Mrv1909 02282018392D          

  9  9  0  0  0  0            999 V2000
   -0.0013    0.1803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    1.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    1.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04113

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04113

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01477

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Formylpiperidine

> <SYNONYMS>
1-Formylpiperidine; 1-Piperidinecarboxaldehyde; Formylpiperidine; Piperidinoformamide

$$$$