Mrv1652310201622372D          

 29 32  0  0  1  0            999 V2000
   -2.9646   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    2.0009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 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
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11650

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1OC1CCCC1)[C@H]1CNC(=O)[C@H](CC2=CC(C)=CC=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1

> <INCHI_KEY>
ABEJDMOBAFLQNJ-NHCUHLMSSA-N

> <FORMULA>
C25H31NO3

> <MOLECULAR_WEIGHT>
393.527

> <EXACT_MASS>
393.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.04701146868183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5S)-5-[3-(cyclopentyloxy)-4-methoxyphenyl]-3-[(3-methylphenyl)methyl]piperidin-2-one

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.037875806333334

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.48239437970281

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4698557691679461

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
115.07679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5S)-5-[3-(cyclopentyloxy)-4-methoxyphenyl]-3-[(3-methylphenyl)methyl]piperidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11650

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
HT-0712

$$$$