Mrv1909 11262014382D          

 27 29  0  0  0  0            999 V2000
    3.2150    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 17  2  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 20 21  1  0  0  0  0
 14 18  1  0  0  0  0
  3 10  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15947

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=CC=CC=C1C(=O)C1=CC=C(OCCN2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3

> <INCHI_KEY>
NZHMAQSCHUSSSJ-UHFFFAOYSA-N

> <FORMULA>
C22H25NO4

> <MOLECULAR_WEIGHT>
367.445

> <EXACT_MASS>
367.178358289

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000476448605

> <JCHEM_AVERAGE_POLARIZABILITY>
41.18033697140226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}benzoate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.147415205666667

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.626921583682572

> <JCHEM_POLAR_SURFACE_AREA>
55.84000000000001

> <JCHEM_REFRACTIVITY>
105.28309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pitofenone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15947

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pitofenone

> <SYNONYMS>
Pitofenona; Pitofenone; Pitofenonum

> <SALTS>
Pitofenone hydrochloride

$$$$