95162843
  -OEChem-03052113163D

 32 33  0     1  0  0  0  0  0999 V2000
   -4.3366    0.3779    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    2.4722    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    2.6785   -0.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.2980   -0.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -0.2612   -0.7708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8619   -1.7733   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.4641    0.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7127   -2.1383    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -1.6624    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -0.2333   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    0.0310    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    1.9721    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525   -0.3102   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -0.0245    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -0.7070   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.4212    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -0.7626   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -0.0513   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -2.1928   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -2.2562   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    0.2445    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -1.7028    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083   -3.2253    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    1.2215   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -1.7602    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -2.2980   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -0.2563   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    0.2405    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.9667   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -0.4637    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -1.0700   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    3.4429    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03282

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C(O)=O)(C1=CC=CC=C1)[C@@]1([H])CCCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO3/c15-11-8-4-7-10(14-11)12(13(16)17)9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2,(H,14,15)(H,16,17)/t10-,12-/m1/s1

> <INCHI_KEY>
YMVXGJVBWQZTTL-ZYHUDNBSSA-N

> <FORMULA>
C13H15NO3

> <MOLECULAR_WEIGHT>
233.267

> <EXACT_MASS>
233.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9978372858822452

> <JCHEM_AVERAGE_POLARIZABILITY>
23.95317951928296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(2R)-6-oxopiperidin-2-yl]-2-phenylacetic acid

> <JCHEM_LOGP>
1.3165127323333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.439212469504257

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.335946611887622

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5419473836240847

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
61.98260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$