pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.65	IUPAC digitized pKa	1	0	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
9.6499996	OCHEM	1	0	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.06	IUPAC digitized pKa	2	1	CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.1	IUPAC digitized pKa	2	1	CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.15	Datawarrior	2	1	CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.09999990463257	QSARToolbox	2	1	CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.05999994277954	QSARToolbox	2	1	CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12