A05
  Mrv0541 02241213202D          

 18 19  0  0  0  0            999 V2000
   -1.3668    2.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    2.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    2.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    1.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -2.1992    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5204   -2.1130    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3643   -2.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.0368    0.0000 Cl  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  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
DB07305

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07305

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID

$$$$