Mrv1652309152017202D 10 9 0 0 0 0 999 V2000 10014.207710014.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10014.923910014.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10013.492110014.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10014.207710013.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10015.638310014.3706 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10012.778410014.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10013.492110015.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10015.224710013.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10016.354710014.7845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10016.049710013.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > <DATABASE_ID> LMDB00122 > <DATABASE_NAME> LMDB > <SMILES> OC(=O)C(=C)OP(O)(O)=O > <INCHI_IDENTIFIER> InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) > <INCHI_KEY> DTBNBXWJWCWCIK-UHFFFAOYSA-N > <FORMULA> C3H5O6P > <MOLECULAR_WEIGHT> 168.042 > <EXACT_MASS> 167.982374404 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 15 > <JCHEM_AVERAGE_POLARIZABILITY> 11.570833644416727 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(phosphonooxy)prop-2-enoic acid > <ALOGPS_LOGP> -1.22 > <JCHEM_LOGP> -0.6395755343333333 > <ALOGPS_LOGS> -1.10 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 3.5517999477775644 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.7594134980317975 > <JCHEM_POLAR_SURFACE_AREA> 104.06 > <JCHEM_REFRACTIVITY> 30.131700000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.32e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> phosphoenolpyruvic acid > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00122 > <GENERIC_NAME> Phosphoenolpyruvic acid $$$$