pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.27	Datawarrior	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.15000009536743	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.46000003814697	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.5	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
6.92999982833862	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.19999980926514	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.09999990463257	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.203333333	AttenGpKa training set	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2