736259
  -OEChem-10051721083D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.7840   -2.8236   -0.3667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528    2.4743    0.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.1730   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.4077   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.7161   -1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -0.1644    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -0.1275    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -0.3343    1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -1.3349   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    1.0139    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    0.1582    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -0.1488    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    1.0215   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -1.3272   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -0.1490   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    0.4452   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -0.5877    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    1.9296    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.2309    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   -2.2305   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885   -0.1578   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109    0.6102   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07758

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$