pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.2	OCHEM	1	0	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12	CCN(CC)CCC[C@@H](C)Nc1ccnc2ccc(OC)cc12	mol4400	CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12
8.73	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12	mol4400	CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12
8.72999954223633	QSARToolbox	2	1	CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12	mol4400	CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12