736027
  -OEChem-10051721023D

 24 25  0     0  0  0  0  0  0999 V2000
    1.1549    0.3975    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -0.0499    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -2.7480    0.3424 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2865   -2.0357   -0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    0.2860    1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -1.8220    0.0470 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1130    0.5959   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    0.3952   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -0.4782    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    1.8995   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.1990   -1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    0.1982   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    0.0701   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -0.2485    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    2.1291    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    1.0551    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.1566    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.1527   -2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    2.7490   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -0.0956   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -1.0562    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    3.1440    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    1.2346    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -0.0736    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  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
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
DB07408

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)

> <INCHI_KEY>
XUFDYUSOQQYQRL-UHFFFAOYSA-N

> <FORMULA>
C11H7NO5

> <MOLECULAR_WEIGHT>
233.177

> <EXACT_MASS>
233.032422339

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998682261349153

> <JCHEM_AVERAGE_POLARIZABILITY>
21.40002154217368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.1982860429999995

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1198901999909765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148548236472977

> <JCHEM_POLAR_SURFACE_AREA>
93.57999999999998

> <JCHEM_REFRACTIVITY>
57.03930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$