pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.4	IUPAC digitized pKa	2	1	CC[NH+](CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(cc(N)c4ccccc43)[o+]c2c1,CCN(CC)c1ccc2nc3c(cc([NH3+])c4ccccc43)[o+]c2c1	CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1	mol5759	CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1
0.44	IUPAC digitized pKa	3	2	CC[NH+](CC)c1ccc2[nH+]c3c(cc(N)c4ccccc43)[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(cc([NH3+])c4ccccc43)[o+]c2c1,CC[NH+](CC)c1ccc2nc3c(cc([NH3+])c4ccccc43)[o+]c2c1	CC[NH+](CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(cc(N)c4ccccc43)[o+]c2c1,CCN(CC)c1ccc2nc3c(cc([NH3+])c4ccccc43)[o+]c2c1	mol5759	CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1