30487
 OpenBabel05082101102D

 31 32  0  0  1  0  0  0  0  0999 V2000
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    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   -0.7500    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   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    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
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    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
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  6  0  0  0
  4  8  1  0  0  0  0
  4 16  1  1  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 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
30487

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADDzhmAYyAIMABACAAiBCAAACAAAgAAAIiAAICIgKJiKAsRmHMAAkwAGYqAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-3,4-dimethyl-2-phenyl-morpholine

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-3,4-dimethyl-2-phenylmorpholine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-3,4-dimethyl-2-phenylmorpholine

>  <PUBCHEM_IUPAC_NAME>
(2S,3S)-3,4-dimethyl-2-phenylmorpholine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-3,4-dimethyl-2-phenyl-morpholine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-3,4-dimethyl-2-phenyl-morpholine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MFOCDFTXLCYLKU-CMPLNLGQSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
191.131014

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H17NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
191.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(OCCN1C)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
12.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.131014

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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
11  13  8
12  14  8
13  14  8
3  7  5
4  8  6
8  10  8
8  11  8

$$$$
