pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.85	AttenGpKa training set	3	2	C[NH+](C)CCNc1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O	CN(C)CC[NH2+]c1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O,CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O,C[NH+](C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O	mol24424	CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCCN(C)C)ccc(c34)C1=O)C2=O