pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.72000026702881	QSARToolbox	1	0	NCC[NH2+]CC=CC=C=O,[NH3+]CCNCC=CC=C=O	NCCNCC=CC=C=O	mol37670	NCCNCC=CC=C=O
9.86999988555908	QSARToolbox	1	0	NCC[NH2+]CC=CC=C=O,[NH3+]CCNCC=CC=C=O	NCCNCC=CC=C=O	mol37670	NCCNCC=CC=C=O
6.19999980926514	QSARToolbox	2	1	[NH3+]CC[NH2+]CC=CC=C=O	NCC[NH2+]CC=CC=C=O,[NH3+]CCNCC=CC=C=O	mol37670	NCCNCC=CC=C=O
6.53999996185303	QSARToolbox	2	1	[NH3+]CC[NH2+]CC=CC=C=O	NCC[NH2+]CC=CC=C=O,[NH3+]CCNCC=CC=C=O	mol37670	NCCNCC=CC=C=O