pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.1	OCHEM	1	0	C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	mol415	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
9.495	AttenGpKa training set	1	0	C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	mol415	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
3.97	AttenGpKa training set	2	1	C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1cccc[nH+]1	C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	mol415	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1