pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.45	IUPAC digitized pKa	1	0	CC[C@@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	CC[C@@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	mol5172	CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32
8.48	IUPAC digitized pKa	1	0	CC[C@@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	CC[C@@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	mol5172	CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32
8.46	OCHEM	1	0	CC[C@@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	CC[C@@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	mol5172	CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32
2.7	IUPAC digitized pKa	2	1	CC[C@@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5[NH2+][C@H]4CC1)[C@@H]32	CC[C@@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	mol5172	CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32