92258
  -OEChem-11222217203D

 35 35  0     1  0  0  0  0  0999 V2000
    2.6975   -2.2871    1.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -1.5767   -1.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -1.8875   -0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    2.8754   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -1.3057    0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    3.4325    0.8901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -1.1964   -0.4659 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1552    0.2565   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    1.1662    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -1.5758    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -1.4892   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -1.8027    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -0.5087    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    2.5628   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    0.7026    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696   -0.7518   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463    1.6909    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    0.2366   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237    1.4579   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -1.7922   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    0.2652   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    0.6679   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    1.2286    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.7876    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -1.2243    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -1.5418    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -2.5700    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    0.8945    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -1.6988   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    2.6422    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739    0.0554   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -2.6865    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4754    2.2276   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    3.1448    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    4.4003    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03515

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JFLIEFSWGNOPJJ-JTQLQIEISA-N/SDF?record_type=3d

> <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>
264.281

> <EXACT_MASS>
264.111007003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02781689477876495

> <JCHEM_AVERAGE_POLARIZABILITY>
26.149931573762053

> <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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.014706910279989

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8975375279453606

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5334406653959398

> <JCHEM_POLAR_SURFACE_AREA>
109.49000000000001

> <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

$$$$