61846962
  -OEChem-06192423232D

 31 31  0     1  0  0  0  0  0999 V2000
    5.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  3  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61846962

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADQyBkAIyxoLABACYBCVSUACCCAAhIgAAiAEGbIgMpyLEsZuEMChn1B3I6AeQcA8AAAAACgAAAAAAAAAUAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyano-N-(3,5-dimethoxyphenyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyano-N-(3,5-dimethoxyphenyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyano-<I>N</I>-(3,5-dimethoxyphenyl)propanamide

> <PUBCHEM_IUPAC_NAME>
2-cyano-N-(3,5-dimethoxyphenyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyano-N-(3,5-dimethoxyphenyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyano-N-(3,5-dimethoxyphenyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N2O3/c1-8(7-13)12(15)14-9-4-10(16-2)6-11(5-9)17-3/h4-6,8H,1-3H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
BGTTUEDSBKEFMC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
234.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
234.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C#N)C(=O)NC1=CC(=CC(=C1)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C#N)C(=O)NC1=CC(=CC(=C1)OC)OC

> <PUBCHEM_CACTVS_TPSA>
71.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  13  8
11  13  8
6  8  8
6  9  8
7  14  3
8  11  8
9  10  8

$$$$
