6937
 OpenBabel05082101102D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  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  2  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  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
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6937

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
146

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPwAABAAAIAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butyl-5-methyl-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-5-methylphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butyl-5-methylphenol

>  <PUBCHEM_IUPAC_NAME>
2-tert-butyl-5-methylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butyl-5-methyl-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butyl-5-methyl-phenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XOUQAVYLRNOXDO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
164.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C(C)(C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C(C)(C)C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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  11  8
3  7  8
3  8  8
7  9  8
8  11  8
9  10  8

$$$$
