pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.88	Datawarrior	1	0	CCCCN(CCCC)c1n[nH+]c(-c2ccccc2)cc1C,CCCC[NH+](CCCC)c1nnc(-c2ccccc2)cc1C,CCCCN(CCCC)c1[nH+]nc(-c2ccccc2)cc1C	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C	mol15102	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C
4.8800001	OCHEM	1	0	CCCCN(CCCC)c1n[nH+]c(-c2ccccc2)cc1C,CCCC[NH+](CCCC)c1nnc(-c2ccccc2)cc1C,CCCCN(CCCC)c1[nH+]nc(-c2ccccc2)cc1C	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C	mol15102	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C
4.88000011444092	QSARToolbox	1	0	CCCCN(CCCC)c1n[nH+]c(-c2ccccc2)cc1C,CCCC[NH+](CCCC)c1nnc(-c2ccccc2)cc1C,CCCCN(CCCC)c1[nH+]nc(-c2ccccc2)cc1C	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C	mol15102	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C