763808
  -OEChem-10051721003D

 24 25  0     0  0  0  0  0  0999 V2000
    0.2693    2.5949    0.5887 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -0.2737    0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781   -0.2852    0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -0.9403    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -1.4102   -0.0126 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0761    0.6252    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -0.3364    0.2948 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3237    0.0499   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.1389   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    1.1059    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -1.1336   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.5574   -1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.2052    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    0.9783    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -1.2612   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -0.1161   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    0.3921   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238   -0.4806    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -1.9674   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    0.9356   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    1.8126    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -2.1978   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619    0.6185   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794   -0.5455    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DATABASE_ID>
DB07305

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(O1)C1=CC=C(C=C1Cl)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)

> <INCHI_KEY>
HDIHNBCCQWMVBW-UHFFFAOYSA-N

> <FORMULA>
C11H6ClNO5

> <MOLECULAR_WEIGHT>
267.622

> <EXACT_MASS>
266.993450014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998654327267256

> <JCHEM_AVERAGE_POLARIZABILITY>
23.795280201452762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chloro-4-nitrophenyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.802330719333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.129001767977326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.126642054005497

> <JCHEM_POLAR_SURFACE_AREA>
93.57999999999998

> <JCHEM_REFRACTIVITY>
61.84410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$