Mrv1909 03242121482D          

  9  9  0  0  0  0            999 V2000
    1.4294    0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    1.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08849

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08849

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nipecotic acid

$$$$