Mrv1652306031606432D          

 23 24  0  0  0  0            999 V2000
   -1.1414    7.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    7.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    7.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771    7.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561    4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    6.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269    5.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    6.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142    6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    5.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    5.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    5.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387    6.4543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151    4.9398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    4.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    5.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    6.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 22  2  1  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043225

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20Cl2O4/c1-2-22-16(21)17(8-4-3-5-9-17)23-15(20)10-12-6-7-13(18)11-14(12)19/h6-7,11H,2-5,8-10H2,1H3

> <INCHI_KEY>
RDKYUGAYISTHTP-UHFFFAOYSA-N

> <FORMULA>
C17H20Cl2O4

> <MOLECULAR_WEIGHT>
359.24

> <EXACT_MASS>
358.0738645

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.080410695431354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-{[2-(2,4-dichlorophenyl)acetyl]oxy}cyclohexane-1-carboxylate

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.973080513666666

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.957424114279273

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
88.40059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 1-{[2-(2,4-dichlorophenyl)acetyl]oxy}cyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ethyl 1-[2-(2,4-dichlorophenyl)acetoxy]cyclohexanecarboxylate

> <CAS>
361366-16-7

$$$$