4296
  -OEChem-05082404472D

 29 30  0     0  0  0  0  0  0999 V2000
    5.0010    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  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 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
224

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHQAQAAAADAjBGBQwwIPAAACAAiRCQACCAAAhAgAIiIAIZIgIYCLAkZGUIAhgkADIyAcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(trifluoromethyl)phenyl]piperazine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(trifluoromethyl)phenyl]piperazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(trifluoromethyl)phenyl]piperazine

> <PUBCHEM_IUPAC_NAME>
1-[3-(trifluoromethyl)phenyl]piperazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(trifluoromethyl)phenyl]piperazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(trifluoromethyl)phenyl]piperazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
KKIMDKMETPPURN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
230.10308291

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13F3N2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
15.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.10308291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8

$$$$