pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.4	IUPAC digitized pKa	1	0	C[C@H](Cc1ccccc1)NCCNCC[NH2+][C@@H](C)Cc1ccccc1,C[C@H](Cc1ccccc1)NCC[NH2+]CCN[C@@H](C)Cc1ccccc1	C[C@H](Cc1ccccc1)NCCNCCN[C@@H](C)Cc1ccccc1	mol5853	CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1
8.18	IUPAC digitized pKa	2	1	C[C@H](Cc1ccccc1)[NH2+]CCNCC[NH2+][C@@H](C)Cc1ccccc1	C[C@H](Cc1ccccc1)NCCNCC[NH2+][C@@H](C)Cc1ccccc1,C[C@H](Cc1ccccc1)NCC[NH2+]CCN[C@@H](C)Cc1ccccc1	mol5853	CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1
3.25	IUPAC digitized pKa	3	2	C[C@H](Cc1ccccc1)[NH2+]CC[NH2+]CC[NH2+][C@@H](C)Cc1ccccc1	C[C@H](Cc1ccccc1)[NH2+]CCNCC[NH2+][C@@H](C)Cc1ccccc1	mol5853	CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1