Mrv1718004231812222D          

 20 20  0  0  0  0            999 V2000
   -0.0479    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    0.2170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -1.6500    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
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  4 10  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002682

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCOC1=CC=CC=C1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO.ClH/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15;/h3-11H,12-14H2,1-2H3;1H

> <INCHI_KEY>
HMBOWANDONYIBI-UHFFFAOYSA-N

> <FORMULA>
C17H22ClNO

> <MOLECULAR_WEIGHT>
291.82

> <EXACT_MASS>
291.138992

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.982318586734387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(2-benzylphenoxy)ethyl]dimethylamine hydrochloride

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.9260130996666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.777292809551982

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
80.27750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyltoloxamine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002682

> <NAME>
Phenyltoloxamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11160

> <DRUG_NAME>
Phenyltoloxamine

> <CAS_NUMBER>
6152-43-8

> <UNII>
56O4H6ZT2K

$$$$