4500352
  -OEChem-05181309322D

 50 53  0     0  0  0  0  0  0999 V2000
    5.4641   -3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    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
    3.7320   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    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   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    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
    2.8660    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
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    7.3700    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 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7 27  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 23  1  0  0  0  0
 10 27  1  0  0  0  0
 10 46  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 47  1  0  0  0  0
 31 33  1  0  0  0  0
 31 48  1  0  0  0  0
 32 33  2  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4500352

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IcAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHwAQAAAADAjBmAwwwIPAAACIAiVSUACCAAAlAgAIiAEIZMgIYDLAlZGUIQhglADIyYcYiACOAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)-1-piperazinyl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-fluoranyl-N-[4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]piperazin-1-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazino]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17F6N3O/c24-16-4-2-1-3-15(16)23(33)30-13-5-7-14(8-6-13)31-9-11-32(12-10-31)22-20(28)18(26)17(25)19(27)21(22)29/h1-8H,9-12H2,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
PBMHODZFVKYNFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
465.127581

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17F6N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
465.390999

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)C4=C(C(=C(C(=C4F)F)F)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)C4=C(C(=C(C(=C4F)F)F)F)F

> <PUBCHEM_CACTVS_TPSA>
35.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.127581

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  25  8
20  24  8
21  23  8
22  23  8
24  26  8
25  26  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8

$$$$