1231
  Mrv0541 02231215202D          

 23 25  0  0  0  0            999 V2000
    1.9058    0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01231

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO/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

> <INCHI_KEY>
OGAKLTJNUQRZJU-UHFFFAOYSA-N

> <FORMULA>
C21H27NO

> <MOLECULAR_WEIGHT>
309.4452

> <EXACT_MASS>
309.209264491

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9941919038964093

> <JCHEM_AVERAGE_POLARIZABILITY>
36.660243696209086

> <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

> <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>
96.91840000000003

> <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>
DB01231

> <SECONDARY_ACCESSION_NUMBERS>
APRD00929

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Diphenidol

> <SYNONYMS>
alpha,alpha-Diphenyl-1-piperidinebutanol; Difenidol; Difénidol; Difenidolo; Difenidolum; Diphenidol; Diphenyl(3-(1-piperidyl)propyl)carbinol

> <PRODUCTS>
Vontrol

> <INTERNATIONAL_BRANDS>
Satanolon; Verterge; Yesdol

> <SALTS>
Diphenidol hydrochloride

$$$$