pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.77	IUPAC digitized pKa	1	0	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.54	IUPAC digitized pKa	1	0	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.05	OCHEM	1	0	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.52	OCHEM	1	0	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.8	OCHEM	1	0	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
10.0	OCHEM	1	0	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.2	IUPAC digitized pKa	2	1	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.12	IUPAC digitized pKa	2	1	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.0	IUPAC digitized pKa	2	1	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.46	OCHEM	2	1	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
5.4	OCHEM	2	1	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12