Mrv0541 02231218132D          

 17 16  0  0  1  0            999 V2000
    4.5080    2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -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
    4.9205    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -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
    3.7935   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    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
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05817

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)

> <INCHI_KEY>
PVCULFYROUOVGJ-UHFFFAOYSA-N

> <FORMULA>
C6H14ClN3O5S2

> <MOLECULAR_WEIGHT>
307.775

> <EXACT_MASS>
307.00633966

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.42436745568887e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
26.651419452899006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[N-(2-chloroethyl)methanesulfonamido]-1-methanesulfonyl-3-methylurea

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.8627553253333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.265650662735352

> <JCHEM_POLAR_SURFACE_AREA>
103.85999999999999

> <JCHEM_REFRACTIVITY>
61.91310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05817

> <SECONDARY_ACCESSION_NUMBERS>
DB12324

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Laromustine

> <SYNONYMS>
Cloretazine; Laromustine; Onrigin

$$$$