pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.15	AttenGpKa training set	1	0	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21	mol292	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
6.0	OCHEM	2	1	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol292	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
6.02	AttenGpKa training set	2	1	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol292	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21