pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.19	OCHEM	0	-1	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH-])(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
10.1	AttenGpKa training set	0	-1	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH-])(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.12	Datawarrior	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.1199999	OCHEM	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.01	OCHEM	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.0	Baltruschat ChEMBL	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.11999988555908	QSARToolbox	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.04	AttenGpKa training set	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC