pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.23	Datawarrior	1	0	C[C@@H](CN1CCCC(C)(C)C1)Nc1cccc[nH+]1,C[C@@H](CN1CCCC(C)(C)C1)[NH2+]c1ccccn1,C[C@@H](C[NH+]1CCCC(C)(C)C1)Nc1ccccn1	C[C@@H](CN1CCCC(C)(C)C1)Nc1ccccn1	mol14974	CC(CN1CCCC(C)(C)C1)Nc1ccccn1
9.2299995	OCHEM	1	0	C[C@@H](CN1CCCC(C)(C)C1)Nc1cccc[nH+]1,C[C@@H](CN1CCCC(C)(C)C1)[NH2+]c1ccccn1,C[C@@H](C[NH+]1CCCC(C)(C)C1)Nc1ccccn1	C[C@@H](CN1CCCC(C)(C)C1)Nc1ccccn1	mol14974	CC(CN1CCCC(C)(C)C1)Nc1ccccn1
9.22999954223633	QSARToolbox	1	0	C[C@@H](CN1CCCC(C)(C)C1)Nc1cccc[nH+]1,C[C@@H](CN1CCCC(C)(C)C1)[NH2+]c1ccccn1,C[C@@H](C[NH+]1CCCC(C)(C)C1)Nc1ccccn1	C[C@@H](CN1CCCC(C)(C)C1)Nc1ccccn1	mol14974	CC(CN1CCCC(C)(C)C1)Nc1ccccn1