44323831
  -OEChem-06132013063D

 41 42  0     1  0  0  0  0  0999 V2000
    4.6273   -0.2832   -0.1892 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    3.7232    0.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    1.4544   -1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    1.0466    0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    0.3669   -1.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595   -0.1279    1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    1.4212    0.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1618    0.5562   -0.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2923    0.9911    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    2.9335    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -0.9260   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    0.5468    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    1.0439   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    1.0432   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    0.2080   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.1552    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    0.6523   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -1.3327    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -1.8781   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -2.6916    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   -3.2369   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811   -3.6437    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -2.0224   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.3388    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    0.6738   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    3.1783   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    3.2560    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    0.5048    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958    1.3845   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -0.1929    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.6949   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -0.6323    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -1.5744   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    4.6537    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -3.0089    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -3.9784   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -4.7017    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -2.3956   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -2.5339    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -2.1646   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    1.7531   -1.4250 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>
DBMET00171

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BBBDYOCLJIKLKC-HZPDHXFCSA-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-/m1/s1

> <INCHI_KEY>
BBBDYOCLJIKLKC-HZPDHXFCSA-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>
33.62078348101574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-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

$$$$