130520615
  -OEChem-08082410242D

 26 26  0     1  0  0  0  0  0999 V2000
    2.0000    1.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -2.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -1.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -0.0486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7634   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    0.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    0.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -0.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -0.7698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    0.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -0.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -3.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -4.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -3.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    2.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    3.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    3.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  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
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130520615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYAAAADCjBmgQugJLIAACqAjF3VACQBAAxgAAYUKAoRFgAIIBAwUAEhAgAHgDAQIAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(1-methylpyrazol-4-yl)ethyl]prop-2-enamide

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

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

> <PUBCHEM_IUPAC_NAME>
N-[1-(1-methylpyrazol-4-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(1-methylpyrazol-4-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(1-methylpyrazol-4-yl)ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N3O/c1-4-9(13)11-7(2)8-5-10-12(3)6-8/h4-7H,1H2,2-3H3,(H,11,13)

> <PUBCHEM_IUPAC_INCHIKEY>
FGJOKKMYJHJBGS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
179.105862047

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
179.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CN(N=C1)C)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CN(N=C1)C)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.105862047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3  4  8
3  8  8
4  9  8
5  7  3
6  8  8
6  9  8

$$$$
