Mrv0541 08261312312D          

 23 24  0  0  0  0            999 V2000
   -2.9063    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -2.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    0.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    1.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    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  1  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
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000448

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO.ClH/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;1H

> <INCHI_KEY>
QDWJJTJNXAKQKD-UHFFFAOYSA-N

> <FORMULA>
C20H32ClNO

> <MOLECULAR_WEIGHT>
337.927

> <EXACT_MASS>
337.217242358

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.995263030051075

> <JCHEM_AVERAGE_POLARIZABILITY>
36.685418272370114

> <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 hydrochloride

> <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>
93.20519999999999

> <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>
DBSALT000448

> <NAME>
Trihexyphenidyl hydrochloride

> <DRUG_DRUGBANK_ID>
DB00376

> <DRUG_NAME>
Trihexyphenidyl

> <CAS_NUMBER>
52-49-3

> <UNII>
AO61G82577

$$$$