9884220
  -OEChem-09152318353D

 35 36  0     0  0  0  0  0  0999 V2000
   -8.2690   -0.2222    0.1284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -0.4009    0.3191 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -1.7072   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -0.1678    1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923   -0.7415   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    1.4948   -0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    0.7720   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    0.5250   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.0866   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    1.1466    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -0.3283   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -0.6185    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162   -0.3587    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090    0.9157    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945   -0.5593   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -1.4121    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    0.9439    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5844    0.0626   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    0.1396   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887   -1.1630    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    1.1930   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505    0.3997   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    1.7765   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    0.6961   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.9285   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    1.8133    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -0.8196   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -1.4719    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338    1.4071    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -1.2264   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -2.4336    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.7898    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -2.0132    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    2.2150   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -0.5636   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18310

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(\C=C\S(=O)(=O)CC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+

> <INCHI_KEY>
KBEKQQJUNVQLDZ-MDZDMXLPSA-N

> <FORMULA>
C16H13ClO4S

> <MOLECULAR_WEIGHT>
336.79

> <EXACT_MASS>
336.0223078

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.280963255495855e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.503342374896626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-[(4-chlorophenyl)methanesulfonyl]ethenyl]benzoic acid

> <JCHEM_LOGP>
3.1728050156666656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.591364715081696

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.081883177160613

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
86.42870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
recilisib

> <JCHEM_VEBER_RULE>
0

$$$$