Mrv1572004191601262D          

 21 21  0  0  0  0            999 V2000
    8.5224    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8546    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
    7.2849    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    4.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21  6  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004540

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CN(C(=O)CCl)C1=C(CC)C=CC=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3

> <INCHI_KEY>
WFKSADNZWSKCRZ-UHFFFAOYSA-N

> <FORMULA>
C16H22ClNO3

> <MOLECULAR_WEIGHT>
311.81

> <EXACT_MASS>
311.1288213

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.26438106818006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[2-chloro-N-(2,6-diethylphenyl)acetamido]acetate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.509031489666668

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.717043309064238

> <JCHEM_PKA_STRONGEST_BASIC>
-6.441342397267875

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
83.67679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antor

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diethatyl ethyl

> <CAS>
38727-55-8

$$$$