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>
CDB006243
> <DATABASE_NAME>
CDB
> <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
> <Cannabis Database ID>
CDB006243
> <GENERIC_NAME>
Metalaxyl
$$$$