68314401
  -OEChem-08142012583D

 43 45  0     1  0  0  0  0  0999 V2000
    2.1570    1.0832   -1.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -1.0562   -1.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    2.6005    0.5632 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.4788    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    0.9235    0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7262    1.0216    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -1.0495    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    0.8215    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    1.5563   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -0.1212    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -1.3122   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.8057    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.9545   -1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -0.5079    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.7497   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -1.1524    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -2.4429    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -2.3119   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -3.0410   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.0867    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    0.5427    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -1.5028    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079   -1.5100   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    1.8662    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    0.6246    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    2.6326   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.4487   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048   -0.4281    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261    0.3742   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -1.3717   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -2.2597    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    2.8474    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    1.5029    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -0.0912   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    1.5005   -2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    2.1156   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    0.7393   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.6948    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627    2.2665    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372    2.5253    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -2.9824    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.7329   -2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -4.0461   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  2  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03208

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC[C@]1(CCOC2(CCCC2)C1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O/c17-10-8-15(14-5-1-4-11-18-14)9-12-19-16(13-15)6-2-3-7-16/h1,4-5,11H,2-3,6-10,12-13,17H2/t15-/m1/s1

> <INCHI_KEY>
IJVNQJHHXLTQFV-OAHLLOKOSA-N

> <FORMULA>
C16H24N2O

> <MOLECULAR_WEIGHT>
260.381

> <EXACT_MASS>
260.188863401

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999363098258991

> <JCHEM_AVERAGE_POLARIZABILITY>
29.86085807791717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethan-1-amine

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.043442486333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.02739257701785

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
76.2343

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$