1008
  Mrv1652305271900042D          

 14 13  0  0  0  0            999 V2000
    7.3659    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   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
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4750

> <DATABASE_NAME>
t3db

> <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

> <T3DB_ID>
T3D4750

> <NAME>
Busulfan

> <CAS>
55-98-1

> <SYNONYMS>
1,4-Bis(methanesulfonoxy)butane; 1,4-Butanediol dimethanesulfonate; 1,4-Dimesyloxybutane; 1,4-Dimethanesulfonoxybutane; Bisulfex; Busilvex; Busulfano; Busulfanum; Busulfex; Busulphan; Busulphane; Butanedioldimethanesulfonate; Buzulfan; Leucosulfan; Mablin; Mielucin; Misulban; Mitostan; Myeloleukon; Myleran; Sulfabutin; Sulphabutin; Tetramethylene bis(methanesulfonate); Tetramethylene Dimethane Sulfonate; Tetramethylenester Kyseliny Methansulfonove

> <TYPES>
Organic Compound; Drug; Immunosuppressive Agent; Alkylating Agent; Metabolite; Antineoplastic Agent, Alkylating; Synthetic Compound; Myeloablative Agonist

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