Mrv0541 02231215322D          

 17 19  0  0  0  0            999 V2000
    4.7593   -0.4259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01520

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NS/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

> <INCHI_KEY>
JUZZEWSCNBCFRL-UHFFFAOYSA-N

> <FORMULA>
C15H23NS

> <MOLECULAR_WEIGHT>
249.415

> <EXACT_MASS>
249.155120431

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9992968454504404

> <JCHEM_AVERAGE_POLARIZABILITY>
29.27657621255399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.400929333

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.152643725360159

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
74.53640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01520

> <DRUG_GROUPS>
experimental; illicit; investigational

> <GENERIC_NAME>
Tenocyclidine

> <SYNONYMS>
1-[1-(thiophen-2-yl)cyclohexyl]piperidine; TCP; Tenociclidina; Tenocyclidine; Tenocyclidinum; Thienyl cyclohexylpiperidine

> <SALTS>
Tenocyclidine hydrochloride

$$$$