509
  Mrv0541 02241213132D          

 20 21  0  0  0  0            999 V2000
   -0.6236    3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    0.0408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -1.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -2.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -1.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -2.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.2957    0.0000 Br  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
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07130

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)

> <INCHI_KEY>
MVDWLRCTJUXCCB-UHFFFAOYSA-N

> <FORMULA>
C13H9BrO5S

> <MOLECULAR_WEIGHT>
357.177

> <EXACT_MASS>
355.935406735

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9986854234642433

> <JCHEM_AVERAGE_POLARIZABILITY>
30.07528428956569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.2767062136666665

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.470848200403634

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0933446625179197

> <JCHEM_PKA_STRONGEST_BASIC>
-5.042251028995475

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
75.29500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07130

> <DRUG_GROUPS>
experimental

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

$$$$