pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.82	OCHEM	2	1	COc1cccc2[nH+]c3c(C(=O)NCC[NH+](C)C)cccc3cc12	COc1cccc2nc3c(C(=O)NCC[NH+](C)C)cccc3cc12,COc1cccc2[nH+]c3c(C(=O)NCCN(C)C)cccc3cc12	mol17213	COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12
3.8199999332428	QSARToolbox	2	1	COc1cccc2[nH+]c3c(C(=O)NCC[NH+](C)C)cccc3cc12	COc1cccc2nc3c(C(=O)NCC[NH+](C)C)cccc3cc12,COc1cccc2[nH+]c3c(C(=O)NCCN(C)C)cccc3cc12	mol17213	COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12