Mrv1718007231814382D          

 14 13  0  0  0  0            999 V2000
    0.3566   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.2089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -0.2086    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    0.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -0.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01008

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01008

> <SECONDARY_ACCESSION_NUMBERS>
APRD00664

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Busulfan

> <SYNONYMS>
1,4-Bis(methanesulfonoxy)butane; 1,4-Butanediol dimethanesulfonate; 1,4-Dimesyloxybutane; 1,4-Dimethanesulfonoxybutane; Busulfan; Busulfano; Busulfanum; Busulphan; Tetramethylene bis(methanesulfonate)

> <PRODUCTS>
Busilvex; Busulfan; Busulfan Fresenius Kabi; Busulfan Injection; Busulfan for Injection; Busulfex; Myleran; PMS-busulfan

> <INTERNATIONAL_BRANDS>
Bisulfex; Busilvex; Leucosulfan; Mablin; Mielucin; Misulban; Mitostan; Myeloleukon

$$$$