Mrv1652310211600162D          

 33 36  0  0  0  0            999 V2000
    1.1091   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    2.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    0.8147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -1.3583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -3.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -3.3500    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
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 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  2 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
 22 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12408

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)N1CC(C1)OC1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32)

> <INCHI_KEY>
WGOJWDWKHJHXSV-UHFFFAOYSA-N

> <FORMULA>
C28H32N2O3

> <MOLECULAR_WEIGHT>
444.575

> <EXACT_MASS>
444.241292898

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.69257445533704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[3-(3-hydroxyphenoxy)azetidin-1-yl]-5-methyl-2,2-diphenylhexanamide

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.123939397333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.204232397775165

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.47981615532396

> <JCHEM_PKA_STRONGEST_BASIC>
7.269607374424065

> <JCHEM_POLAR_SURFACE_AREA>
75.79

> <JCHEM_REFRACTIVITY>
130.38660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-(3-hydroxyphenoxy)azetidin-1-yl]-5-methyl-2,2-diphenylhexanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12408

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-03635659

$$$$