4762
  -OEChem-05032418082D

 28 29  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
    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
    6.3301   -0.9400    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
    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
    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
    6.5422   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.8323    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
    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
    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  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  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 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4762

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADDzhmAYyAILABACAAiBCAAACAAAgAAAIiIAICIgKJiKAsRmHMAAk0AGYqAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-2-phenyl-morpholine

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-phenylmorpholine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-2-phenylmorpholine

> <PUBCHEM_IUPAC_NAME>
3-methyl-2-phenylmorpholine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-phenyl-morpholine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-2-phenyl-morpholine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OOBHFESNSZDWIU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
177.115364102

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15NO

> <PUBCHEM_MOLECULAR_WEIGHT>
177.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(OCCN1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(OCCN1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
21.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.115364102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

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

$$$$