pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.01	Baltruschat ChEMBL	1	0	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2[nH+]c(C)c(C)n2c1,COCCNC(=O)c1cc([NH2+][C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	mol19477	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1
6.01000022888184	QSARToolbox	1	0	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2[nH+]c(C)c(C)n2c1,COCCNC(=O)c1cc([NH2+][C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	mol19477	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1