7547
  -OEChem-10061700113D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.8228    1.9070   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -1.2715   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1660   -0.6268   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -1.2567    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671    0.7312    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    0.8245    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    0.2674    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    0.4817    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    1.1859   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -1.0961    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -0.0310    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    1.4813    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -0.8607   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    0.7280   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.5540    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205   -0.6419   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184    1.1386    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247   -1.2033   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -0.2037   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    1.7420    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    1.8221    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    2.2527   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -1.8652    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    2.5314    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -1.6917   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   -2.6250    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8655    1.9281    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -2.2531   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11155

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

> <INCHI_KEY>
ICUTUKXCWQYESQ-UHFFFAOYSA-N

> <FORMULA>
C13H9Cl3N2O

> <MOLECULAR_WEIGHT>
315.58

> <EXACT_MASS>
313.978046

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
28.185343458861702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.93078919

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.943820764495491

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.420053761500927

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6150776875486175

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
80.46719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triclocarban

> <JCHEM_VEBER_RULE>
0

$$$$