Mrv1652306231722432D          

 19 19  0  0  0  0            999 V2000
    2.4959   -1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -2.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -2.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560   -3.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755   -4.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -4.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -5.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479   -4.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291   -4.8249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640   -3.8551    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2815   -5.0075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -3.6726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13516

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(CC)C1NC(=O)N(SC(Cl)(Cl)Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)

> <INCHI_KEY>
VOGJJBHRUDVEFM-UHFFFAOYSA-N

> <FORMULA>
C11H17Cl3N2O2S

> <MOLECULAR_WEIGHT>
347.68

> <EXACT_MASS>
346.0076321

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.46649609327349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(heptan-3-yl)-3-[(trichloromethyl)sulfanyl]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
4.874291024333333

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.488351123294692

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.051149920348774

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
80.21319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlordantoin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13516

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clodantoin

> <SYNONYMS>
Chlordantoin; Clodantoin

$$$$