pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	AttenGpKa training set	1	0	CC[C@H](CO)Nc1nc([NH2+]Cc2ccccc2)c2ncn(C(C)C)c2n1,CC[C@H](C[OH2+])Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,CC[C@H](CO)[NH2+]c1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(NCc2ccccc2)[nH+]1,CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2[nH+]1,CC[C@H](CO)Nc1nc(NCc2ccccc2)c2[nH+]cn(C(C)C)c2n1	CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1	mol29938	CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1