pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.81	Baltruschat ChEMBL	1	0	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2[nH+]cnc3c2oc2ccccc23)CC1,S=C(NCc1ccc2c(c1)OCO2)N1CC[NH+](c2ncnc3c2oc2ccccc23)CC1,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2nc[nH+]c3c2oc2ccccc23)CC1	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1	mol16115	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
7.1	Baltruschat ChEMBL	1	0	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2[nH+]cnc3c2oc2ccccc23)CC1,S=C(NCc1ccc2c(c1)OCO2)N1CC[NH+](c2ncnc3c2oc2ccccc23)CC1,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2nc[nH+]c3c2oc2ccccc23)CC1	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1	mol16115	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
7.09	Baltruschat ChEMBL	1	0	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2[nH+]cnc3c2oc2ccccc23)CC1,S=C(NCc1ccc2c(c1)OCO2)N1CC[NH+](c2ncnc3c2oc2ccccc23)CC1,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2nc[nH+]c3c2oc2ccccc23)CC1	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1	mol16115	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1