132317776
  -OEChem-06192423302D

 37 38  0     1  0  0  0  0  0999 V2000
    5.7567   -2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6227    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    1.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    1.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    0.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -0.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    0.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -4.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -4.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    4.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    4.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    3.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  2  0  0  0  0
  3  9  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  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317776

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgAYAAAACCjBlgQ+gJPIAACqATV3VACQBAA3ggAYWKG4ZFgAYJJAxMEUhQhADgDAQYAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-1-(1-prop-2-enoyl-3-piperidyl)pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-1-[1-(1-oxoprop-2-enyl)-3-piperidinyl]-3-pyrazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-acryloyl-3-piperidyl)-N-methyl-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N4O2/c1-3-12(18)16-7-4-5-10(9-16)17-8-6-11(15-17)13(19)14-2/h3,6,8,10H,1,4-5,7,9H2,2H3,(H,14,19)

> <PUBCHEM_IUPAC_INCHIKEY>
GUVXXUCXBBXGTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
262.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
262.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C1=NN(C=C1)C2CCCN(C2)C(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C1=NN(C=C1)C2CCCN(C2)C(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
13  15  8
14  15  8
4  13  8
4  5  8
7  4  3
5  14  8

$$$$
