FCD
  Mrv0541 02231216332D          

 15 16  0  0  0  0            999 V2000
    2.6414   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -3.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.3297    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  2  0  0  0  0
  9 14  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02909

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H7ClO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)

> <INCHI_KEY>
PJGGWIHXGHQXMM-UHFFFAOYSA-N

> <FORMULA>
C11H7ClO3

> <MOLECULAR_WEIGHT>
222.624

> <EXACT_MASS>
222.008371797

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998643397319427

> <JCHEM_AVERAGE_POLARIZABILITY>
21.132133891054316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.8623465299999995

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.132515596311416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.111946557610192

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
55.523600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02909

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01402

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-Chlorophenyl)Furan-2-Carboxylic Acid

$$$$