pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.7	OCHEM	1	0	Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2,Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2	mol385	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
8.71	OCHEM	1	0	Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2,Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2	mol385	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
8.54	OCHEM	1	0	Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2,Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2	mol385	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
11.16	Baltruschat ChEMBL	1	0	Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2,Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2	mol385	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
3.48	OCHEM	2	1	Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=[NH+]c1ccccc1O2	Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2,Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2	mol385	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
3.38	Baltruschat ChEMBL	2	1	Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=[NH+]c1ccccc1O2	Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2,Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2	mol385	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2