pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.41	IUPAC digitized pKa	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
9.48	Datawarrior	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
9.4799995	OCHEM	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
9.55000019073486	QSARToolbox	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
9.30000019073486	QSARToolbox	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
8.81999969482422	QSARToolbox	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
9.456666667	AttenGpKa training set	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2