132306345
  -OEChem-06192423272D

 31 32  0     1  0  0  0  0  0999 V2000
    3.4661   -2.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    0.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -0.5316    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4912   -0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -2.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -0.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -0.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -0.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726   -1.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726   -2.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -2.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -3.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    0.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -0.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -3.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837   -0.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837   -2.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    2.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    3.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    2.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  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>
132306345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABIAAAAABAAAAHgAQAAAADCzhmAYwBoLABACIAiFSEACCCAAgIAAIiIAODMgMJiKEsRuGOCjm1hGIqIewwLAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acrylamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
SOSNVXKQPJBLOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
217.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
217.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1CCCOC2=CC=CC=C12

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1CCCOC2=CC=CC=C12

> <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>
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  12  8
11  13  8
12  13  8
4  3  3
7  10  8
7  9  8
9  11  8

$$$$
