57391716
  -OEChem-04232404092D

 52 55  0     1  0  0  0  0  0999 V2000
    5.3741   -2.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -3.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    0.4344    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0501   -0.3338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3089    0.6321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5723    1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -1.1285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8290   -1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -2.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8271    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191    3.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177    3.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    1.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    1.7067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881   -1.3806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -1.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -1.6586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    0.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -1.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366   -1.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    1.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    1.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -2.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    0.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545    0.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -3.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -3.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1085    1.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    2.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -3.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9908    2.8133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6376    4.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    4.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 40  1  0  0  0  0
  2 17  1  0  0  0  0
  2 49  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 26  1  6  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  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
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57391716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAWAAABQAAAHgAACAAADjzhmAYwBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgKNiKCkROEcAAkwBGYmAew4PQPgAABAAAAAAAAAAKAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO2/c24-20-10-4-8-18(14-20)22-12-5-9-19(15-22)23(16-21(22)25)13-11-17-6-2-1-3-7-17/h1-4,6-8,10,14,19,21,24-25H,5,9,11-13,15-16H2/t19-,21+,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RYGOAYGVHBVXQE-KSEOMHKRSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
337.204179104

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
337.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CC(C1)(C(CN2CCC3=CC=CC=C3)O)C4=CC(=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]2C[C@@](C1)([C@@H](CN2CCC3=CC=CC=C3)O)C4=CC(=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.204179104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  17  8
15  18  8
17  20  8
18  20  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  12  5
5  26  6

$$$$