64139
  -OEChem-10051719193D

 30 32  0     1  0  0  0  0  0999 V2000
   -1.8517   -4.1698   -0.4699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.2557   -2.3268 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    1.3563   -2.2087 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    1.7932   -1.9571 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    1.9856    0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    3.6194    1.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    1.5290    1.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -0.7467    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -0.3270    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -1.7354    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    0.6662   -0.2072 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5029   -0.2523    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -0.2941    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1597    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    0.1807    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    0.8967   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -1.6529   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.6706    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    2.4432    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -2.5085   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -2.0170    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.8713    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -0.1618    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.3145   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -2.0364   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619   -2.5152    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -2.0482   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    1.8500    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.2952    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -2.6698    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00625

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1

> <INCHI_KEY>
XPOQHMRABVBWPR-ZDUSSCGKSA-N

> <FORMULA>
C14H9ClF3NO2

> <MOLECULAR_WEIGHT>
315.675

> <EXACT_MASS>
315.027390859

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9928575778979976e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.811455786044384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.456526315666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.523443377040435

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4900395586410093

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
71.34230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$