Mrv1652302241718332D          

 18 19  0  0  0  0            999 V2000
   -0.0262   -1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811   -0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -0.9828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    1.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    0.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  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
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002317

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C1CCN(CC1)C1(CCCCC1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NS.ClH/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16;/h7-8,13H,1-6,9-12H2;1H

> <INCHI_KEY>
IIPLEZRBGQCZMF-UHFFFAOYSA-N

> <FORMULA>
C15H24ClNS

> <MOLECULAR_WEIGHT>
285.87

> <EXACT_MASS>
285.1317987

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.386521233171635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(thiophen-2-yl)cyclohexyl]piperidine hydrochloride

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.400929333

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.152643725360159

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
74.5364

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tenocyclidine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002317

> <NAME>
Tenocyclidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01520

> <DRUG_NAME>
Tenocyclidine

> <CAS_NUMBER>
1867-65-8

> <UNII>
425WW340S2

$$$$