Mrv1572004221603522D          

 20 20  0  0  1  0            999 V2000
    0.0809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3184    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.7770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  6  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  2  0  0  0  0
 19  4  1  0  0  0  0
 19 10  1  0  0  0  0
 12 20  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM017345

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](C)(COC)N(C(=O)CCl)C1=C(C)C=CC=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1

> <INCHI_KEY>
WVQBLGZPHOPPFO-LBPRGKRZSA-N

> <FORMULA>
C15H22ClNO2

> <MOLECULAR_WEIGHT>
283.8

> <EXACT_MASS>
283.1339067

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.006124528905474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.453377022

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.750045136112533

> <JCHEM_PKA_STRONGEST_BASIC>
-4.104269512458126

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
78.93580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
1

> <NAME>
S-Metolachlor

> <CAS>
87392-12-9

> <SYNONYMS>
2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide

$$$$