765636
  -OEChem-05201302302D

 39 41  0     0  0  0  0  0  0999 V2000
    6.3301    4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
765636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AQAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHQIAAAAADArBGCwwwIMAAACAAiRCQACCAAAhBwAIiAAIZogIYCLBk5GUIAhggADIyAcQgAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazine

> <PUBCHEM_IUPAC_NAME>
1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-chlorobenzyl)-4-(4-fluorophenyl)piperazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18ClFN2/c18-15-3-1-14(2-4-15)13-20-9-11-21(12-10-20)17-7-5-16(19)6-8-17/h1-8H,9-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
KJGYMEYXTIZAAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
304.114254

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18ClFN2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.789623

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
6.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.114254

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  12  8
10  13  8
11  14  8
11  15  8
12  16  8
13  17  8
14  19  8
15  20  8
16  18  8
17  18  8
19  21  8
20  21  8

$$$$