FC2
  Mrv0541 02241213382D          

 16 17  0  0  0  0            999 V2000
    0.7406   -0.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -2.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.5714    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    2.2214    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 10 15  1  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
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07758

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(O1)C1=CC(Cl)=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H6Cl2O3/c12-6-1-2-8(13)7(5-6)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)

> <INCHI_KEY>
ATAZLMGGQQLRBC-UHFFFAOYSA-N

> <FORMULA>
C11H6Cl2O3

> <MOLECULAR_WEIGHT>
257.07

> <EXACT_MASS>
255.969399472

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998646228813751

> <JCHEM_AVERAGE_POLARIZABILITY>
23.514121244918563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,5-dichlorophenyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.466391206333333

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.131608037065246

> <JCHEM_PKA_STRONGEST_BASIC>
-3.115357758971231

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
60.3284

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07758

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID

$$$$