pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.93	AttenGpKa training set	0	-1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1	Cc1ccc(Cc2c[n-]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1	mol30061	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
6.13	AttenGpKa training set	1	0	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=O)cn1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1	mol30061	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
4.06	AttenGpKa training set	2	1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=O)c[nH+]1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=O)cn1	mol30061	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
3.09	AttenGpKa training set	3	2	Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)[nH+]c2=[OH+])cn1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=O)c[nH+]1	mol30061	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1