Mrv0541 08221314152D          

 22 23  0  0  0  0            999 V2000
   -0.8506    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    2.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000807

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO.ClH/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-19H,12-15H2,1H3;1H

> <INCHI_KEY>
LPRLDRXGWKXRMQ-UHFFFAOYSA-N

> <FORMULA>
C19H24ClNO

> <MOLECULAR_WEIGHT>
317.853

> <EXACT_MASS>
317.154642102

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9867220559689638

> <JCHEM_AVERAGE_POLARIZABILITY>
32.77554346361681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diphenylmethoxy)-1-methylpiperidine hydrochloride

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.6600688666666668

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.871064002267847

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
87.35900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000807

> <NAME>
Diphenylpyraline hydrochloride

> <DRUG_DRUGBANK_ID>
DB01146

> <DRUG_NAME>
Diphenylpyraline

> <CAS_NUMBER>
132-18-3

> <UNII>
G9FU7F1E87

$$$$