53364516
  -OEChem-05052412542D

 58 62  0     1  0  0  0  0  0999 V2000
    3.3818    1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.2446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.2446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    3.0717    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1843    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666    3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7611    3.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489    2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254    2.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983    3.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    4.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    5.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    5.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    5.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    4.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    3.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    1.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    1.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4022    3.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955    0.9918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    0.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133    3.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066    1.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9655    2.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6043    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  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  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>
53364516

> <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>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAAB1AAAHgAIAAAADCjBHgQ9gJMIAACqAzRnVACCBAQxkgAemCA4dJiIYKLAkRGUIABohgLIyCcQgMAOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
YCVPWHYKPIZKIX-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(=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=CC(=C4)C5=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  24  8
23  25  8
24  26  8
25  26  8
27  28  8
27  29  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

$$$$