pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.61	Datawarrior	1	0	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)cccc1[N+](=O)[O-]	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]	mol14401	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]
8.60999965667725	QSARToolbox	1	0	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)cccc1[N+](=O)[O-]	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]	mol14401	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]