pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.99	SAMPL8	0	-1	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1	COc1ncc(Cc2c[n-]c(SCc3nc4ccccc4n3C)nc2=O)cn1	SAMPL8-19	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1
4.93	SAMPL8	1	0	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)[nH+]c2=O)cn1,COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)c[nH+]1,COc1ncc(Cc2c[nH]c(SCc3[nH+]c4ccccc4n3C)nc2=O)cn1	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1	SAMPL8-19	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1