pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.51	AttenGpKa training set	1	0	CN1CCc2nc3c(c([NH3+])c2C1)CCCN3C,CN1CCc2[nH+]c3c(c(N)c2C1)CCCN3C,CN1CCCc2c1nc1c(c2N)C[NH+](C)CC1,CN1CCc2nc3c(c(N)c2C1)CCC[NH+]3C	CN1CCc2nc3c(c(N)c2C1)CCCN3C	mol29629	CN1CCc2nc3c(c(N)c2C1)CCCN3C
6.54	AttenGpKa training set	2	1	CN1CCCc2c1nc1c(c2[NH3+])C[NH+](C)CC1,C[NH+]1CCc2nc3c(c(N)c2C1)CCC[NH+]3C,CN1CCCc2c1[nH+]c1c(c2N)C[NH+](C)CC1	CN1CCc2nc3c(c([NH3+])c2C1)CCCN3C,CN1CCc2[nH+]c3c(c(N)c2C1)CCCN3C,CN1CCCc2c1nc1c(c2N)C[NH+](C)CC1,CN1CCc2nc3c(c(N)c2C1)CCC[NH+]3C	mol29629	CN1CCc2nc3c(c(N)c2C1)CCCN3C