Mrv1652305301819242D 19 19 0 0 0 0 999 V2000 10001.922210001.1927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.207410001.6046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10000.493310001.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.779310001.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.493310000.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.634810001.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.349810001.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.062610001.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.777510001.1927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10004.062610002.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.922210000.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.6348 9999.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.2074 9999.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.065510001.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.350910001.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.636310001.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.636310000.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.3509 9999.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.065610000.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 4 14 1 0 0 0 0 M END > <DATABASE_ID> LMDB00473 > <DATABASE_NAME> LMDB > <SMILES> NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 > <INCHI_KEY> JFLIEFSWGNOPJJ-JTQLQIEISA-N > <FORMULA> C13H16N2O4 > <MOLECULAR_WEIGHT> 264.2771 > <EXACT_MASS> 264.11100701 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 26.55439529399692 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S)-4-carbamoyl-2-(2-phenylacetamido)butanoic acid > <ALOGPS_LOGP> -0.35 > <JCHEM_LOGP> -0.08561821066666678 > <ALOGPS_LOGS> -2.83 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.01470691027999 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.8975375279453566 > <JCHEM_PKA_STRONGEST_BASIC> -1.5334406653959398 > <JCHEM_POLAR_SURFACE_AREA> 109.49 > <JCHEM_REFRACTIVITY> 67.27560000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.88e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> phenylacetylglutamine > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00473 > <GENERIC_NAME> Alpha-N-Phenylacetyl-L-glutamine $$$$