Mrv1572004221604002D          

 22 22  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 S   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  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  2  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017491

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)

> <INCHI_KEY>
CIGKZVUEZXGYSV-UHFFFAOYSA-N

> <FORMULA>
C15H23NO5S

> <MOLECULAR_WEIGHT>
329.41

> <EXACT_MASS>
329.129694019

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.67732232229882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
2.1135563186666673

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.72493378525365

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6756873133673862

> <JCHEM_PKA_STRONGEST_BASIC>
-4.11193723822833

> <JCHEM_POLAR_SURFACE_AREA>
83.91000000000001

> <JCHEM_REFRACTIVITY>
84.5264

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Metolachlor ESA

> <CAS>
171118-09-5

> <SYNONYMS>
metabolite CGA 380168 of S-metholachlor; [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonic acid

$$$$