pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.2	AttenGpKa training set	1	0	c1ccc(C(=NCCN2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=NCC[NH+]2CCNCC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CCNCC2)c2ccccc2)cc1	c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1	mol27980	c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1
5.8	AttenGpKa training set	2	1	c1ccc(C(=NCC[NH+]2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CC[NH2+]CC2)c2ccccc2)cc1	c1ccc(C(=NCCN2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=NCC[NH+]2CCNCC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CCNCC2)c2ccccc2)cc1	mol27980	c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1
2.1	AttenGpKa training set	3	2	c1ccc(C(=[NH+]CC[NH+]2CC[NH2+]CC2)c2ccccc2)cc1	c1ccc(C(=NCC[NH+]2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CC[NH2+]CC2)c2ccccc2)cc1	mol27980	c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1