pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.04	Datawarrior	0	-1	CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol14746	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O
2.82	Datawarrior	1	0	CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O	CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol14746	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O
2.8199999	OCHEM	1	0	CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O	CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol14746	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O
2.8199999332428	QSARToolbox	1	0	CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O	CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol14746	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O