pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.48	OCHEM	1	0	C#CC[NH+](C)[C@H](C)Cc1ccccc1	C#CCN(C)[C@H](C)Cc1ccccc1	mol53	C#CCN(C)[C@H](C)Cc1ccccc1
7.69	Baltruschat ChEMBL	1	0	C#CC[NH+](C)[C@H](C)Cc1ccccc1	C#CCN(C)[C@H](C)Cc1ccccc1	mol53	C#CCN(C)[C@H](C)Cc1ccccc1
9.2	Baltruschat ChEMBL	1	0	C#CC[NH+](C)[C@H](C)Cc1ccccc1	C#CCN(C)[C@H](C)Cc1ccccc1	mol53	C#CCN(C)[C@H](C)Cc1ccccc1
6.516666667	AttenGpKa training set	1	0	C#CC[NH+](C)[C@H](C)Cc1ccccc1	C#CCN(C)[C@H](C)Cc1ccccc1	mol53	C#CCN(C)[C@H](C)Cc1ccccc1