Mrv1572003281620012D          

 21 22  0  0  0  0            999 V2000
    2.7013    0.0324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    0.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001777

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC(C1CCCCN1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO.ClH/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17;/h1-6,9-12,17,19-20H,7-8,13-14H2;1H

> <INCHI_KEY>
KIFIYUHFHGSNHL-UHFFFAOYSA-N

> <FORMULA>
C18H22ClNO

> <MOLECULAR_WEIGHT>
303.83

> <EXACT_MASS>
303.138992

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.639746598493993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenyl(piperidin-2-yl)methanol hydrochloride

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.320915131

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.880800556063114

> <JCHEM_PKA_STRONGEST_BASIC>
9.533847818970035

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
81.7839

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipradrol hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001777

> <NAME>
Pipradrol hydrochloride

> <DRUG_DRUGBANK_ID>
DB11584

> <DRUG_NAME>
Pipradrol

> <CAS_NUMBER>
71-78-3

> <UNII>
F6E46VR9Y2

$$$$