157919
  -OEChem-10051722053D

 36 38  0     1  0  0  0  0  0999 V2000
   -4.7925   -0.8652    0.5280 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.5164   -1.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -0.5137   -0.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    0.7496    1.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.9709   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    0.5415   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    2.6756   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844    1.8118    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.4512    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -0.9829    0.2077 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7650    0.1729    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -0.5950   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -1.5494   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    1.1805    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    0.0152   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -0.7775    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -1.8392   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -1.9299    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    2.2845    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    2.1533   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169    3.7066   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    2.7176   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    1.8831   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    2.0877    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -1.7899    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9682    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -0.1779    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -1.9547    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -2.3475   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.5699    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    1.9991   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    0.3592   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -0.7818   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    0.0385    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -2.7704   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -2.9066    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09196

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1CCO[C@H](COC2=C3CCCC3=C(F)C=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1

> <INCHI_KEY>
HTODIQZHVCHVGM-JTQLQIEISA-N

> <FORMULA>
C14H18FNO2

> <MOLECULAR_WEIGHT>
251.301

> <EXACT_MASS>
251.132156987

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.662955732679865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]methyl}morpholine

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.442825231

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.194569760790289

> <JCHEM_POLAR_SURFACE_AREA>
30.490000000000002

> <JCHEM_REFRACTIVITY>
67.08790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lubazodone

> <JCHEM_VEBER_RULE>
1

$$$$