A18
  Mrv0541 02241213202D          

 16 17  0  0  0  0            999 V2000
   -0.7966    3.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    3.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    1.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -1.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -0.1080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  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
 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07308

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(CC2=CC=CC=C2Cl)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)

> <INCHI_KEY>
YRUPEIZURHOLHV-UHFFFAOYSA-N

> <FORMULA>
C12H9ClO3

> <MOLECULAR_WEIGHT>
236.651

> <EXACT_MASS>
236.024021861

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998588911422561

> <JCHEM_AVERAGE_POLARIZABILITY>
22.71710142584094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.1510077349999994

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1496184012984134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0601818844817954

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
60.27860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07308

> <DRUG_GROUPS>
experimental

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

$$$$