pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.46000003814697	QSARToolbox	1	0	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32	mol37609	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32
2.70000004768372	QSARToolbox	2	1	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5[NH2+][C@@H]4CC1)[C@H]32	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32	mol37609	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32