Mrv1652310211600122D          

 30 33  0  0  0  0            999 V2000
    7.3976    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832    1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    2.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    3.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    3.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    2.3316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    3.4586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    2.0297    0.0000 F   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>
DB12394

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F3N3O3/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

> <INCHI_KEY>
YNUAEEJQYHYLMS-UHFFFAOYSA-N

> <FORMULA>
C21H16F3N3O3

> <MOLECULAR_WEIGHT>
415.372

> <EXACT_MASS>
415.114375876

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.474527351756095

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12394

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Eleclazine

> <SYNONYMS>
4-(pyrimidin-2-ylmethyl)-7-(4-(trifluoromethoxy)phenyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one; Eleclazine

> <SALTS>
Eleclazine Hydrochloride

$$$$