pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.63	AttenGpKa training set	0	-1	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[n-]2)c1C,COCCCOc1ccnc([CH-]S(=O)(=O)c2nc3ccccc3[nH]2)c1C	mol29969	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C
4.7	AttenGpKa training set	1	0	COCCCOc1ccnc(CS(=O)(=O)c2[nH]c3ccccc3[nH+]2)c1C,COCCCOc1cc[nH+]c(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C,COCCCOc1ccnc(CS(=O)(=[OH+])c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C	mol29969	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C