pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.8	Baltruschat ChEMBL	1	0	CS(=O)(=O)C1(c2cc([NH+]3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1,CS(=O)(=O)C1(c2cc(N3CCOCC3)[nH+]c(-c3cccc4[nH]ccc34)n2)CCNCC1,CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC[NH2+]CC1	CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1	mol16306	CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1