pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0	Baltruschat ChEMBL	1	0	Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CCN(C)CC1,Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1	Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1	mol58	Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
8.5	Baltruschat ChEMBL	1	0	Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CCN(C)CC1,Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1	Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1	mol58	Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
7.8	OCHEM	2	1	Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CC[NH+](C)CC1,Cc1cc2c(s1)[NH2+]c1ccccc1N=C2N1CC[NH+](C)CC1	Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CCN(C)CC1,Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1	mol58	Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
4.66	Baltruschat ChEMBL	2	1	Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CC[NH+](C)CC1,Cc1cc2c(s1)[NH2+]c1ccccc1N=C2N1CC[NH+](C)CC1	Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CCN(C)CC1,Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1	mol58	Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1