3532
  -OEChem-10051721303D

 18 18  0     0  0  0  0  0  0999 V2000
    2.2442    1.1125    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583   -0.9687   -0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    1.1106   -0.4961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    0.0802    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -1.2917    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    1.2590   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -0.0427   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -1.2202    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.0389   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    0.0135    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    0.3687    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -1.7261   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -1.9668    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    1.8265    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    1.8600   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    2.0018   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -2.1566    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    1.1497    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08848

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)

> <INCHI_KEY>
QTDZOWFRBNTPQR-UHFFFAOYSA-N

> <FORMULA>
C6H9NO2

> <MOLECULAR_WEIGHT>
127.1412

> <EXACT_MASS>
127.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001247844861721803

> <JCHEM_AVERAGE_POLARIZABILITY>
12.847179589380715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5,6-tetrahydropyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-2.5854339168739813

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.571960410080911

> <JCHEM_PKA_STRONGEST_BASIC>
9.767888308840712

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
33.7972

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$