pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.0	Baltruschat ChEMBL	2	1	CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)CC(C)=N3)[nH+]c2c1,CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)CC(C)=[NH+]3)nc2c1,CCc1ccc2c(C)nc(NC3=[NH+]C(C)(C)CC(C)=[NH+]3)nc2c1,CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=[NH+]3)[nH+]c2c1	CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=N3)[nH+]c2c1,CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=[NH+]3)nc2c1,CCc1ccc2c(C)nc(NC3=[NH+]C(C)(C)CC(C)=N3)nc2c1,CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)CC(C)=N3)nc2c1	mol18437	CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=N3)nc2c1