130829
  -OEChem-04272400522D

 41 42  0     1  0  0  0  0  0999 V2000
    4.9641    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.2990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 30  1  0  0  0  0
  2 16  1  0  0  0  0
  2 41  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  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 19  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgAACAAADUTBmAQyBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgIJiKCkRKEcAAmwBEImAfQwPAOgAABAAAAAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[(dimethylamino)methyl]-1-hydroxy-cyclohexyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol

> <PUBCHEM_IUPAC_NAME>
3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[(dimethylamino)methyl]-1-oxidanyl-cyclohexyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[(dimethylamino)methyl]-1-hydroxy-cyclohexyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UWJUQVWARXYRCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
249.172878976

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
249.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1CCCCC1(C2=CC(=CC=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC1CCCCC1(C2=CC(=CC=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.172878976

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  3
11  12  8
11  13  8
12  16  8
13  17  8
16  18  8
17  18  8
4  10  3

$$$$