10331844
  -OEChem-10051722413D

 26 28  0     0  0  0  0  0  0999 V2000
   -1.8744    0.9496    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -2.7725    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    2.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750   -0.9590   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312   -0.8597    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    0.5125    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -0.6757   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    0.7353    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -1.5520    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.4149    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.3084    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503   -0.1705   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.2799   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    1.5167    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635   -0.4901   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    0.9011   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926    1.4014   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -2.3294    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -2.3610   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    2.6021    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -0.9613   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641    1.5080   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    1.9412   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    1.9428    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833    1.3187    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12155

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)C1=CC2=C(O1)C(=O)C1=CC=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3

> <INCHI_KEY>
DPHUWDIXHNQOSY-UHFFFAOYSA-N

> <FORMULA>
C14H8O4

> <MOLECULAR_WEIGHT>
240.214

> <EXACT_MASS>
240.042258738

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.906587953675896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetyl-4H,9H-naphtho[2,3-b]furan-4,9-dione

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.456601361

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.977147763545481

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2977547137711567

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
63.822200000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetylnaphtho[2,3-b]furan-4,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$