9547935
  -OEChem-10051721083D

 35 37  0     1  0  0  0  0  0999 V2000
   -1.7837   -1.8303   -0.1533 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285   -0.5407    0.8312 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.1240   -1.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    0.6734    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -1.2885   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -0.4346   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -1.0576    0.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182    0.8540   -0.5037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3457    0.4765   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.3743    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    2.3351   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -0.6078   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -0.8649    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071    1.4734    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103   -1.2084    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    1.1299    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -0.4795    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -0.2109    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -1.1726    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    0.7988   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -0.5962    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    1.3750   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    0.6775    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    2.9662    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    2.4967   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    2.6923   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    2.5286   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -1.9948    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -2.2522    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    1.9057    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -2.1661    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.3838   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900   -1.1391    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274    2.3673   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.1264    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 17  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 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07763

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@]1(OC(=O)N(NC2=CC=CC=C2)C1=O)C1=CC=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12F2N2O3/c1-16(12-8-7-10(17)9-13(12)18)14(21)20(15(22)23-16)19-11-5-3-2-4-6-11/h2-9,19H,1H3/t16-/m0/s1

> <INCHI_KEY>
OZZFJGCAYWBVBI-INIZCTEOSA-N

> <FORMULA>
C16H12F2N2O3

> <MOLECULAR_WEIGHT>
318.2749

> <EXACT_MASS>
318.08159867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.5364935474589896e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
28.425986291680452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-(2,4-difluorophenyl)-5-methyl-3-(phenylamino)-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.035742378

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.256765177854898

> <JCHEM_PKA_STRONGEST_BASIC>
-9.411602248634082

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
78.28090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$