Mrv0541 08221314152D          

 24 25  0  0  0  0            999 V2000
   -2.9772    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   -1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647    1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5022    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -0.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    1.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 11  4  1  0  0  0  0
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 14  7  2  0  0  0  0
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 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
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 19 12  1  0  0  0  0
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 20 14  1  0  0  0  0
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 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000395

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO.ClH/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22;/h1-2,4-7,11-14,23H,3,8-10,15-18H2;1H

> <INCHI_KEY>
AVZIYZHXZAYGJS-UHFFFAOYSA-N

> <FORMULA>
C21H28ClNO

> <MOLECULAR_WEIGHT>
345.906

> <EXACT_MASS>
345.18594223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9941919038964093

> <JCHEM_AVERAGE_POLARIZABILITY>
37.031418287029275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-diphenyl-4-(piperidin-1-yl)butan-1-ol hydrochloride

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.221518408333333

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.398821031355267

> <JCHEM_PKA_STRONGEST_BASIC>
9.233466452494154

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
96.91839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000395

> <NAME>
Diphenidol hydrochloride

> <DRUG_DRUGBANK_ID>
DB01231

> <DRUG_NAME>
Diphenidol

> <CAS_NUMBER>
3254-89-5

> <UNII>
DG355XWQ4T

$$$$