76969111
  -OEChem-08242009563D

 50 51  0     1  0  0  0  0  0999 V2000
    0.4351   -1.5246    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082   -0.3144    0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    1.4218    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    1.2404   -0.6373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7626    0.0183    0.8588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2329    0.5149    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.2475   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -1.1586   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    1.3893   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576    2.6325    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -1.0280   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -2.3582    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -2.0304    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.2050    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -0.6722   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    0.9783    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -0.2756   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378    0.7941   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.3300    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    2.1689   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -0.1462    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9922   -0.2486    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375    1.1772    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    0.6863   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    0.0162   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    0.5813   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    2.7354    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    2.5454    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    3.5613    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    1.3079    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    2.3229   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -1.8247   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -3.1181   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -2.7978    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -2.9481    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -1.3015    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -0.4635    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -2.1058    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -1.4677   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    0.1627   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -1.2530   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    1.8012    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    0.9123    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106   -0.1364   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439    0.4921    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    1.6512    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048    2.1662    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    0.6699   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.8119   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    0.7265   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  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 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 44  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15785

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCOCCC1=CC[C@H]2C[C@@H]1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16-/m0/s1

> <INCHI_KEY>
BZRYYBWNOUALTQ-HOTGVXAUSA-N

> <FORMULA>
C17H31NO

> <MOLECULAR_WEIGHT>
265.441

> <EXACT_MASS>
265.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961678762621469

> <JCHEM_AVERAGE_POLARIZABILITY>
33.87679170335528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}ethyl)diethylamine

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
3.1849384300000003

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414893008946152

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
83.51950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

$$$$