pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.19000005722046	QSARToolbox	1	0	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/S)CCO)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(/S)CCO)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/S)CC[OH2+])N(C=O)Cc1cnc(C)nc1N	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N	mol36009	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N
7.30000019073486	QSARToolbox	1	0	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/S)CCO)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(/S)CCO)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/S)CC[OH2+])N(C=O)Cc1cnc(C)nc1N	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N	mol36009	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N