pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.75	IUPAC digitized pKa	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.79	Datawarrior	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.74	OCHEM	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.09999990463257	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.80000019073486	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.78000020980835	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.73000001907349	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.78	AttenGpKa training set	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1