Mrv1652301121721442D          

 31 33  0  0  0  0            999 V2000
    4.9593    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -0.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    1.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -0.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483   -1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807   -1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807   -0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483   -0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    0.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    0.3825    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655    1.5095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405    0.0806    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002187

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.FC(F)(F)OC1=CC=C(C=C1)C1=CC=C2OCCN(CC3=NC=CC=N3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F3N3O3.ClH/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19;/h1-9,12H,10-11,13H2;1H

> <INCHI_KEY>
ZRYHNOXHGYUHFF-UHFFFAOYSA-N

> <FORMULA>
C21H17ClF3N3O3

> <MOLECULAR_WEIGHT>
451.83

> <EXACT_MASS>
451.0910536

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44732051335217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(pyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one hydrochloride

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
4.353348338333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6014870131929768

> <JCHEM_POLAR_SURFACE_AREA>
64.55

> <JCHEM_REFRACTIVITY>
98.4181

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002187

> <NAME>
Eleclazine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12394

> <DRUG_NAME>
Eleclazine

> <CAS_NUMBER>
1448754-43-5

> <UNII>
4R1JP3Q4HI

$$$$