B23
  Mrv0541 02241213252D          

 17 18  0  0  0  0            999 V2000
   -1.4031    2.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    2.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -1.4745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2828   -2.2282    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4322   -0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_ID>
DB07408

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07408

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-NITROPHENYL)-2-FUROIC ACID

$$$$