pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.7	Baltruschat ChEMBL	2	1	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	mol17329	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O