9547959
  -OEChem-10051720573D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.3519   -2.4659    0.6505 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    1.8439   -0.1864 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.4448    0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    2.0136    0.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    3.6752   -0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -2.0153   -1.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -1.5416    0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    0.2220    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -0.0795   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    0.0953    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -0.6084    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    1.4371    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -0.0089    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -0.4415   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874   -0.3000    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514   -0.7327   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -0.9403   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    2.4695   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -0.6619   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -1.5160   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.2704    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.5028   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094   -0.2452    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.0149   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.7351   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189   -0.1291   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104   -0.8887   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    2.7379    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -2.3985   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07130

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$