16095349
  -OEChem-05201910303D

 31 34  0     1  0  0  0  0  0999 V2000
    4.0370    0.6449    0.9691 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361   -0.3422    0.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8011    0.4930   -1.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8787   -1.0081   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.0444    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543    1.2996   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -0.4825    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    0.6529   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -1.7461    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    0.5381   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -1.8790    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.7468    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    1.6703   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.8616    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    1.5377   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511    0.2741    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    1.0333   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -1.4756   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -1.4978   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.6233    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.9551    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897    1.3220   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    2.3278   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -0.0604    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024    1.6392   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -2.6383    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -2.8765    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    2.6679   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -1.8393    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026    2.4214   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    0.1716    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  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  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14841

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1[C@@H]2CNC[C@]12C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1

> <INCHI_KEY>
HKHCSWPSUSWGLI-CABCVRRESA-N

> <FORMULA>
C15H15N

> <MOLECULAR_WEIGHT>
209.292

> <EXACT_MASS>
209.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.39394379682836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5S)-1-(naphthalen-2-yl)-3-azabicyclo[3.1.0]hexane

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.535851659333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.54450194919601

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
65.71770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

$$$$