Mrv1652307282022152D          

 24 25  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  4  0  0  0
 21 14  2  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  4  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006201

> <DATABASE_NAME>
CDB

> <SMILES>
OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=C(F)C(Cl)=C(F)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)

> <INCHI_KEY>
CJDWRQLODFKPEL-UHFFFAOYSA-N

> <FORMULA>
C14H6Cl2F4N2O2

> <MOLECULAR_WEIGHT>
381.11

> <EXACT_MASS>
379.9742455

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
30.640158649638607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3,5-dichloro-2,4-difluorophenyl)-C-hydroxycarbonimidoyl]imino}(2,6-difluorophenyl)methanol

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
5.660347966333333

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.9200300890630095

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.756320150914259

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4112291598246807

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
81.58610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3,5-dichloro-2,4-difluorophenyl)-C-hydroxycarbonimidoyl]imino}(2,6-difluorophenyl)methanol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006201

> <GENERIC_NAME>
Teflubenzuron

$$$$