
7.2600002	OCHEM	1	0	c1c[nH]c(Cc2[nH]cc(Cc3c[nH]cn3)[nH+]2)n1,c1c[nH]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)n1,c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)n2)c[nH]1	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
6.15	Datawarrior	2	1	c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)[nH+]2)c[nH]1,c1c[nH+]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)[nH]1,c1c[nH]c(Cc2[nH]cc(Cc3c[nH]c[nH+]3)[nH+]2)n1	c1c[nH]c(Cc2[nH]cc(Cc3c[nH]cn3)[nH+]2)n1,c1c[nH]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)n1,c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)n2)c[nH]1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
3.94	Datawarrior	3	2	c1c[nH+]c(Cc2[nH]cc(Cc3c[nH]c[nH+]3)[nH+]2)[nH]1	c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)[nH+]2)c[nH]1,c1c[nH+]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)[nH]1,c1c[nH]c(Cc2[nH]cc(Cc3c[nH]c[nH+]3)[nH+]2)n1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
3.94000005722046	QSARToolbox	3	2	c1c[nH+]c(Cc2[nH]cc(Cc3c[nH]c[nH+]3)[nH+]2)[nH]1	c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)[nH+]2)c[nH]1,c1c[nH+]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)[nH]1,c1c[nH]c(Cc2[nH]cc(Cc3c[nH]c[nH+]3)[nH+]2)n1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1