3045380
  -OEChem-04182419122D

 55 59  0     1  0  0  0  0  0999 V2000
   12.8015    2.5266    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5697    1.3392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6141    1.7584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -0.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -2.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -2.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3664   -1.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695   -1.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -0.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3004   -0.9942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8037    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -1.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728   -1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148   -1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1083   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760   -0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0599   -1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5276   -0.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2211   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4307    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9631   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3823    0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9147   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1243   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5919    1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.8022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    1.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    0.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -1.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -1.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    0.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3826   -0.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -2.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049   -2.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191   -2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3985   -2.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907   -0.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9564   -0.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1452   -2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795   -2.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0168    0.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2374    0.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9707    0.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8332   -1.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3747   -1.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7143    0.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 18  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
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  1  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  1  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3045380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAeLEAAA8QAAAAAAWLAABwAAAHQAIAAAADQjBGxQx0IcMEACiAiZiZACSgAshAqAdyAA4ZIiIaCLA2ZGUIAhgiALIyAcQgAAOgAAAQAAAAAAAAACAAAAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,8<I>S</I>)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.0<SUP>2,6</SUP>]undeca-2,4-diene

> <PUBCHEM_IUPAC_NAME>
(1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazino]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BNRMWKUVWLKDQJ-CRAIPNDOSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
405.21403034

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26F3N5

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CN3C(=NN=C3C2C1)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H]2CN3C(=NN=C3[C@@H]2C1)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
37.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.21403034

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  31  5
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
4  15  8
4  16  8
5  15  8
5  6  8
6  16  8
9  30  5

$$$$