53364497
  -OEChem-05072408072D

 58 62  0     1  0  0  0  0  0999 V2000
    3.3818    1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    2.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    2.3217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1843    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7611    2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254    1.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983    2.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    3.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    4.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    4.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    4.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    4.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    3.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    2.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    1.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4022    3.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955    0.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133    3.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066    0.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9655    1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 46  1  0  0  0  0
 17 20  2  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53364497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAAB1AAAHgAIAAAADCjBHgQ9gJMIAACqAzRnVACCBAQxkgAemCA4dJiIYKLAkRGUIABohgLIyCcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26N4O/c32-27(30-18-10-9-15-23(30)19-21-11-3-1-4-12-21)31-20-26(28-29-31)25-17-8-7-16-24(25)22-13-5-2-6-14-22/h1-8,11-14,16-17,20,23H,9-10,15,18-19H2

> <PUBCHEM_IUPAC_INCHIKEY>
CXMQFSMJDPZODM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
422.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=CC=C4C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=CC=C4C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
51

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  14  8
13  15  8
14  17  8
15  18  8
16  19  8
17  20  8
18  20  8
21  22  8
21  23  8
22  25  8
23  26  8
24  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  31  8
3  16  8
3  4  8
30  32  8
31  32  8
4  5  8
5  19  8
6  11  3

$$$$