119058022
  -OEChem-06132013073D

 41 42  0     1  0  0  0  0  0999 V2000
    5.2254    0.0301   -0.0756 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -2.5328   -1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    2.3186   -1.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    2.3355    0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528   -0.1306    1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -0.7893   -1.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -0.6951    0.5257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6082    0.2744   -0.3670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7450   -0.5127    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -2.1836    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.1292   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -0.1226    1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -0.7356   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    1.7332   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -0.1784    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    0.0445    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -0.5685   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -0.1716    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    0.2969   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837   -0.3049    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    0.1637   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579   -0.1373    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209    1.7368   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -0.4693    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    0.0396   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -2.8364    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -2.4173    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    0.0577    2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -1.0289   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706    0.3552    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -0.7387   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -0.2803    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    0.5332   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -3.4767   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3747   -0.5322    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381    0.2950   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9287   -0.2393    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    2.3681    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    1.9132   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    1.9329   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    3.2574   -1.1183 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 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  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 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00172

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)[C@H](CO)[C@H](C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)/t15-,16+/m0/s1

> <INCHI_KEY>
BBBDYOCLJIKLKC-JKSUJKDBSA-N

> <FORMULA>
C17H18O5S

> <MOLECULAR_WEIGHT>
334.39

> <EXACT_MASS>
334.087494854

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995238661071293

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10265163007537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-4-hydroxy-3-(4-methanesulfonylphenyl)-2-phenylbutanoic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.5009557733333332

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.25935514886754

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.677941269679086

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6749385166409922

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
87.04

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 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

$$$$