4498
  -OEChem-03242117483D

 20 20  0     1  0  0  0  0  0999 V2000
   -2.5768   -0.7058   -0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    0.8011    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    1.1221   -0.4857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.0806   -0.3900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3142   -1.2290    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -1.2891    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    1.2355   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    0.0710    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    0.0749    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -0.2954   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -2.1831    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -1.0968    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -2.0399    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -1.6111   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    2.0238   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    1.5682    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    0.3363    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.0064    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    2.0124   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.6193   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08849

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)

> <INCHI_KEY>
XJLSEXAGTJCILF-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.159

> <EXACT_MASS>
129.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002678632392275615

> <JCHEM_AVERAGE_POLARIZABILITY>
13.3475021622132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperidine-3-carboxylic acid

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-2.435624186233799

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.793972525745448

> <JCHEM_PKA_STRONGEST_BASIC>
10.240815714921297

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
32.9213

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nipecotic acid

> <JCHEM_VEBER_RULE>
0

$$$$