132326952
  -OEChem-06192423302D

 34 35  0     0  0  0  0  0  0999 V2000
    5.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1951    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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
276

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAHgAQAAAADIihmAIwAILABACIAiFSEACCAAAgAAAIiAAABMgIICKAkRGGIAhmlACIiIeQwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-phenyltetrahydropyran-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-phenyl-4-oxanyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-phenyloxan-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(4-phenyloxan-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-phenyloxan-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-phenyltetrahydropyran-4-yl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO2/c1-2-13(16)15-14(8-10-17-11-9-14)12-6-4-3-5-7-12/h2-7H,1,8-11H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
ZSLVKFJBYMNJHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
231.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
231.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1(CCOCC1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1(CCOCC1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  13  8
11  14  8
13  15  8
14  15  8
7  10  8
7  11  8

$$$$
