pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.3	Novartis	2	1	O=C1CCCC2(CC[NH+](c3cnc4ccccc4[nH+]3)CC2)N1Cc1c[nH]c2ccccc12,O=C1CCCC2(CC[NH+](c3c[nH+]c4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12	O=C1CCCC2(CCN(c3c[nH+]c4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12,O=C1CCCC2(CC[NH+](c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12,O=C1CCCC2(CCN(c3cnc4ccccc4[nH+]3)CC2)N1Cc1c[nH]c2ccccc12	mol3004	O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12