132306312
  -OEChem-06192423272D

 37 38  0     0  0  0  0  0  0999 V2000
    5.5000   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    0.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306312

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAHgAQAAAADgDhmAYwAILABACIAiFSEACCAAAgAAAIiIAIAMgIICKAkRGGIAAklgCIiIewwOAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(4-phenyltetrahydropyran-4-yl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19NO2/c1-2-14(17)16-12-15(8-10-18-11-9-15)13-6-4-3-5-7-13/h2-7H,1,8-12H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
ZGXHGIIGQQSLRL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
245.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
245.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1(CCOCC1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1(CCOCC1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.141578849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  13  8
12  14  8
13  16  8
14  16  8
8  11  8
8  12  8

$$$$
