376
  Mrv0541 02231214382D          

 22 24  0  0  1  0            999 V2000
    1.9058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00376

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2

> <INCHI_KEY>
HWHLPVGTWGOCJO-UHFFFAOYSA-N

> <FORMULA>
C20H31NO

> <MOLECULAR_WEIGHT>
301.4662

> <EXACT_MASS>
301.240564619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9952630300510751

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72713263302081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.232685493666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840029637408257

> <JCHEM_PKA_STRONGEST_BASIC>
9.322450553606302

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
93.20520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00376

> <SECONDARY_ACCESSION_NUMBERS>
APRD00070

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trihexyphenidyl

> <SYNONYMS>
Trihexifenidilo; Trihexyphenidyl; Trihexyphénidyle; Trihexyphenidylum

> <PRODUCTS>
Aparkane Tab 2mg; Aparkane Tab 5mg; Artane Elx 2mg/5ml; Artane Tab 2mg; Artane Tab 5mg; Novo-hexidyl 2mg; Novo-hexidyl 5mg; Nu-trihexyphenidyl; PMS Trihexyphenidyl; PMS-trihexyphenidyl; PMS-trihexyphenidyl Elx 0.4mg/ml; Trihexyphen 5 Tab 5mg; Trihexyphen Tab 2mg; Trihexyphenidyl; Trihexyphenidyl Hydrochloride; Trihexyphenidyl hydrochloride

> <INTERNATIONAL_BRANDS>
ACA; Acamed; Altant; Apo-trihex; Artane; Artine; Atan; Benzhexol; Benzox; Bexol; Broflex; Cyclodol; Dyskinil; Ea Ten; Hexymer; Hipokinon; Lahexy; Pacitane; Pakisonal; Parales; Parcisol; Pargitan; Parkin; Parkinane; Parkines; Parkinidyl; Parkisan; Parkitane; Parkizol; Tonaril

> <SALTS>
Trihexyphenidyl hydrochloride

$$$$