pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.73	OCHEM	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
9.06	OCHEM	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
6.6	Baltruschat ChEMBL	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
9.37	Baltruschat ChEMBL	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
4.84	Baltruschat ChEMBL	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
8.7	Baltruschat ChEMBL	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
6.40000009536743	QSARToolbox	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
5.40000009536743	QSARToolbox	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1