Mrv1533006041517142D 10 9 0 0 0 0 999 V2000 16.5825 -9.9413 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.7575 -9.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4075 -9.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5825 -10.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5825 -9.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0563 -10.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3550 -9.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 -10.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3550 -9.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9113 -9.9825 0.0000 N 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 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > <DATABASE_ID> M2MDB004250 > <DATABASE_NAME> M2MDB > <SMILES> NCC(=O)COP(O)(O)=O > <INCHI_IDENTIFIER> InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8) > <INCHI_KEY> HIQNVODXENYOFK-UHFFFAOYSA-N > <FORMULA> C3H8NO5P > <MOLECULAR_WEIGHT> 169.073 > <EXACT_MASS> 169.01400936 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 18 > <JCHEM_AVERAGE_POLARIZABILITY> 13.091730176871096 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3-amino-2-oxopropoxy)phosphonic acid > <ALOGPS_LOGP> -2.04 > <JCHEM_LOGP> -2.7714098795561526 > <ALOGPS_LOGS> -0.92 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 6.230801018867667 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.213780601332703 > <JCHEM_PKA_STRONGEST_BASIC> 7.77266587747229 > <JCHEM_POLAR_SURFACE_AREA> 109.84999999999998 > <JCHEM_REFRACTIVITY> 32.129599999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.01e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-amino-2-oxopropyl phosphate > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB23775 > <GENERIC_NAME> 3-Amino-2-oxopropyl phosphate $$$$