pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.4	Datawarrior	0	-1	CC(=C([S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N	CC(=C([S-])CCO)N(C=O)Cc1cnc(C)nc1N	mol15569	CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N
4.19	Datawarrior	1	0	CC(=C(S)CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1[NH3+]	CC(=C([S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N	mol15569	CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N
4.1900001	OCHEM	1	0	CC(=C(S)CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1[NH3+]	CC(=C([S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N	mol15569	CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N