644098
  -OEChem-10271711063D

 39 41  0     1  0  0  0  0  0999 V2000
   -4.8184   -0.4136    0.1076 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    2.7116    0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    3.4026   -1.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2598    1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203    0.4063    1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -0.4478   -1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    1.1840   -0.3990 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9180    0.5170    0.6229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2706    2.6624   -0.1523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4603    0.7841   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    1.4906    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -0.8925    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.2011   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    0.9991    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -1.9765    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -1.1147   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    0.0478   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -0.1669   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    0.6309    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -3.2783    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -2.4166   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -3.4984   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655   -2.0916    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.9189   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    0.5194    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    3.1070    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    0.0256   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    1.4522    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -1.8194    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -0.2952   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    2.8579   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -0.6255   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    0.8014    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -4.1206    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -2.5883   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -4.5119   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -2.7088   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7931   -2.4420    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -2.1146    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  2  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00170

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1C(O)OC(=O)C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O5S/c1-23(20,21)13-9-7-12(8-10-13)15-14(16(18)22-17(15)19)11-5-3-2-4-6-11/h2-10,14-15,17,19H,1H3

> <INCHI_KEY>
KETRNDQFHQCNAX-UHFFFAOYSA-N

> <FORMULA>
C17H16O5S

> <MOLECULAR_WEIGHT>
332.371

> <EXACT_MASS>
332.071844312

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.11340034940501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-4-(4-methanesulfonylphenyl)-3-phenyloxolan-2-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.6868522233333334

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.198269733127162

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.85921329682383

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1725714008256345

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
84.63290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-(4-methanesulfonylphenyl)-3-phenyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$