pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.53	Datawarrior	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
4.5300002	OCHEM	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
4.53000020980835	QSARToolbox	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
4.53999996185303	QSARToolbox	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
4.54	AttenGpKa training set	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C