pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.04	Datawarrior	0	-1	CCCCc1c(C)nc(NCC)nc1O	CCCCc1c(C)nc(NCC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
11.0600004196167	QSARToolbox	0	-1	CCCCc1c(C)nc(NCC)nc1O	CCCCc1c(C)nc(NCC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
10.965	AttenGpKa training set	0	-1	CCCCc1c(C)nc(NCC)nc1O	CCCCc1c(C)nc(NCC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
5.04	Datawarrior	1	0	CCCCc1c(C)nc(NCC)[nH+]c1O,CCCCc1c(O)nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1O	CCCCc1c(C)nc(NCC)nc1O	mol14348	CCCCc1c(C)nc(NCC)nc1O
5.03999996185303	QSARToolbox	1	0	CCCCc1c(C)nc(NCC)[nH+]c1O,CCCCc1c(O)nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1O	CCCCc1c(C)nc(NCC)nc1O	mol14348	CCCCc1c(C)nc(NCC)nc1O
4.945	AttenGpKa training set	1	0	CCCCc1c(C)nc(NCC)[nH+]c1O,CCCCc1c(O)nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1O	CCCCc1c(C)nc(NCC)nc1O	mol14348	CCCCc1c(C)nc(NCC)nc1O