71068797
  -OEChem-05102418582D

 37 37  0     1  0  0  0  0  0999 V2000
    2.0000   -2.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.8016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    2.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    2.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  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
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71068797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
184

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-ethyl-1,2-dimethyl-butyl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-ethyl-3-methylpentan-2-yl)phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-ethyl-3-methylpentan-2-yl)phenol

> <PUBCHEM_IUPAC_NAME>
3-(3-ethyl-3-methylpentan-2-yl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-ethyl-3-methyl-pentan-2-yl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-ethyl-1,2-dimethyl-butyl)phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O/c1-5-14(4,6-2)11(3)12-8-7-9-13(15)10-12/h7-11,15H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
IEEABYVVMLLQDA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
206.167065321

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
206.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(CC)C(C)C1=CC(=CC=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(CC)C(C)C1=CC(=CC=C1)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.167065321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
3  8  3
7  11  8
7  12  8

$$$$