3455
  -OEChem-05062420472D

 65 68  0     0  0  0  0  0  0999 V2000
   10.6603   -0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    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
    6.3301    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
    5.4641    3.2500    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    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    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
    7.1962   -2.7500    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
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7500    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
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 16  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 52  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 23  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 53  1  0  0  0  0
 20 26  2  0  0  0  0
 20 54  1  0  0  0  0
 21 28  1  0  0  0  0
 21 55  1  0  0  0  0
 22 29  1  0  0  0  0
 22 56  1  0  0  0  0
 23 30  2  0  0  0  0
 23 57  1  0  0  0  0
 24 31  2  0  0  0  0
 24 58  1  0  0  0  0
 25 27  2  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 32  2  0  0  0  0
 28 62  1  0  0  0  0
 29 33  2  0  0  0  0
 29 63  1  0  0  0  0
 30 32  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  1  0  0  0  0
 31 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IYAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHwAAAAAADBThmA4wAIMABACAAiBCAAACAAAgAAAIiAAICIgKZiKAsRiXMAAkwAGYqAeQwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine

> <PUBCHEM_IUPAC_NAME>
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2

> <PUBCHEM_IUPAC_INCHIKEY>
NAUWTFJOPJWYOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
450.24826997

> <PUBCHEM_MOLECULAR_FORMULA>
C28H32F2N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
450.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
15.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.24826997

> <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>
16  19  8
16  20  8
17  21  8
17  23  8
18  22  8
18  24  8
19  25  8
20  26  8
21  28  8
22  29  8
23  30  8
24  31  8
25  27  8
26  27  8
28  32  8
29  33  8
30  32  8
31  33  8

$$$$