Mrv1909 08112215112D          

 33 36  0  0  0  0            999 V2000
    5.0309   -4.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -5.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3164   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232    2.8299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5538   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0789   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2538   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.6961    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
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 20 21  2  0  0  0  0
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  5 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
  5 28  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01697

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)

> <INCHI_KEY>
ZMOPTLXEYOVARP-UHFFFAOYSA-N

> <FORMULA>
C28H31ClN2O2

> <MOLECULAR_WEIGHT>
463.02

> <EXACT_MASS>
462.2074059

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0013716660334775

> <JCHEM_AVERAGE_POLARIZABILITY>
50.71214276530189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-methyl-2,2-diphenylbutanamide

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.5475147929999995

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.793846310094443

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.956883437141315

> <JCHEM_PKA_STRONGEST_BASIC>
9.427410929621686

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
134.4223

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethyl loperamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01697

> <NAME>
N-Desmethyloperamide

> <UNII>
0R07BFN7L3

$$$$