Mrv0541 09261218022D          
 
 16 16  0  0  0  0            999 V2000
   16.7475  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7475  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -10.6013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025   -9.3638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -9.7763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488  -10.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -10.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5525  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -11.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4511

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)

> <INCHI_KEY>
RZILCCPWPBTYDO-UHFFFAOYSA-N

> <FORMULA>
C10H11F3N2O

> <MOLECULAR_WEIGHT>
232.2023

> <EXACT_MASS>
232.082347599

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.337884312493124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.2026112626666667

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.216206730494442

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2323811834088123

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
55.3648

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluometuron

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4511

> <NAME>
Fluometuron

> <CAS>
2164-17-2

> <SYNONYMS>
1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]urea, N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]urea

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Herbicide; Synthetic Compound

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