71183216
  -OEChem-10051722453D

 46 49  0     0  0  0  0  0  0999 V2000
    6.3012    1.8964   -0.9987 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571    1.2395   -0.6558 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972    2.0348    1.0169 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -2.0102   -0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    1.7761   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.0292    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    0.3433    1.1362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    1.6768   -0.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    0.6030    0.7461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -0.9575    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -0.4247    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -2.0568    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.6681    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -1.7133   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321    1.3114    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.1399    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.1435   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -2.7074   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -2.4237   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -0.8543   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261    1.1888    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -1.5409   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.1099    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -1.2632   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    0.3876    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.2990    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656    1.5512   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291    0.5102   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2830    0.9712   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1209    1.2955   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -1.1694    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748   -0.9285    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718   -3.0434    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527   -1.9853    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    2.3230    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6242    1.2021    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849    0.8742    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -3.7026   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -3.2387   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -2.2772   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.6457    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -1.7959   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    1.1310    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8578    1.9425   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3511    0.0389    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0712    0.8834   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6 26  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  2  0  0  0  0
  9 21  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12394

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$