Mrv1652309032023572D 8 7 0 0 0 0 999 V2000 11.8291 -13.0248 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.5436 -12.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1146 -13.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4166 -12.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2416 -13.7393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6871 -13.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2581 -13.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9725 -12.6123 0.0000 C 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 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > <DATABASE_ID> LMDB00879 > <DATABASE_NAME> LMDB > <SMILES> NCCOP(O)(O)=O > <INCHI_IDENTIFIER> InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) > <INCHI_KEY> SUHOOTKUPISOBE-UHFFFAOYSA-N > <FORMULA> C2H8NO4P > <MOLECULAR_WEIGHT> 141.063 > <EXACT_MASS> 141.019094261 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 16 > <JCHEM_AVERAGE_POLARIZABILITY> 11.11675089618825 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2-aminoethoxy)phosphonic acid > <ALOGPS_LOGP> -1.54 > <JCHEM_LOGP> -2.4512986210264835 > <ALOGPS_LOGS> -0.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 6.565826815298373 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.5391795005429323 > <JCHEM_PKA_STRONGEST_BASIC> 10.017192603268537 > <JCHEM_POLAR_SURFACE_AREA> 92.77999999999999 > <JCHEM_REFRACTIVITY> 27.084 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.58e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> phosphorylethanolamine > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00879 > <GENERIC_NAME> Ethanolaminephosphate $$$$