Mrv1652307282022222D          

 20 20  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    7.1447    0.0000    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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    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
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    7.1447    0.8250    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
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18 15  2  0  0  0  0
 19  4  1  0  0  0  0
 19  9  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1088

> <DATABASE_NAME>
t3db

> <SMILES>
COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C

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

> <INCHI_KEY>
ZQEIXNIJLIKNTD-UHFFFAOYSA-N

> <FORMULA>
C15H21NO4

> <MOLECULAR_WEIGHT>
279.3315

> <EXACT_MASS>
279.147058165

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.509628308062076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[N-(2,6-dimethylphenyl)-2-methoxyacetamido]propanoate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.1203850950000014

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.797172277919817

> <JCHEM_PKA_STRONGEST_BASIC>
-4.162128188624079

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
75.9203

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-metalaxyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1088

> <NAME>
(±)-Metalaxyl

> <CAS>
57837-19-1

> <SYNONYMS>
(+-)-Metalaxyl; (r)-Metalaxyl; (±)-metalaxyl; Allegiance; Apron; Apron 2E; Apron FL; Apron SD 35; Caswell No. 375AA; D,L-N-(2,6-Dimethylphenyl)-N-(2'-methoxyacetyl)alaninate de methyle; Mefenoxam; Metalasyl; Metalaxil; Metalaxyl; Metanaxin; Metasyl; Metaxanin; Methyl 2-[(methoxyacetyl)-2,6-dimethylanilino]propanoate; Methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-DL-alaninate; Methyl N-(2-methoxyacetyl)-N-(2,6-xylyl)-DL-alaninate; N-(2,6-Dimethylphenyl)-N-(methoxyacetyl)-alanine methyl ester; rac-Metalaxyl; Ridomil 2E; Ridomil 72WP; Ridomil vino; Subdue 2E; Subdue 5SP

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Amide; Ester; Chloroacetanilide; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

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