Mrv1909 08142016582D          

 19 21  0  0  0  0            999 V2000
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   -1.6128    0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -1.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -2.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8076   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    1.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
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  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16  1  1  1  0  0  0
  4  5  1  0  0  0  0
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  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11  7  1  0  0  0  0
 12 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03208

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03208

> <NAME>
TRV0109662

> <UNII>
TEG0D9299T

$$$$