pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.7200002670288	QSARToolbox	0	-1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1	CCCCOc1cc(C(=O)[N-]CCN(CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
8.85	IUPAC digitized pKa	1	0	CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
6.84000015258789	QSARToolbox	1	0	CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
5.13000011444092	QSARToolbox	2	1	CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
1.91	AttenGpKa training set	2	1	CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1