219101
  -OEChem-04242420242D

 49 51  0     1  0  0  0  0  0999 V2000
    3.7690    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7690    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    5.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    5.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -1.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    3.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    4.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    2.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    5.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    4.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    5.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 38  1  0  0  0  0
 12  2  1  6  0  0  0
  2 41  1  0  0  0  0
  3 24  1  0  0  0  0
  3 49  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 10 33  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
219101

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADHzhmAYyBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgKNiKCkROEcAAmwBGYmAeQ4OQOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(1S,2S)-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4-phenyl-piperidin-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenyl-4-piperidinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1<I>S</I>,2<I>S</I>)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol

> <PUBCHEM_IUPAC_NAME>
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(1S,2S)-1-(4-hydroxyphenyl)-1-oxidanyl-propan-2-yl]-4-phenyl-piperidin-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(1S,2S)-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4-phenyl-piperidin-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QEMSVZNTSXPFJA-HNAYVOBHSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
327.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@H](C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
63.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.18344366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  13  5
11  15  8
11  16  8
14  19  8
14  20  8
15  17  8
16  18  8
17  21  8
18  21  8
19  22  8
12  2  6
20  23  8
22  24  8
23  24  8

$$$$