220535
  -OEChem-10051721253D

 35 37  0     0  0  0  0  0  0999 V2000
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   -2.9323    2.0365   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    2.1256   -0.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    3.5439   -0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    3.4579    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.0880   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.0945    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    1.2300   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    1.2274    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -0.7704   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -0.7783    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -1.1083   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -1.1043    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.0917    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -1.1206   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    2.3544   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    2.3484   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -1.7672   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -1.7671    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082   -1.7508    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065   -1.7834   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151   -2.0885   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124   -2.1066    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -0.8646   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -0.8467    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -0.8348    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.8758   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7681   -2.6226    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3842    2.9220   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
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  6  8  2  0  0  0  0
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  7  9  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
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 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08702

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(OC(=C1C(O)=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)

> <INCHI_KEY>
QPKYPOMZPFDBEZ-UHFFFAOYSA-N

> <FORMULA>
C18H12O5

> <MOLECULAR_WEIGHT>
308.2849

> <EXACT_MASS>
308.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9710835382779206

> <JCHEM_AVERAGE_POLARIZABILITY>
31.37338578816203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenylfuran-3,4-dicarboxylic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.5631101236666662

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.738125302669018

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.360134888908557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1851265772271153

> <JCHEM_POLAR_SURFACE_AREA>
87.74

> <JCHEM_REFRACTIVITY>
83.11120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$