925
  Mrv0541 02231215062D          

 21 22  0  0  1  0            999 V2000
    5.2218   -0.8249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00925

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3

> <INCHI_KEY>
QZVCTJOXCFMACW-UHFFFAOYSA-N

> <FORMULA>
C18H22ClNO

> <MOLECULAR_WEIGHT>
303.826

> <EXACT_MASS>
303.138992038

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8848284304422692

> <JCHEM_AVERAGE_POLARIZABILITY>
34.0924452059663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(2-chloroethyl)(1-phenoxypropan-2-yl)amine

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.6397570586666665

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.885513783069641

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
88.91500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00925

> <SECONDARY_ACCESSION_NUMBERS>
APRD00651

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenoxybenzamine

> <SYNONYMS>
Fenossibenzamina; Fenoxibenzamina; Phenoxybenzamine; Phenoxybenzaminum; POB

> <PRODUCTS>
Dibenzyline; Phenoxybenzamine Hydrochloride; Phenoxybenzamine hydrochloride

> <SALTS>
Phenoxybenzamine hydrochloride

$$$$