pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.1	Manchester	1	0	O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1cnc2cc(F)ccc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)ccc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1	O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1	mol2679	O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
5.1	Manchester	2	1	O=c1cnc2cc(F)ccc2n1CC[NH+]1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)ccc2n1CC[NH+]1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1	O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1cnc2cc(F)ccc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)ccc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1	mol2679	O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1