Mrv1572010161517362D          

 19 21  0  0  0  0            999 V2000
   -0.0523   -3.0939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    2.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4813    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    3.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    2.9372    0.0000 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 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  6  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09196

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB09196

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lubazodone

> <SYNONYMS>
Lubazodone

> <SALTS>
Lubazodone hydrochloride

$$$$