176265
  -OEChem-10051722593D

 43 45  0     1  0  0  0  0  0999 V2000
    0.6004    1.8338    1.5301 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.8293   -0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -0.4335   -0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1776   -1.1214    1.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0090   -0.9785   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -0.9186    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -0.8478   -1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -1.4439   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -0.4014    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.2813   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    1.1248   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -2.6214    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.8505    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.7266   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -0.3480   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    2.0525   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    3.3826   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    3.4084    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -0.6919    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -0.4509   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -2.0370   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -1.4224    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.1422    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    0.2116   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -1.3365   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -2.5368   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -1.2075   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    0.6840    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -0.8076    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -0.6414   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    0.8102   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -3.0482    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -2.7989    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -3.1975    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -0.4819    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -1.9465    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   -1.8141   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -0.2712   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820   -0.7670   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    0.7427    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    1.8194   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    4.2751   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    4.2766    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  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
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13096

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DKFAAPPUYWQKKF-GOEBONIOSA-N/SDF?record_type=3d

> <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

$$$$