Mrv1652306031607292D          

 31 34  0  0  0  0            999 V2000
   -0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 19  1  0  0  0  0
 22  1  1  0  0  0  0
 22  9  2  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  2  0  0  0  0
 26 14  2  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 29 19  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
 31 20  1  0  0  0  0
 31 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13788

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC=C1CN1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2Cl)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3

> <INCHI_KEY>
VEVSKUJZSMGTMM-UHFFFAOYSA-N

> <FORMULA>
C27H31ClN2O

> <MOLECULAR_WEIGHT>
435.01

> <EXACT_MASS>
434.2124913

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.988596461535124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(2-chlorophenyl)(phenyl)methoxy]ethyl}-4-[(2-methylphenyl)methyl]piperazine

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
6.340966024

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.928924968246509

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
130.43569999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorbenzoxamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chlorbenzoxamine

> <SYNONYMS>
Chlorbenzoxamine

$$$$