12358972
  -OEChem-10051722353D

 33 34  0     1  0  0  0  0  0999 V2000
    1.9339    0.3530    0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    1.0614    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    0.0624   -0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5049    0.1002    0.7143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1550   -1.3005    0.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6057   -0.8828    1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -0.8630   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -1.8140   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    2.1760    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    1.7922   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    0.0131   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.6980    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    0.6179    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -2.1184    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.4266    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -1.7092    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.3777   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -1.4278    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -2.8398   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -1.8169   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    2.8085    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    2.8280    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    1.7910    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    2.3793   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    2.4863   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    1.1238   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.0032   -2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.8890   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.8925   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    0.4278    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.3623    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.8654   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -1.6476    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  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  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11807

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/t8-,9+,11-/m0/s1

> <INCHI_KEY>
IMYZQPCYWPFTAG-NGZCFLSTSA-N

> <FORMULA>
C11H21N

> <MOLECULAR_WEIGHT>
167.296

> <EXACT_MASS>
167.16739968

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
20.706852473515276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,4S)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.3736397596666663

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.875985632386264

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
51.832499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$