17429
  -OEChem-02282013393D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8040    0.3535   -0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -0.2454    0.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    0.2961   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    1.3942   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -1.0789   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    1.0969    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -1.3416    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -0.4749   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    0.3075    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    0.4922   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    1.4674   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    2.3622    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -1.8589   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -1.1269   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    1.8427    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    1.1436    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -1.4220    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -2.2873    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -1.5433   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04113

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2

> <INCHI_KEY>
FEWLNYSYJNLUOO-UHFFFAOYSA-N

> <FORMULA>
C6H11NO

> <MOLECULAR_WEIGHT>
113.1576

> <EXACT_MASS>
113.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.172506834455611e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
12.497227479907957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperidine-1-carbaldehyde

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.2187312269999998

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0876447040089499

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
31.910799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
1

$$$$