2376771
  -OEChem-10051721093D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.5482   -2.5228   -0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050    1.1730   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    1.2731   -1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -0.6963   -0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -0.3029    0.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    0.3606    0.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9204    0.7486    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081   -1.1456    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.4396    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -0.1679    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.9815   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.0289    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -1.2311   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    1.1615    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -1.0984   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    0.0978   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.2369   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    1.5426    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377    0.7039    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    1.7338    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    0.7372    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081   -1.5278   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -1.6436    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    1.8805    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -2.1850   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    2.1082    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -1.9406   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923    1.5740   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    1.7488    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    2.3631   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673    1.4470   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  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
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07825

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1

> <INCHI_KEY>
SQGYWRZISBCKMW-JTQLQIEISA-N

> <FORMULA>
C13H13NO4

> <MOLECULAR_WEIGHT>
247.2466

> <EXACT_MASS>
247.084457909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995778352485089

> <JCHEM_AVERAGE_POLARIZABILITY>
25.125654206956618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.23832470800000008

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.108528692861245

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6256661568755204

> <JCHEM_PKA_STRONGEST_BASIC>
-4.105272518202368

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
63.42090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$