69069908
  -OEChem-04262402002D

 29 29  0     0  0  0  0  0  0999 V2000
    3.7320    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    0.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  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
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69069908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESAmAAyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAeA4CwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-tert-butoxy-2-methyl-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-[(2-methylpropan-2-yl)oxy]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-[(2-methylpropan-2-yl)oxy]phenol

> <PUBCHEM_IUPAC_NAME>
2-methyl-3-[(2-methylpropan-2-yl)oxy]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-[(2-methylpropan-2-yl)oxy]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-tert-butoxy-2-methyl-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O2/c1-8-9(12)6-5-7-10(8)13-11(2,3)4/h5-7,12H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BRYWIGMHOIJNGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
180.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
180.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC=C1OC(C)(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC=C1OC(C)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  13  8
12  13  8
7  8  8
7  9  8
8  10  8
9  12  8

$$$$