pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.3400002	OCHEM	0	-1	C=CCN(CC=C)CCCNC(=O)C=NO,C=CC[NH+](CC=C)CCCNC(=O)C=N[O-]	C=CCN(CC=C)CCC[N-]C(=O)C=NO,C=CCN(CC=C)CCCNC(=O)C=N[O-]	mol32302	C=CCN(CC=C)CCCNC(=O)C=NO
8.1400003	OCHEM	1	0	C=CC[NH+](CC=C)CCCNC(=O)C=NO	C=CCN(CC=C)CCCNC(=O)C=NO,C=CC[NH+](CC=C)CCCNC(=O)C=N[O-]	mol32302	C=CCN(CC=C)CCCNC(=O)C=NO
8.14000034332275	QSARToolbox	1	0	C=CC[NH+](CC=C)CCCNC(=O)C=NO	C=CCN(CC=C)CCCNC(=O)C=NO,C=CC[NH+](CC=C)CCCNC(=O)C=N[O-]	mol32302	C=CCN(CC=C)CCCNC(=O)C=NO