pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.74	Datawarrior	2	1	CC[NH+](CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4998	CCN(CC)CCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.7399998	OCHEM	2	1	CC[NH+](CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4998	CCN(CC)CCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12