Mrv1652307282022262D          

 19 20  0  0  0  0            999 V2000
   -0.2600   -0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.3402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -2.9902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -3.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3838

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)

> <INCHI_KEY>
VDLGAVXLJYLFDH-UHFFFAOYSA-N

> <FORMULA>
C14H17Cl2NO2

> <MOLECULAR_WEIGHT>
302.196

> <EXACT_MASS>
301.063634207

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.5344943880149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
4.784996734

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.343940131692186

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.400082778241468

> <JCHEM_PKA_STRONGEST_BASIC>
-2.658634760327287

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
78.21470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenhexamid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3838

> <NAME>
Fenhexamid

> <CAS>
126833-17-8

> <SYNONYMS>
Decree; Elevate; Fenhexamide; N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide; Teldor

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Synthetic Compound; Fungicide

$$$$