4125551
  -OEChem-05211323322D

 38 39  0     1  0  0  0  0  0999 V2000
    2.0000   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    0.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4125551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6IcAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADCjBmAwyAILAAACIAiFSEACCAAAkAAAIiIEIBMgIIDKAlRGEIQhglgCIiQcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5,6-pentafluoro-N-(1-methyl-3-phenyl-propyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5,6-pentafluoro-N-(4-phenylbutan-2-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
2,3,4,5,6-pentafluoro-N-(4-phenylbutan-2-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5,6-pentakis(fluoranyl)-N-(4-phenylbutan-2-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5,6-pentafluoro-N-(1-methyl-3-phenyl-propyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14F5NO/c1-9(7-8-10-5-3-2-4-6-10)23-17(24)11-12(18)14(20)16(22)15(21)13(11)19/h2-6,9H,7-8H2,1H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HSWBZDXZXRIDTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
343.099555

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14F5NO

> <PUBCHEM_MOLECULAR_WEIGHT>
343.291176

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1=CC=CC=C1)NC(=O)C2=C(C(=C(C(=C2F)F)F)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC1=CC=CC=C1)NC(=O)C2=C(C(=C(C(=C2F)F)F)F)F

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.099555

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  21  8
19  23  8
20  22  8
22  24  8
23  24  8
8  25  3

$$$$