pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.2	Baltruschat ChEMBL	1	0	Cc1nc(C)nc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)[nH+]c(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,Cc1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)nc(C)[nH+]1	Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1	mol20905	Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
4.8	Baltruschat ChEMBL	2	1	Cc1nc(C)nc([NH+]2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)[nH+]c(C)[nH+]1,Cc1nc(C)[nH+]c([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)nc(C)[nH+]1	Cc1nc(C)nc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)[nH+]c(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,Cc1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)nc(C)[nH+]1	mol20905	Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1