Mrv1652306231722452D          

 27 29  0  0  0  0            999 V2000
    0.7485    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -2.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.5558    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13605

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1(CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3

> <INCHI_KEY>
IPOPQVVNCFQFRK-UHFFFAOYSA-N

> <FORMULA>
C23H29NO3

> <MOLECULAR_WEIGHT>
367.489

> <EXACT_MASS>
367.214743798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.904732477419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-(3-hydroxy-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.6098983103333335

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.443496991163396

> <JCHEM_PKA_STRONGEST_BASIC>
8.618753930366063

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
107.92420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenoperidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13605

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenoperidine

> <SYNONYMS>
Phenoperidine

$$$$