pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.46	Datawarrior	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.42	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.45	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.14	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.52	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.6	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.5	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.53	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.46000003814697	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.52999973297119	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.4399995803833	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.31999969482422	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.42000007629395	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.22999954223633	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.44	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12