60829
  -OEChem-05092408392D

 32 33  0     1  0  0  0  0  0999 V2000
    3.7320    3.2320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -0.2321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -2.2320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  7  4  1  1  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  1  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwAQCAAADCzhmA4yCILABgCAAiBCAAACAAAgAAAAiIAICIgaJiKAsRmHcAAk0AGcuAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,5R)-2-(3,5-difluorophenyl)-3,5-dimethyl-morpholin-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,5R)-2-(3,5-difluorophenyl)-3,5-dimethyl-2-morpholinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,5<I>R</I>)-2-(3,5-difluorophenyl)-3,5-dimethylmorpholin-2-ol

> <PUBCHEM_IUPAC_NAME>
(2S,3S,5R)-2-(3,5-difluorophenyl)-3,5-dimethylmorpholin-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,5R)-2-[3,5-bis(fluoranyl)phenyl]-3,5-dimethyl-morpholin-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,5R)-2-(3,5-difluorophenyl)-3,5-dimethyl-morpholin-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15F2NO2/c1-7-6-17-12(16,8(2)15-7)9-3-10(13)5-11(14)4-9/h3-5,7-8,15-16H,6H2,1-2H3/t7-,8+,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OZGPVYJHWWPEFT-RGNHYFCHSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
243.10708505

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15F2NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
243.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1COC(C(N1)C)(C2=CC(=CC(=C2)F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CO[C@]([C@@H](N1)C)(C2=CC(=CC(=C2)F)F)O

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.10708505

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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
10  14  8
13  16  8
14  15  8
15  17  8
16  17  8
7  4  5
6  11  5
8  12  5

$$$$