2478
  -OEChem-07231814383D

 28 27  0     0  0  0  0  0  0999 V2000
   -4.5170   -0.1564    0.0102 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    0.1563    0.0109 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.4873   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163   -0.4872   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -0.7979    1.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -0.8337   -1.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    0.8017    1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715    0.8298   -1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    0.4404   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -0.4403   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -0.3894   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    0.3893   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021    1.3818   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -1.3818    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.1048    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    1.0989   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -1.0858   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -1.1175    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -1.0381   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -1.0141    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    1.0158    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.0363   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    1.9547    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442    1.9294   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    1.1586    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -1.1587    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -1.9520    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -1.9322   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01008

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)OCCCCOS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3

> <INCHI_KEY>
COVZYZSDYWQREU-UHFFFAOYSA-N

> <FORMULA>
C6H14O6S2

> <MOLECULAR_WEIGHT>
246.302

> <EXACT_MASS>
246.02317956

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.637829810018637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methanesulfonyloxy)butyl methanesulfonate

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.7590282259999991

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
49.5686

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
busulfan

> <JCHEM_VEBER_RULE>
0

$$$$