pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.95	AttenGpKa training set	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCNCC3)nc21	mol29821	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
5.25	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cnc([NH+]3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)nc21	mol29821	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
6.35	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cnc([NH+]3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)nc21	mol29821	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21