pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.05	Settimo	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol148	C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.66	AttenGpKa training set	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol148	C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.5	AttenGpKa training set	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol148	C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12