pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.18	Datawarrior	2	1	Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+](C)C)cnc12	Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)cnc12	mol14668	Cc1cc(-c2ccccc2)nn2c(CN(C)C)cnc12
3.1800001	OCHEM	2	1	Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+](C)C)cnc12	Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)cnc12	mol14668	Cc1cc(-c2ccccc2)nn2c(CN(C)C)cnc12
3.1800000667572	QSARToolbox	2	1	Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+](C)C)cnc12	Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)cnc12	mol14668	Cc1cc(-c2ccccc2)nn2c(CN(C)C)cnc12