5572
  -OEChem-05112418502D

 53 55  0     1  0  0  0  0  0999 V2000
    2.3100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4440   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 42  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  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 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABAAAAHgAACAAADUTBmAQwAIMAAgCAAiBCAAACAAAgAAAIiAAICIgIJiKAkRCEcAAmwAGImAeQwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-cyclohexyl-1-phenyl-3-(1-piperidyl)propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-cyclohexyl-1-phenyl-3-(1-piperidinyl)-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol

> <PUBCHEM_IUPAC_NAME>
1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclohexyl-1-phenyl-3-piperidin-1-yl-propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-cyclohexyl-1-phenyl-3-piperidino-propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
HWHLPVGTWGOCJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
301.240564612

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31NO

> <PUBCHEM_MOLECULAR_WEIGHT>
301.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
23.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.240564612

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4  1  3
12  18  8
12  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$