43616247
  -OEChem-06192423212D

 23 23  0     0  0  0  0  0  0999 V2000
    2.8660   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 N   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
    4.5981    0.6900    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
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    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
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    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
    4.5981    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2731    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
    1.6900   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4300    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
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43616247

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
194

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAACAjBkgY+xJLIFACoADV3VACCiCAxMiAI2CA+fNgMZuLEsZuUMChk1BHI6IawEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(6-methoxy-3-pyridyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(6-methoxy-3-pyridinyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(6-methoxypyridin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(6-methoxypyridin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(6-methoxypyridin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(6-methoxy-3-pyridyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10N2O2/c1-3-8(12)11-7-4-5-9(13-2)10-6-7/h3-6H,1H2,2H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
QSEGZGHGAISHTO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
178.074227566

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
178.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NC=C(C=C1)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NC=C(C=C1)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.074227566

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

$$$$
