6604887
  -OEChem-04182421212D

 54 56  0     1  0  0  0  0  0999 V2000
    2.0000   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 46  1  0  0  0  0
  2 25  1  0  0  0  0
  2 54  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
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 13 17  1  0  0  0  0
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 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 17 21  2  0  0  0  0
 17 45  1  0  0  0  0
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 19 24  2  0  0  0  0
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 20 22  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADRThmAYyBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgINiKCkRKEcAAmwBGImAeQ4OQOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1R,2S)-3-(4-benzyl-1-piperidyl)-1-hydroxy-2-methyl-propyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1R,2S)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>R</I>,2<I>S</I>)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol

> <PUBCHEM_IUPAC_NAME>
4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1R,2S)-2-methyl-1-oxidanyl-3-[4-(phenylmethyl)piperidin-1-yl]propyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1R,2S)-3-(4-benzylpiperidino)-1-hydroxy-2-methyl-propyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVZSEUPGUDIELE-HTAPYJJXSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
339.219829168

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
339.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.219829168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  1  6
11  14  6
13  16  8
13  17  8
15  18  8
15  19  8
16  20  8
17  21  8
18  23  8
19  24  8
20  22  8
21  22  8
23  25  8
24  25  8

$$$$