pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.42000007629395	QSARToolbox	4	3	C[NH+]1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])[NH+]1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CC[NH+]([C@]2(C[NH3+])[C@@H]3CN(C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(CN)N1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(CN)[NH+]1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1	mol37822	CN1C[C@@H]2[C@H](C1)[C@]2(CN)N1CCN([C@]2(CN)[C@@H]3CN(C)C[C@@H]32)CC1