pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.53	Datawarrior	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.27	Datawarrior	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.4000001	OCHEM	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
4.5	Baltruschat ChEMBL	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.01000022888184	QSARToolbox	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.19999980926514	QSARToolbox	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.86999988555908	QSARToolbox	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.55000019073486	QSARToolbox	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2