14163672
  -OEChem-10051721003D

 25 26  0     0  0  0  0  0  0999 V2000
    1.1465    2.3202   -0.9046 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    0.1637   -0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393    0.1625    1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683    1.9011    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.6864   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -0.2878   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -0.9225   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -2.0274   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    1.0497   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.2926    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -0.2639    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -1.6042    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682    1.3825    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -0.9598    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    0.3778    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    0.6871    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732    0.0383   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -1.6140   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -3.0189   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -2.3398   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -2.2091    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    2.4201    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -1.7421    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879    0.6367    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    0.8430    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07308

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YRUPEIZURHOLHV-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$