53364462
  -OEChem-04262410592D

 48 51  0     1  0  0  0  0  0999 V2000
    5.8144   -4.0442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -4.0442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.3217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8025    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794    2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604    0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    1.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    2.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    3.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    4.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    4.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    4.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    4.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    3.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    2.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    0.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204    3.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    0.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6315    3.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9248    0.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5837    1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 15 17  1  0  0  0  0
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 16 40  1  0  0  0  0
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 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53364462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAIAAAADCjBHgw9gJMIAACqAzRnVACCBAQxkgAemCA4dJiIYKLAkRGUIABohgLIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-benzyl-1-piperidyl)-[4-(3,5-difluorophenyl)triazol-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(3,5-difluorophenyl)-1-triazolyl]-[2-(phenylmethyl)-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-benzylpiperidin-1-yl)-[4-(3,5-difluorophenyl)triazol-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(2-benzylpiperidin-1-yl)-[4-(3,5-difluorophenyl)triazol-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-[2-(phenylmethyl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-benzylpiperidino)-[4-(3,5-difluorophenyl)triazol-1-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20F2N4O/c22-17-11-16(12-18(23)13-17)20-14-27(25-24-20)21(28)26-9-5-4-8-19(26)10-15-6-2-1-3-7-15/h1-3,6-7,11-14,19H,4-5,8-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
GFORLLNIMORANK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
382.16051760

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20F2N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
382.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC(=CC(=C4)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC(=CC(=C4)F)F

> <PUBCHEM_CACTVS_TPSA>
51

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.16051760

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  16  8
15  17  8
16  19  8
17  20  8
18  21  8
19  22  8
20  22  8
23  24  8
23  25  8
24  27  8
25  26  8
26  28  8
27  28  8
5  18  8
5  6  8
6  7  8
7  21  8
8  13  3

$$$$