56593037
  -OEChem-04182413082D

 39 41  0     1  0  0  0  0  0999 V2000
    5.1706    3.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    1.3331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    1.1252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    0.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    2.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3352    1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    2.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560    2.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1727    3.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2920    1.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9368    1.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7114    3.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    3.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834    1.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    0.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029    3.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    3.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -0.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 36  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 14  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgAICAAADBzhngY9gJMAAgCqAzRnUAQSBAQgkgAemAA4eIiKdiKAkRGEcAAmzgOI2AeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[hydroxy(phenyl)methyl]triazol-2-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[4-[hydroxy(phenyl)methyl]triazol-2-yl]-piperidin-1-ylmethanone

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[hydroxy(phenyl)methyl]triazol-2-yl]-piperidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N4O2/c20-14(12-7-3-1-4-8-12)13-11-16-19(17-13)15(21)18-9-5-2-6-10-18/h1,3-4,7-8,11,14,20H,2,5-6,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
QMTQTOAFKDDLAT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
286.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
286.33

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

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

> <PUBCHEM_CACTVS_TPSA>
71.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
14  16  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
13  2  3
20  21  8
4  5  8
4  6  8
5  14  8
6  16  8

$$$$