pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.58	SAMPL6	0	-1	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	O=C(CCc1nc2ccccc2c(=O)[n-]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	SM18	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
2.15	SAMPL6	1	0	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1[nH+]cc(Cc2ccc(F)c(F)c2)s1,O=C(CCc1[nH]c(=O)c2ccccc2[nH+]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	SM18	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
11.02	SAMPL6	-1	-2	O=C(CCc1nc2ccccc2c(=O)[n-]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	""	SM18	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1