pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.7	Baltruschat ChEMBL	2	1	Nc1nc[nH+]c2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](C[NH+]2CC[S+]([O-])CC2)C1,[NH3+]c1ncnc2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](C[NH+]2CC[S+]([O-])CC2)C1,Nc1[nH+]cnc2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](C[NH+]2CC[S+]([O-])CC2)C1	Nc1ncnc2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](C[NH+]2CC[S+]([O-])CC2)C1	mol21092	Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1