694
  Mrv0541 02241213162D          

 21 22  0  0  0  0            999 V2000
   -0.9527    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    0.0828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   -1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -1.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -1.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -3.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -2.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.3378    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    3.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07197

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07197

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID

$$$$