46829232
  -OEChem-05102406312D

 25 26  0     0  0  0  0  0  0999 V2000
    5.3147   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    2.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    2.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    2.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    2.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -2.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46829232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgAIAAAACADBAgQtgBMIAACqABAnVAAABAQRkgAeAAAYMACAQAIAgAAUAAAIBgKAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-piperidyl(triazol-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-piperidinyl(1-triazolyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
piperidin-1-yl(triazol-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
piperidin-1-yl(triazol-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
piperidin-1-yl(1,2,3-triazol-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
piperidino(triazol-1-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N4O/c13-8(12-7-4-9-10-12)11-5-2-1-3-6-11/h4,7H,1-3,5-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
KDNVYIPQHISMEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
180.10111102

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
180.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C(=O)N2C=CN=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C(=O)N2C=CN=N2

> <PUBCHEM_CACTVS_TPSA>
51

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.10111102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
12  13  8
3  12  8
3  4  8
4  5  8
5  13  8

$$$$