68942
  -OEChem-10051722593D

 27 29  0     0  0  0  0  0  0999 V2000
   -5.1500    0.3024   -1.1768 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    2.1469    1.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -2.4900    0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -0.2405    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    1.0155    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -1.3219    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.6407    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -0.7194   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -0.0976    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    1.4492   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -1.3295   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.7858    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.7263   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836    0.8486   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -0.5276   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -0.6510    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487    0.8611   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    0.1725   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -0.4593    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    2.5092    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -2.3879   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513   -1.4318    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.2618   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    1.4501   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -0.9696   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -1.1872    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    1.4984   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13136

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H

> <INCHI_KEY>
NASXCEITKQITLD-UHFFFAOYSA-N

> <FORMULA>
C15H9FO2

> <MOLECULAR_WEIGHT>
240.233

> <EXACT_MASS>
240.058657693

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.3528959607705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-fluorophenyl)-2,3-dihydro-1H-indene-1,3-dione

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.023607201

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.187101279398719

> <JCHEM_PKA_STRONGEST_BASIC>
-7.504803465214881

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
65.4499

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluindione

> <JCHEM_VEBER_RULE>
1

$$$$