pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	Baltruschat ChEMBL	1	0	Cc1nc(N)sc1-c1cc[nH+]c(Nc2ccc(N3CCOCC3)cc2)n1,Cc1[nH+]c(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,Cc1nc([NH3+])sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,Cc1nc(N)sc1-c1ccnc(Nc2ccc([NH+]3CCOCC3)cc2)n1,Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)[nH+]1,Cc1nc(N)sc1-c1ccnc([NH2+]c2ccc(N3CCOCC3)cc2)n1	Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1	mol16134	Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1