132317424
  -OEChem-06192423282D

 31 32  0     0  0  0  0  0  0999 V2000
   10.4580   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.9282    0.1900    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
    7.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -1.1147    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
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3100    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
    5.4641    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
    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
   10.4118    0.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6234    1.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6234   -1.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4118   -1.4240    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
    6.7287    1.1650    0.0000 H   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
    8.0622   -1.9300    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
    5.0656   -0.2849    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
    4.5981    1.3100    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
    1.4631    0.5000    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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADADhmAYwAILABACIAiFSEACCAAAgAAAIiIAICMgIJiKAsRmGMAAk1gGIqIeQwPAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1,3-dihydroisobenzofuran-5-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1,3-dihydroisobenzofuran-5-yl)ethyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-phthalan-5-ylethyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15NO2/c1-2-13(15)14-6-5-10-3-4-11-8-16-9-12(11)7-10/h2-4,7H,1,5-6,8-9H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
OSUBFVIMBDKKAW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
217.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
217.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCCC1=CC2=C(COC2)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCCC1=CC2=C(COC2)C=C1

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
217.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  12  8
4  5  8
4  9  8
5  11  8
6  12  8
6  9  8

$$$$
