Mrv1718010261720102D          

 29 30  0  0  0  0            999 V2000
   -3.6791    6.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    4.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    4.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01769

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC(=O)C([H])([H])OC1=C(Cl)C(Cl)=C(C([H])=C1[H])C(=O)C1=C([H])C([H])=C([H])S1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Cl2O5S/c14-11-7(13(18)9-2-1-5-21(9)19)3-4-8(12(11)15)20-6-10(16)17/h1-5H,6H2,(H,16,17)

> <INCHI_KEY>
QEVMJPARVMJGMC-UHFFFAOYSA-N

> <FORMULA>
C13H8Cl2O5S

> <MOLECULAR_WEIGHT>
347.16

> <EXACT_MASS>
345.9469499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
30.83824762460667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2,3-dichloro-4-(1-oxo-1lambda4-thiophene-2-carbonyl)phenoxy]acetic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.4866646446666665

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6659102442374314

> <JCHEM_PKA_STRONGEST_BASIC>
-4.808770216531001

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
81.659

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dichloro-4-(1-oxo-1lambda4-thiophene-2-carbonyl)phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01769

> <NAME>
Tienilic acid-s-oxide

$$$$