pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.85	AttenGpKa training set	1	0	CCCOP(=O)(COCCn1cnc2c(N)[nH+]c(N=C(N)N)nc21)OCCC,CCCOP(=O)(COCCn1c[nH+]c2c(N)nc(N=C(N)N)nc21)OCCC,CCCOP(=O)(COCCn1cnc2c(N)nc([NH+]=C(N)N)nc21)OCCC,CCCOP(=O)(COCCn1cnc2c([NH3+])nc(N=C(N)N)nc21)OCCC	CCCOP(=O)(COCCn1cnc2c(N)nc(N=C(N)N)nc21)OCCC	mol30027	CCCOP(=O)(COCCn1cnc2c(N)nc(N=C(N)N)nc21)OCCC