pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.54	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol104	CC(C)NCC(O)COc1cccc2[nH]ccc12
9.7	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol104	CC(C)NCC(O)COc1cccc2[nH]ccc12
8.8	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol104	CC(C)NCC(O)COc1cccc2[nH]ccc12
9.53999996185303	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol104	CC(C)NCC(O)COc1cccc2[nH]ccc12
9.25	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol104	CC(C)NCC(O)COc1cccc2[nH]ccc12