487643
  -OEChem-10261720053D

 31 33  0     1  0  0  0  0  0999 V2000
   -1.6845   -4.1331   -0.6547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -0.2505   -2.3428 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    1.3833   -2.3014 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    1.7865   -1.9246 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    1.9889    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -0.1373    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    3.6397    1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    1.5646    0.8350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -0.8057    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -0.3873    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770   -1.7881    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    0.6686   -0.2474 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6510   -0.2898    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -0.2747   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    0.1400    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    0.2163    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    0.9039   -1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -1.6329   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600   -0.6187    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    2.4632    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -2.4723   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -1.9647    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -0.9493    2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -0.2418    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924    0.2696    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600   -2.0683   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -2.5823    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -2.0406   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    1.9300    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400   -2.6105    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    0.6810    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  3  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01653

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)O[C@@](C#CC2([H])C([H])([H])C2([H])[H])(C2=C1C(O)=C([H])C(Cl)=C2[H])C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1

> <INCHI_KEY>
OOVOMPCQLMFEDT-ZDUSSCGKSA-N

> <FORMULA>
C14H9ClF3NO3

> <MOLECULAR_WEIGHT>
331.68

> <EXACT_MASS>
331.0223053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.724848924360558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-6-chloro-4-(2-cyclopropylethynyl)-8-hydroxy-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.152960994

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.854643640118148

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.664554226276455

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9924156816299226

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
73.32320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-6-chloro-4-(2-cyclopropylethynyl)-8-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$