pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.73	Baltruschat ChEMBL	3	2	c1ccc(CN2CCC(Nc3[nH+]c([NH+]4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)[nH+]c4[nH+]c[nH]c34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c([NH+]4CCCCC4)nc4[nH+]c[nH]c34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3[nH+]c([NH+]4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc([NH+]4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1	c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)nc4[nH+]c[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3[nH+]c(N4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1	mol16483	c1ccc(CN2CCC(Nc3nc(N4CCCCC4)nc4nc[nH]c34)CC2)cc1