9547958
  -OEChem-10051720583D

 30 31  0     0  0  0  0  0  0999 V2000
    0.0988   -2.4151   -0.6762 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.9028    0.1800 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -0.4744   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821   -0.7050    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    1.9538   -0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    3.6577    0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721   -2.1368    1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405   -1.6439   -0.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.2983   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    0.0398   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.1017   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -0.5633   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915    1.4466   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    0.1409   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.3112    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623   -0.1091   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -0.5612    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449   -0.4603    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -0.9977    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    2.4479    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172   -1.6113    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    0.4121   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -0.3957    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -0.0275   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -0.8348    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -1.7765    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -0.1963    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698   -0.5894   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487    2.6571   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254   -2.5451    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07197

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)COC1=C(SC(=C1Br)C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)

> <INCHI_KEY>
QZWUMLLRAVGBHC-UHFFFAOYSA-N

> <FORMULA>
C13H9BrO6S

> <MOLECULAR_WEIGHT>
373.176

> <EXACT_MASS>
371.930321357

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0019696674734995

> <JCHEM_AVERAGE_POLARIZABILITY>
31.154357913021535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.973140892

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.113867553388711

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.978966615789845

> <JCHEM_PKA_STRONGEST_BASIC>
-5.042227661178523

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
77.27590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$