132317335
  -OEChem-06192423282D

 29 30  0     1  0  0  0  0  0999 V2000
    4.4487   -1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    2.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.1488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928   -0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  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  6  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 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgAIAAAACCjBggQsgBMIAACqADF3VACABAQRkgAYQAAYMEAAQAIAgAAUAAAABgCAAIAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(triazol-1-yl)-1-piperidyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(1-triazolyl)-1-piperidinyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(triazol-1-yl)piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[3-(triazol-1-yl)piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(1,2,3-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(triazol-1-yl)piperidino]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N4O/c1-2-10(15)13-6-3-4-9(8-13)14-7-5-11-12-14/h2,5,7,9H,1,3-4,6,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
XLHAJNMHNAHFBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
206.11676108

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
206.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCCC(C1)N2C=CN=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCCC(C1)N2C=CN=N2

> <PUBCHEM_CACTVS_TPSA>
51

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.11676108

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
12  13  8
3  12  8
3  4  8
6  3  3
4  5  8
5  13  8

$$$$
