446853
  -OEChem-10051721233D

 27 28  0     0  0  0  0  0  0999 V2000
    5.4377    1.4363   -0.3832 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -1.2826    0.9865 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    2.1939   -0.0854 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -2.1852    0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.1760    2.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713    0.0695   -1.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.2489   -1.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -1.5338   -0.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    0.2927    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -0.8200   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167    0.5606   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    1.3835    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.5017    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -1.3892    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    0.4470   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748   -0.6917    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    1.1447   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -0.2778   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    0.5753   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -1.4986   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    1.3871    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    3.4851    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -2.3760    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    0.8997   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -1.1477    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    2.1306   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -0.5234   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08573

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(C=CS1)S(=O)(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)

> <INCHI_KEY>
YRWKEEDITQJPCZ-UHFFFAOYSA-N

> <FORMULA>
C11H8ClNO4S2

> <MOLECULAR_WEIGHT>
317.769

> <EXACT_MASS>
316.958326836

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.307552311427636

> <JCHEM_AVERAGE_POLARIZABILITY>
28.296938051403135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.6354200573333335

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.3523671290052555

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.061945587620957

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
71.8411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$