6832
  -OEChem-05231311112D

 48 51  0     1  0  0  0  0  0999 V2000
    5.4641   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010    1.9595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376    0.9768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7788    0.0109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8696    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6108   -0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2576    1.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588   -0.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987   -1.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2021   -0.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4609    0.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0817    0.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324    0.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    0.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060   -1.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044   -1.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -0.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3380    3.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    3.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  1  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAABgAAAAABQAAAHgAAAAAADDzhmAYyAIMABACAAiBCAAACAAAgAAAIiAAICIgIJiKAsRiGMAAmwAGIqAeQwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,5R)-3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane

> <PUBCHEM_IUPAC_NAME>
(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,5R)-3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GIJXKZJWITVLHI-RTBURBONSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
307.193614

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25NO

> <PUBCHEM_MOLECULAR_WEIGHT>
307.4293

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@@H]2CC[C@@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.193614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  15  8
12  17  8
13  14  8
13  16  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  22  8
21  23  8
3  24  5
4  25  5

$$$$