Mrv1652302241718342D          

 19 20  0  0  1  0            999 V2000
    1.2691   -0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    0.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    1.5354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8743    1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    2.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    1.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -3.0021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002369

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.FC1=C2CCCC2=C(OC[C@@H]2CNCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18FNO2.ClH/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;1H/t10-;/m0./s1

> <INCHI_KEY>
HWEMEKZYQCJVEZ-PPHPATTJSA-N

> <FORMULA>
C14H19ClFNO2

> <MOLECULAR_WEIGHT>
287.76

> <EXACT_MASS>
287.1088347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.768254608067597

> <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 hydrochloride

> <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>
30.49

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002369

> <NAME>
Lubazodone hydrochloride

> <DRUG_DRUGBANK_ID>
DB09196

> <DRUG_NAME>
Lubazodone

> <CAS_NUMBER>
161178-10-5

> <UNII>
2KT2C544LR

$$$$