21782
  -OEChem-10061700243D

 36 36  0     1  0  0  0  0  0999 V2000
    5.6443   -0.3845   -0.5820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -1.5516    1.2751 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -1.6216   -1.5966 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    0.9747   -0.1487 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.3262   -2.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    0.4245    2.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -0.0906    1.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    0.4945    0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    0.8004   -0.4983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7433   -0.1625   -0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2108    0.3696    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539    2.2455   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -0.9919   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.2454   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -1.3245    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    3.2509   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    0.2984    1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -2.6571   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.6458   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    0.7970   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -1.2048   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    1.0952   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    0.3642    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.3020    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.5791   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.7831   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -0.9855   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -0.3388    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746   -1.3600    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045   -0.5376    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971    3.1460   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    4.2692   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    3.1536    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -2.6420   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -3.4731    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804   -2.8746    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13516

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$