pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.48000001907349	QSARToolbox	1	0	C(=[NH+]/Nc1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1cccc[nH+]1)\c1ccc2ccccc2n1,C(=N/[NH2+]c1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1ccccn1)\c1ccc2ccccc2[nH+]1	C(=N/Nc1ccccn1)\c1ccc2ccccc2n1	mol36471	C(=N/Nc1ccccn1)\c1ccc2ccccc2n1
2.96000003814697	QSARToolbox	2	1	C(=N/[NH2+]c1ccccn1)\c1ccc2ccccc2[nH+]1,C(=[NH+]/Nc1cccc[nH+]1)\c1ccc2ccccc2n1,C(=N/[NH2+]c1cccc[nH+]1)\c1ccc2ccccc2n1,C(=[NH+]/Nc1ccccn1)\c1ccc2ccccc2[nH+]1,C(=[NH+]/[NH2+]c1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1cccc[nH+]1)\c1ccc2ccccc2[nH+]1	C(=[NH+]/Nc1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1cccc[nH+]1)\c1ccc2ccccc2n1,C(=N/[NH2+]c1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1ccccn1)\c1ccc2ccccc2[nH+]1	mol36471	C(=N/Nc1ccccn1)\c1ccc2ccccc2n1