Mrv0541 09261217472D          
 
 16 17  0  0  0  0            999 V2000
   15.1435  -11.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8880  -10.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5581  -10.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282  -10.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9686  -11.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0699  -10.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0699  -11.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3531  -11.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6405  -11.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6405  -10.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3531  -10.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9347  -10.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3609   -9.4009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5252   -9.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4842   -9.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3059  -11.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
 10 12  1  0  0  0  0
 12  4  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  2  0  0  0  0
  3  4  1  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4487

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3

> <INCHI_KEY>
KIEDNEWSYUYDSN-UHFFFAOYSA-N

> <FORMULA>
C12H14ClNO2

> <MOLECULAR_WEIGHT>
239.698

> <EXACT_MASS>
239.071306404

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.850046150008616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.9340268660000004

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.672031087738115

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
62.242700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamit

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4487

> <NAME>
Clomazone

> <CAS>
81777-89-1

> <SYNONYMS>
2-(2-chlorobenzyl)-4,4-dimethyl-1,2-oxazolidin-3-one; 2-(2-Chlorobenzyl)-4,4-dimethyl-3-isoxazolidinone; 2-(2-chlorobenzyl)-4,4-dimethylisoxazolidin-3-one; 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-3-isoxazolidinone; Dimethazone

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Herbicide; Synthetic Compound

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