38409
  -OEChem-10051720433D

 28 29  0     0  0  0  0  0  0999 V2000
    1.1718   -2.1234   -1.6241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -1.9104   -1.6876 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    0.1952    0.2104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -0.3284    0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -1.6205    1.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    2.1911   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421   -0.0513   -0.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -0.6194    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.4381    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -1.2418   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.0935    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -0.6808    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -1.1512   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    0.1842    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    0.3486    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    1.4185   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615    0.9875    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202    2.1767   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    1.6232   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    0.9466   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.5815    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.7356    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    1.6823   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    1.3737    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.6471   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    3.0820   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    1.9893   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4136    2.1932   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04831

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)COC1=C(Cl)C(Cl)=C(C=C1)C(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)

> <INCHI_KEY>
AGHANLSBXUWXTB-UHFFFAOYSA-N

> <FORMULA>
C13H8Cl2O4S

> <MOLECULAR_WEIGHT>
331.171

> <EXACT_MASS>
329.952034848

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998351492132289

> <JCHEM_AVERAGE_POLARIZABILITY>
30.44574449914133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.8738816216666665

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.217162654722368

> <JCHEM_PKA_STRONGEST_BASIC>
-4.964785060690247

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
75.6808

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$