6468
  -OEChem-10091816283D

 43 45  0     0  0  0  0  0  0999 V2000
   -0.9929   -0.5820   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    0.7265   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    1.4795   -1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    1.5228    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    1.7878   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.8452    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -1.3644   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -1.3011    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    2.5659   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    0.5366   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -2.7172   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -2.6519    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -3.5028    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.4215   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    0.4812    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.2495   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.3094    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    0.1935    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    1.0170   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    2.4457   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564    2.4865    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    1.0872    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    0.8594   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270    2.3772   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    2.4754    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    0.9249    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -1.6038   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -0.8924   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -0.7829    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -1.5237    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    3.5625   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    2.7151    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -3.3017   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -2.5614   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   -2.4916    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -3.1896    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -4.4182    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -3.8084    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    0.4602   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.5511    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    0.1591   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    0.2624    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.0588    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
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 18 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03575

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2

> <INCHI_KEY>
JTJMJGYZQZDUJJ-UHFFFAOYSA-N

> <FORMULA>
C17H25N

> <MOLECULAR_WEIGHT>
243.3871

> <EXACT_MASS>
243.198699805

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.660107042425345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-phenylcyclohexyl)piperidine

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.488047959999999

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.557791023087809

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
77.64650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phencyclidine

> <JCHEM_VEBER_RULE>
1

$$$$