Mrv1652306031608162D          

 29 29  0  0  0  0            999 V2000
   -7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19  4  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  2  0  0  0  0
 24 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  4  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044467

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCC(O)=NC1=C(O)C(Cl)=C(CC)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H39Cl2NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)27-21-18-20(25)19(4-2)23(26)24(21)29/h18,29H,3-17H2,1-2H3,(H,27,28)

> <INCHI_KEY>
XNIGXYXNGOOKMT-UHFFFAOYSA-N

> <FORMULA>
C24H39Cl2NO2

> <MOLECULAR_WEIGHT>
444.48

> <EXACT_MASS>
443.2357849

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.79368084329318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)hexadecanimidic acid

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
10.930855431000001

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.516316281212998

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.888861105089933

> <JCHEM_PKA_STRONGEST_BASIC>
0.039284747889378635

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
127.34869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)hexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3',5'-dichloro-4'-ethyl-2'-hydroxypalmitanilide

> <CAS>
117827-06-2

$$$$