pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.4	Manchester	1	0	COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1,COc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1	COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1	mol2688	COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
5.6	Manchester	2	1	COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1,COc1ccc2ccc(=O)n(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1	COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1,COc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1	mol2688	COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1