pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.28	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c(C)cnc2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1c(C)cnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1c(C)cnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(Cl)ccc12	mol4384	CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12
7.28999996185303	QSARToolbox	2	1	CC[NH+](CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c(C)cnc2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1c(C)cnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1c(C)cnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(Cl)ccc12	mol4384	CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12