Mrv1572004221604002D          

 20 20  0  0  0  0            999 V2000
    5.7158    2.4750    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   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
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 15  2  0  0  0  0
 20  4  1  0  0  0  0
 20  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017492

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)

> <INCHI_KEY>
LNOOSYCKMKZOJB-UHFFFAOYSA-N

> <FORMULA>
C15H21NO4

> <MOLECULAR_WEIGHT>
279.336

> <EXACT_MASS>
279.14705816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.96492961373489

> <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]formic acid

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.875627357000001

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2703644115950152

> <JCHEM_PKA_STRONGEST_BASIC>
-4.064235637995649

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
75.9775

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Metolachlor OA

> <CAS>
152019-73-3

> <SYNONYMS>
metabolite CGA 351916 of S-metholachlor; [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)carbamoyl]formic acid

$$$$