pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.3	Baltruschat ChEMBL	1	0	Cc1ncsc1CCOc1ccc2c(c1)-c1[nH][nH+]c(-c3ccc(C#N)nc3)c1C2,Cc1[nH+]csc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2,Cc1ncsc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)[nH+]c3)c1C2	Cc1ncsc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2	mol19080	Cc1ncsc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2