11607993
  -OEChem-09181911293D

 25 25  0     1  0  0  0  0  0999 V2000
   -1.5763    0.1777   -2.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -0.5105    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -2.0462   -0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -0.0132    0.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -0.4447    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    0.2980   -0.3479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2743   -0.3058    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -0.5525   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -0.0663   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    1.5661    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -0.8778   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.7751    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    0.1766    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -1.4889    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    0.4838   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    0.7177    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -0.9910    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    0.0041   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -1.6192   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    1.8435   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    1.3772    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    2.9917   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    3.6580    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    2.6174    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -1.2848    0.1515 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 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02789

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@H](N1CCCC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
IODGAONBTQRGGG-LURJTMIESA-N

> <FORMULA>
C8H13NO3

> <MOLECULAR_WEIGHT>
171.196

> <EXACT_MASS>
171.089543283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.374252115287067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(2-oxopyrrolidin-1-yl)butanoic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.21333671300000004

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9981213678480425

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5820271464388953

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
42.2571

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-oxopyrrolidin-1-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$