pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.22	Baltruschat ChEMBL	1	0	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)[nH+]c13)[C@@H](O)C2	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2	mol19475	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2
6.21999979019165	QSARToolbox	1	0	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)[nH+]c13)[C@@H](O)C2	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2	mol19475	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2