pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.34	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1cc[nH+]c1,CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)cc(OCC)c1-n1ccnc1,CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1	mol19447	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1