132317218
  -OEChem-06192423272D

 24 24  0     0  0  0  0  0  0999 V2000
    4.5704   -2.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    2.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -1.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -0.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -0.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -2.1343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -2.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    0.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -3.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -4.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -3.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    2.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    3.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    4.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
196

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYAAAACAjBkgYuwJLIBACqADV3VACQBAARkgAYUCAodFAAQIBAQUAUhAgAHADAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(methoxymethyl)pyrazol-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(methoxymethyl)-4-pyrazolyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(methoxymethyl)pyrazol-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(methoxymethyl)pyrazol-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(methoxymethyl)pyrazol-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(methoxymethyl)pyrazol-4-yl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11N3O2/c1-3-8(12)10-7-4-9-11(5-7)6-13-2/h3-5H,1,6H2,2H3,(H,10,12)

> <PUBCHEM_IUPAC_INCHIKEY>
VGDVAZGXBGSUIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
181.085126602

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
181.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCN1C=C(C=N1)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCN1C=C(C=N1)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.085126602

> <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>
3  4  8
3  7  8
4  9  8
6  7  8
6  9  8

$$$$
