pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.61	Datawarrior	1	0	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	CCNc1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1
1.61000001430511	QSARToolbox	1	0	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	CCNc1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1
1.57000005245209	QSARToolbox	1	0	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	CCNc1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1
1.68	AttenGpKa training set	1	0	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	CCNc1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1
0.0	Baltruschat ChEMBL	2	1	CCNc1nc(Cl)[nH+]c(NC(C)C)[nH+]1,CC[NH2+]c1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1[nH+]c(Cl)nc(NC(C)C)[nH+]1,CCNc1nc([NH2+]C(C)C)nc(Cl)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)[nH+]1,CCNc1nc(NC(C)C)[nH+]c(Cl)[nH+]1,CCNc1nc(Cl)[nH+]c([NH2+]C(C)C)n1,CCNc1nc(Cl)nc([NH2+]C(C)C)[nH+]1	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1