56593114
  -OEChem-05082410422D

 52 55  0     0  0  0  0  0  0999 V2000
    2.0000    1.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    3.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    5.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5823   -1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5823   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -5.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    4.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    2.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    3.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    4.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    4.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    1.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    2.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    3.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    2.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879    4.7488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    5.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    5.2532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -0.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -3.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -3.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723   -3.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -1.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -4.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -4.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923   -3.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -5.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -2.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 46  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAICAAADUzBngQ/gJMAAgCqAzRnUAQSBAQgkgAemAA4eIiKZiKAkRGEcAAmzgOI2AeQwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methyl-1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[hydroxy(diphenyl)methyl]-2-triazolyl]-(4-methyl-1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methylpiperidin-1-yl)-[4-[oxidanyl(diphenyl)methyl]-1,2,3-triazol-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methylpiperidino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N4O2/c1-17-12-14-25(15-13-17)21(27)26-23-16-20(24-26)22(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16-17,28H,12-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VQFMIRDUJKXFOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
376.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
71.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15  18  8
16  19  8
16  21  8
17  20  8
17  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  27  8
26  28  8
4  5  8
4  6  8
5  15  8
6  18  8

$$$$