Mrv0541 08221314132D          

 22 23  0  0  0  0            999 V2000
   -2.9268    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    0.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    0.9111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    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
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000820

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1

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

> <INCHI_KEY>
WBCWFMFZMRFRLT-UHFFFAOYSA-N

> <FORMULA>
C19H30ClNO

> <MOLECULAR_WEIGHT>
323.901

> <EXACT_MASS>
323.201592294

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9952630300510725

> <JCHEM_AVERAGE_POLARIZABILITY>
34.72768087113452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.7881168286666655

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840029634547864

> <JCHEM_PKA_STRONGEST_BASIC>
9.322450553606162

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
88.60419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000820

> <NAME>
Cycrimine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00942

> <DRUG_NAME>
Cycrimine

> <CAS_NUMBER>
126-02-3

> <UNII>
9RB4L4K895

$$$$