Mrv0541 08221313392D          

 24 26  0  0  0  0            999 V2000
   -0.5821    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -2.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939    1.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -1.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    0.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 10  9  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000804

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H

> <INCHI_KEY>
RDNLAULGBSQZMP-UHFFFAOYSA-N

> <FORMULA>
C21H30ClNO

> <MOLECULAR_WEIGHT>
347.922

> <EXACT_MASS>
347.201592294

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949900177798726

> <JCHEM_AVERAGE_POLARIZABILITY>
36.843207253684675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{bicyclo[2.2.1]hept-5-en-2-yl}-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.5365074619999994

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.820096784776485

> <JCHEM_PKA_STRONGEST_BASIC>
9.297995719799305

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
97.01579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000804

> <NAME>
Biperiden hydrochloride

> <DRUG_DRUGBANK_ID>
DB00810

> <DRUG_NAME>
Biperiden

> <CAS_NUMBER>
1235-82-1

> <UNII>
K35N76CUHF

$$$$