836
  Mrv1652305271900192D          

 34 37  0  0  0  0            999 V2000
    6.4896    4.5228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -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
    5.7254   -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   -2.8728    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
    6.4896    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   -4.1103    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   -4.1103    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
    5.8687   -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
  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
 13 17  1  0  0  0  0
 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
 22 29  2  0  0  0  0
 23 30  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 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
M  END
> <DATABASE_ID>
FDB023576

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

> <INCHI_KEY>
RDOIQAHITMMDAJ-UHFFFAOYSA-N

> <FORMULA>
C29H33ClN2O2

> <MOLECULAR_WEIGHT>
477.038

> <EXACT_MASS>
476.223056017

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.59475664282138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.771190858666666

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.964882601505003

> <JCHEM_PKA_STRONGEST_BASIC>
9.409298603197188

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
139.31900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imodium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023576

> <GENERIC_NAME>
Loperamide

$$$$