pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.4	IUPAC digitized pKa	1	0	CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4997	CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.98	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4997	CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.03	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4997	CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.0	Datawarrior	2	1	CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4997	CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.02999973297119	QSARToolbox	2	1	CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4997	CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12