pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.2	Datawarrior	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
10.4	OCHEM	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
10.32	OCHEM	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
10.1	Baltruschat ChEMBL	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
10.1999998092651	QSARToolbox	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
9.38	AttenGpKa training set	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C