9973893
  -OEChem-06132013053D

 37 39  0     1  0  0  0  0  0999 V2000
   -4.7240   -0.3094    0.0042 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    2.6819    0.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    3.4786   -0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.0362    0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135    0.0400    1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252    0.1872   -1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    1.2943    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    0.4971    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.9034    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    2.7199    0.2623 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2319   -0.9610   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    0.1568    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    1.3907    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    0.6336    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    0.7969   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.2611    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    0.4247   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -1.5915   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -1.7211    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -2.0836   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -2.9820   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -3.1117    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -3.7421   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    3.1647    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    0.7084    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.9966   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    0.0501    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    0.3423   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -1.0126   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -1.2443    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    2.9168   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -2.3670   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720   -2.4881    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191   -2.4427   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -3.4730   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -3.7037    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -4.8247   -0.2127 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 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  2  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01838

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O5S/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/h2-10,17,19H,1H3

> <INCHI_KEY>
NCBVUSNBLYMFPP-UHFFFAOYSA-N

> <FORMULA>
C17H14O5S

> <MOLECULAR_WEIGHT>
330.355

> <EXACT_MASS>
330.056194248

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.621498371862832e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.686700379500486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.1966865623333334

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.228043954058395

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.441178050626325

> <JCHEM_PKA_STRONGEST_BASIC>
-4.341929911025347

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
85.11000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$