pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.95	IUPAC digitized pKa	1	0	CCN1CC2=C(N=C1O)[NH+](Cc1ccccc1)[C@@H](C)C(C)=N2,CCN1CC2=C(N=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=[NH+]2,CCN1CC2=C([NH+]=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=N2	CCN1CC2=C(N=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=N2	mol8105	CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2
0.15	IUPAC digitized pKa	2	1	CCN1CC2=C(N=C1O)[NH+](Cc1ccccc1)[C@@H](C)C(C)=[NH+]2,CCN1CC2=C([NH+]=C1O)[NH+](Cc1ccccc1)[C@@H](C)C(C)=N2	CCN1CC2=C(N=C1O)[NH+](Cc1ccccc1)[C@@H](C)C(C)=N2,CCN1CC2=C(N=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=[NH+]2,CCN1CC2=C([NH+]=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=N2	mol8105	CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2