Mrv1533004241520222D          

 22 23  0  0  0  0            999 V2000
    0.2280    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -1.7776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345    0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    0.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001008

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO.ClH/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H

> <INCHI_KEY>
ZFSPFXJSEHCTTR-UHFFFAOYSA-N

> <FORMULA>
C19H30ClNO

> <MOLECULAR_WEIGHT>
323.91

> <EXACT_MASS>
323.2015923

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.63621856909057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.7881168286666655

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840035829959252

> <JCHEM_PKA_STRONGEST_BASIC>
9.44682993882947

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
88.60420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procyclidine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001008

> <NAME>
Procyclidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00387

> <DRUG_NAME>
Procyclidine

> <CAS_NUMBER>
1508-76-5

> <UNII>
CQC932Z7YW

$$$$