5656
  -OEChem-05032421032D

 47 48  0     1  0  0  0  0  0999 V2000
    2.6200    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.1340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2540   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -1.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -1.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -2.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -2.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -3.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -3.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    1.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    0.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400    1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6569    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgAACAAADUTBmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOCIgMJiKEsRuEcCAmwBEIqAeQwPAOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-1-cyclohexanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

> <PUBCHEM_IUPAC_NAME>
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PNVNVHUZROJLTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
277.204179104

> <PUBCHEM_MOLECULAR_FORMULA>
C17H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
277.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.204179104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12  13  8
12  14  8
13  17  8
14  18  8
17  19  8
18  19  8
5  11  3

$$$$