pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.87	Datawarrior	1	0	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14359	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.86999988555908	QSARToolbox	1	0	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14359	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC