pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.18	Datawarrior	1	0	CCN(CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12	mol4383	CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12
10.1800003051758	QSARToolbox	1	0	CCN(CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12	mol4383	CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12
8.54	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12	mol4383	CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12
8.52	Datawarrior	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12	mol4383	CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12