APP
  Mrv0541 02241213242D          

 13 13  0  0  0  0            999 V2000
    0.1592    0.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    1.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -0.3581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8737   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -0.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -0.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  9  1  0  0  0  0
  5 13  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07384

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCCN1C(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
JACZWLDAHFCGCC-ZETCQYMHSA-N

> <FORMULA>
C8H13NO3

> <MOLECULAR_WEIGHT>
171.1937

> <EXACT_MASS>
171.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990056240880348

> <JCHEM_AVERAGE_POLARIZABILITY>
17.43656346033456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-acetylpiperidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.042630469000000115

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.997982781822872

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5670431959366102

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
42.23120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07384

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-ACETYL-2-CARBOXYPIPERIDINE

$$$$