pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.6	Baltruschat ChEMBL	3	2	CCCCNC(=[OH+])NCC[NH2+]C[C@@H](O)COc1ccc(-c2[nH]cc(C)[nH+]2)cc1,CCCCNC(=[OH+])NCC[NH2+]C[C@@H]([OH2+])COc1ccc(-c2nc(C)c[nH]2)cc1,CCCCNC(=O)NCC[NH2+]C[C@@H]([OH2+])COc1ccc(-c2[nH]cc(C)[nH+]2)cc1	CCCCNC(=O)NCC[NH2+]C[C@@H](O)COc1ccc(-c2[nH]cc(C)[nH+]2)cc1	mol19891	CCCCNC(=O)NCCNCC(O)COc1ccc(-c2nc(C)c[nH]2)cc1