132317253
  -OEChem-08082410242D

 27 27  0     0  0  0  0  0  0999 V2000
    3.7320    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317253

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
206

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAACAjBlgQugBLIEACoATV3VACAgCQxEiAIUIA4cEgAYEBAwQEUAAAAFgDAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(5-methylpyrazin-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(5-methyl-2-pyrazinyl)ethyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(5-methylpyrazin-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(5-methylpyrazin-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(5-methylpyrazin-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(5-methylpyrazin-2-yl)ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N3O/c1-3-10(14)11-5-4-9-7-12-8(2)6-13-9/h3,6-7H,1,4-5H2,2H3,(H,11,14)

> <PUBCHEM_IUPAC_INCHIKEY>
DPJVDLXZLCPLDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
191.105862047

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
191.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C=N1)CCNC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C=N1)CCNC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
54.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.105862047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  10  8
3  7  8
4  8  8
4  9  8
7  8  8
9  10  8

$$$$
