pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0	OCHEM	1	0	CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1	CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1	mol17321	CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
4.0	OCHEM	2	1	CC[NH+](CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc([NH3+])c3C#N)cc3scc(C)n3c2=O)c1,CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)[NH2+]c3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3[nH+]cnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3[nH+]cnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)[NH2+]c3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc([NH3+])c3C#N)cc3scc(C)n3c2=O)c1	CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1	mol17321	CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1