pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.6	Baltruschat ChEMBL	1	0	CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c([NH+]2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	mol16054	CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
1.9	Baltruschat ChEMBL	2	1	CC#CCn1c([NH+]2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)[nH+]1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H]([NH3+])C2)[nH+]c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3[nH+]1)c(=O)n2C	CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c([NH+]2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	mol16054	CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C