Mrv1572004191602142D          

 21 21  0  0  0  0            999 V2000
    2.3349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    5.2224    2.2836    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
    4.8099    2.9980    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
    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
    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
    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
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008089

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3

> <INCHI_KEY>
YLPGTOIOYRQOHV-UHFFFAOYSA-N

> <FORMULA>
C17H26ClNO2

> <MOLECULAR_WEIGHT>
311.85

> <EXACT_MASS>
311.1652068

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.68348127732763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.360701012

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.770504336083114

> <JCHEM_PKA_STRONGEST_BASIC>
-4.127465818165662

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
88.39059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solnet

> <JCHEM_VEBER_RULE>
1

> <NAME>
Pretilachlor

> <CAS>
51218-49-6

$$$$