836
  Mrv1909 08112215182D          

 35 38  0  0  0  0            999 V2000
    6.4895    4.5228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253   -2.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -4.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -4.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686   -3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -4.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -3.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  6  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
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 23 30  2  0  0  0  0
 24 26  2  0  0  0  0
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 27 33  2  0  0  0  0
 28 34  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03540

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H33ClN2O3/c1-31(22-33)27(34)29(24-8-4-2-5-9-24,25-10-6-3-7-11-25)18-21-32-19-16-28(35,17-20-32)23-12-14-26(30)15-13-23/h2-15,33,35H,16-22H2,1H3

> <INCHI_KEY>
MSTOAXLMYAXYLY-UHFFFAOYSA-N

> <FORMULA>
C29H33ClN2O3

> <MOLECULAR_WEIGHT>
493.04

> <EXACT_MASS>
492.2179706

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961180033532384

> <JCHEM_AVERAGE_POLARIZABILITY>
53.28711528580649

> <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-(hydroxymethyl)-N-methyl-2,2-diphenylbutanamide

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.191189788999999

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.296158427002256

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.692139019416182

> <JCHEM_PKA_STRONGEST_BASIC>
9.409284118214634

> <JCHEM_POLAR_SURFACE_AREA>
64.01

> <JCHEM_REFRACTIVITY>
140.42080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethyl loperamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03540

> <NAME>
Loperamide carbinolamide metabolite

$$$$