132317770
  -OEChem-08082410242D

 39 40  0     1  0  0  0  0  0999 V2000
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  5 20  1  0  0  0  0
  6  9  1  6  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADDzhmAYyAIPABACIAiFSEACCAAAgAAAIiIAIBMgKICKA0RGHIAhk1gGYiIeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[(2S,3S)-4-methyl-3-phenyl-morpholin-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[(2S,3S)-4-methyl-3-phenyl-2-morpholinyl]methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[(2<I>S</I>,3<I>S</I>)-4-methyl-3-phenylmorpholin-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[(2S,3S)-4-methyl-3-phenyl-morpholin-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(2S,3S)-4-methyl-3-phenyl-morpholin-2-yl]methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O2/c1-3-14(18)16-11-13-15(17(2)9-10-19-13)12-7-5-4-6-8-12/h3-8,13,15H,1,9-11H2,2H3,(H,16,18)/t13-,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ABVUCMJFVBYMDM-ZFWWWQNUSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
260.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
260.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCOC(C1C2=CC=CC=C2)CNC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCO[C@H]([C@@H]1C2=CC=CC=C2)CNC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
5  10  5
6  9  6

$$$$
