21789
  -OEChem-04262420572D

 27 28  0     1  0  0  0  0  0999 V2000
    5.4641    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
211

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADDzhmAYyAILABACIAiFSEAICAAAgAAAIiIBICIgKJiKAsR2HMAAk1gGYqAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-6-phenyl-morpholin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-6-phenyl-3-morpholinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-6-phenylmorpholin-3-one

> <PUBCHEM_IUPAC_NAME>
5-methyl-6-phenylmorpholin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-6-phenyl-morpholin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-6-phenyl-morpholin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
UJEPHPADGSWWRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
191.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
191.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(OCC(=O)N1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(OCC(=O)N1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  14  8
13  14  8
4  7  3
5  6  3
6  10  8
6  11  8

$$$$