57396943
  -OEChem-05132403262D

 39 41  0     1  0  0  0  0  0999 V2000
    5.3741   -1.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -2.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    1.5216    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0501    0.7534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3089    1.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5723    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -0.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8290   -0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    2.5403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    3.2343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    2.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881   -0.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -0.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -0.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    1.4920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -0.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    0.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    2.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    2.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -0.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -0.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -2.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -2.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -2.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 34  1  0  0  0  0
  2 16  1  0  0  0  0
  2 39  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57396943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAWAAABAAAAHgAACAAADjzhmAYyBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgKNiKCkRKEcAAkwBGYmAew4PQPgAABAAAAAAAAAAKAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,5R)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,5R)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-4-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>,5<I>R</I>)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-4-ol

> <PUBCHEM_IUPAC_NAME>
(1S,4S,5R)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,5R)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,5R)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21NO2/c1-16-10-14(18)15(7-3-5-12(16)9-15)11-4-2-6-13(17)8-11/h2,4,6,8,12,14,17-18H,3,5,7,9-10H2,1H3/t12-,14+,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JUULCRSXGVEZAD-NWANDNLSSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
247.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
247.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(C2(CCCC1C2)C3=CC(=CC=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C[C@H]([C@@]2(CCC[C@H]1C2)C3=CC(=CC=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
7  1  5
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
4  12  5
5  19  6

$$$$