pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.5	Datawarrior	1	0	CC(C)[NH+](CC[C@H](c1ccccc1)c1ccccn1)C(C)C	CC(C)N(CC[C@H](c1ccccc1)c1ccccn1)C(C)C	mol15081	CC(C)N(CCC(c1ccccc1)c1ccccn1)C(C)C
3.2	Datawarrior	2	1	CC(C)[NH+](CC[C@H](c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)[NH+](CC[C@H](c1ccccc1)c1ccccn1)C(C)C	mol15081	CC(C)N(CCC(c1ccccc1)c1ccccn1)C(C)C
3.20000004768372	QSARToolbox	2	1	CC(C)[NH+](CC[C@H](c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)[NH+](CC[C@H](c1ccccc1)c1ccccn1)C(C)C	mol15081	CC(C)N(CCC(c1ccccc1)c1ccccn1)C(C)C