pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.1	Baltruschat ChEMBL	1	0	CCCC(=O)c1ccc2c(c1)N(CCC[NH+]1CCN(C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)N(CCCN1CC[NH+](C)CC1)c1ccccc1S2	CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2	mol17525	CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
3.57999992370605	QSARToolbox	2	1	CCCC(=O)c1ccc2c(c1)[NH+](CCC[NH+]1CCN(C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)[NH+](CCCN1CC[NH+](C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)N(CCC[NH+]1CC[NH+](C)CC1)c1ccccc1S2	CCCC(=O)c1ccc2c(c1)N(CCC[NH+]1CCN(C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)N(CCCN1CC[NH+](C)CC1)c1ccccc1S2	mol17525	CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2