16562
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.4641    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16562

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
253

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQAAAADAiBGBQzwIPAAACIAiRCUACCAAAhAgAIiAAIZIiIICLAkZGEIAholgJIyCcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
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)

>  <PUBCHEM_IUPAC_INCHIKEY>
RZILCCPWPBTYDO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.4

>  <PUBCHEM_EXACT_MASS>
232.082347

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H11F3N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
232.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
32.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.082347

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  13  8
7  10  8
7  9  8
8  11  8
8  9  8

$$$$
