pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.221848994493484	QSARToolbox	3	2	Cc1nc(N)c(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CCO)c2C)c[nH+]1,Cc1[nH+]cc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CCO)c2C)c([NH3+])n1	Cc1ncc(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)n1,Cc1[nH+]cc(C[n+]2c([C@](O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)[nH+]1	mol36024	Cc1ncc(C[n+]2c(C(O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c(N)n1