53364509
  -OEChem-04262418302D

 52 55  0     1  0  0  0  0  0999 V2000
   10.7958   -4.7278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8948   -3.8378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0048   -2.7388    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   -3.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    1.6346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.8914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2278    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6856   -0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0978   -1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045   -2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4990   -2.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9003   -3.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    5.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    5.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399   -0.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0445   -0.4911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -1.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7034   -1.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -3.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53364509

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAIAAAADCzBnhQ9hpMIBACqAzRnVACCDAQxsgAemCA+fJiMZqLEsRuUMCBsxhPI6CeQ0MEOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-benzyl-1-piperidyl)-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[2-(phenylmethyl)-1-piperidinyl]-[4-[4-(trifluoromethoxy)phenyl]-1-triazolyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-benzylpiperidin-1-yl)-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(2-benzylpiperidin-1-yl)-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-benzylpiperidino)-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21F3N4O2/c23-22(24,25)31-19-11-9-17(10-12-19)20-15-29(27-26-20)21(30)28-13-5-4-8-18(28)14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,18H,4-5,8,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
MVFCXWZBDBIASL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
430.16166041

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21F3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.4

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

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

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.16166041

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  15  3
17  18  8
17  19  8
18  21  8
19  22  8
20  23  8
21  24  8
22  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  20  8
7  8  8
8  9  8
9  23  8

$$$$