91695
  -OEChem-08130916302D

 55 56  0     1  0  0  0  0  0999 V2000
    2.8660   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  3  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
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -4.7500    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
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    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
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -4.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -2.6750    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
    6.9407   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2131    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
    1.6900   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
91695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADxThmAYyAIMABACAAiBCAAACAAAgAAAIiAAIAIgKICKAkRCHIAAggACYiAcQgMAPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine

> <PUBCHEM_IUPAC_NAME>
4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholine

> <PUBCHEM_NIST_INCHI>
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3

> <PUBCHEM_NIST_INCHIKEY>
RYAUSSKQMZRMAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
303.256215

> <PUBCHEM_MOLECULAR_FORMULA>
C20H33NO

> <PUBCHEM_MOLECULAR_WEIGHT>
303.48212

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.256215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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_SUBSTANCE_ID>
10403096

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST

> <PUBCHEM_EXT_DATASOURCE_REGID>
2369814997

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-[3-(4-tert-Butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
Morpholine, 4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethyl-, cis-

> <PUBCHEM_XREF_EXT_ID>
2369814997

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nist.gov/srd/nist1a.htm

> <PUBCHEM_CID_ASSOCIATIONS>
91695  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
13  17  8
15  18  8
15  19  8
16  18  8
17  19  8
4  25  3
7  30  3
8  31  3

$$$$