56593036
  -OEChem-04262408302D

 46 49  0     0  0  0  0  0  0999 V2000
    2.5158    2.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    3.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    4.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    5.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    3.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5442    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
    3.7320   -1.0442    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
    5.4641   -2.0442    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
    3.7320   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    5.8160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    6.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    4.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    5.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    6.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    5.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    3.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    3.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    4.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    4.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    0.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAIAAAADAzBngQ9hpMABACqAzRnUACSDAQgsgAemCA+fJiMZqKEsRuGOCDkzhOI6AeQ0IEOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(4-phenoxyphenyl)triazol-2-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[4-(4-phenoxyphenyl)triazol-2-yl]-piperidin-1-ylmethanone

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(4-phenoxyphenyl)triazol-2-yl]-piperidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O2/c25-20(23-13-5-2-6-14-23)24-21-15-19(22-24)16-9-11-18(12-10-16)26-17-7-3-1-4-8-17/h1,3-4,7-12,15H,2,5-6,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
SXQKTXMIKJBQRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
348.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C(=O)N2N=CC(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C(=O)N2N=CC(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.15862589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13  14  8
15  16  8
15  17  8
16  19  8
17  20  8
18  19  8
18  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  5  8
4  6  8
5  13  8
6  14  8

$$$$