3689
  -OEChem-04262410492D

 51 53  0     1  0  0  0  0  0999 V2000
    2.5369   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -0.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 41  1  0  0  0  0
  2 24  1  0  0  0  0
  2 51  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
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADTzhmAYyBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgKNiKCkROEcAAkwBGYmAeQ4OQOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(4-benzyl-1-piperidyl)-1-hydroxy-propyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-hydroxy-2-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol

> <PUBCHEM_IUPAC_NAME>
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-oxidanyl-2-[4-(phenylmethyl)piperidin-1-yl]propyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(4-benzylpiperidino)-1-hydroxy-propyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UYNVMODNBIQBMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
325.204179104

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.204179104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  37  3
13  15  8
13  16  8
14  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  23  8
21  24  8
22  24  8
9  34  3

$$$$