Mrv0541 05061308082D          

 21 22  0  0  0  0            999 V2000
   -0.9537    1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180   -0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    0.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    0.9801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -0.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    1.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 16  4  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21  5  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008241

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=C(C=C(C)C=C1)C1=NC(=O)C(C)(N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)

> <INCHI_KEY>
FFCCBBNQPIMUJI-UHFFFAOYSA-N

> <FORMULA>
C16H20N2O3

> <MOLECULAR_WEIGHT>
288.3416

> <EXACT_MASS>
288.147392516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.371490319903387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoate

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.8150813979999993

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.17101585939393205

> <JCHEM_POLAR_SURFACE_AREA>
67.76

> <JCHEM_REFRACTIVITY>
80.16629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(4-isopropyl-4-methyl-5-oxo-3H-imidazol-2-yl)-4-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Imazamethabenz-methyl I

> <CAS>
81405-85-8

> <SYNONYMS>
Imazamethabenz-methyl

$$$$