pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.47	Datawarrior	1	0	C[NH+](C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1	CN(C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1	mol15043	CN(C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1
-2.61	Datawarrior	3	2	CN(C)c1ccc(/C=C/c2[nH+][nH+][nH+]n2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2[nH+][nH+]nn2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2[nH+]n[nH+]n2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2n[nH+][nH+]n2-c2ccccc2)cc1	CN(C)c1ccc(/C=C/c2[nH+]n[nH+]n2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2n[nH+]nn2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2nn[nH+]n2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2[nH+]nnn2-c2ccccc2)cc1,CN(C)c1ccc(/C=C/c2[nH+][nH+]nn2-c2ccccc2)cc1,CN(C)c1ccc(/C=C/c2n[nH+][nH+]n2-c2ccccc2)cc1	mol15043	CN(C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1