175967
  Mrv0541 09271209212D          

 36 37  0  0  0  0            999 V2000
    3.7934   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    2.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    2.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    1.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    1.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    3.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    3.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <DATABASE_ID>
CHEM002837

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C1=C([H])C(=C([H])C(=C1C(=O)C1([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C1=O)[N+]([O-])=O)S(=O)(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

> <INCHI_KEY>
KPUREKXXPHOJQT-UHFFFAOYSA-N

> <FORMULA>
C14H13NO7S

> <MOLECULAR_WEIGHT>
339.321

> <EXACT_MASS>
339.041272465

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.848519665937506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methanesulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.0901215613333335

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.64944286427062

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3690247888442326

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3113832717091825

> <JCHEM_POLAR_SURFACE_AREA>
131.17

> <JCHEM_REFRACTIVITY>
80.37770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tenacity

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3876

> <NAME>
Mesotrione

> <CAS>
104206-82-8

> <SYNONYMS>
(2-Nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione; 2-(2'-Nitro-4'-methylsulfonylbenzoyl)cyclohexane-1,3-dione; 2-(4-methanesulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione; 2-(4-Methylsulphonyl-2-nitrobenzoyl)-1,3-cyclohexanedione; 2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione; Tenacity

> <TYPES>
Organic Compound; Pesticide; Ketone; Ether; Ester; Herbicide; Synthetic Compound

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