Mrv1652310211605012D          

 18 20  0  0  1  0            999 V2000
   -1.7458    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    1.5106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3593    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.7101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7532   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.5998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  1  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
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13096

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CCCC[C@]1(N1CCCCC1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1

> <INCHI_KEY>
DKFAAPPUYWQKKF-GOEBONIOSA-N

> <FORMULA>
C16H25NS

> <MOLECULAR_WEIGHT>
263.44

> <EXACT_MASS>
263.170770983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.268153603777893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1R,2S)-2-methyl-1-(thiophen-2-yl)cyclohexyl]piperidine

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.765902159333332

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.453358880377682

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
79.008

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gacyclidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13096

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gacyclidine

> <SYNONYMS>
Gacyclidine

$$$$