91766
 OpenBabel05082101102D

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    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
    3.7320    1.7500    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    3.7500    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
    4.5981   -0.7500    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   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.2500    0.0000 C   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
    4.0611   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 40  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  1  0  0  0  0
 33 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91766

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
689

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7McAEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwIQAAAADA6BmDgxxoLABACIAiVSUACCCAAlJ0AIiAEGb8iMJjPFt5uGOSjs1TNI6Se4yACOIEAAIAAACABAgABAAAAQAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoro-phenyl]carbamoyl]-2,6-difluoro-benzamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-oxomethyl]-2,6-difluorobenzamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide

>  <PUBCHEM_IUPAC_NAME>
N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-fluoranyl-phenyl]carbamoyl]-2,6-bis(fluoranyl)benzamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoro-phenyl]carbamoyl]-2,6-difluoro-benzamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)

>  <PUBCHEM_IUPAC_INCHIKEY>
RYLHNOVXKPXDIP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.3

>  <PUBCHEM_EXACT_MASS>
488.036239

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H11ClF6N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
488.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F

>  <PUBCHEM_CACTVS_TPSA>
67.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.036239

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <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>
13  17  8
13  18  8
14  21  8
14  22  8
15  19  8
15  20  8
16  23  8
16  24  8
17  19  8
18  20  8
21  23  8
22  24  8
26  29  8
26  30  8
29  31  8
30  32  8
31  33  8
32  33  8

$$$$
