7311
  -OEChem-11232504282D

 37 37  0     0  0  0  0  0  0999 V2000
    2.5369    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -2.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -1.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -2.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -1.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -0.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1230    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  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7311

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
206

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-ditert-butylphenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-ditert-butylphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-di<I>tert</I>-butylphenol

> <PUBCHEM_IUPAC_NAME>
2,4-ditert-butylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-ditert-butylphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-ditert-butylphenol

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

> <PUBCHEM_IUPAC_INCHIKEY>
ICKWICRCANNIBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
206.167065321

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
206.32

> <PUBCHEM_SMILES>
CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C

> <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>
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>
13  15  8
14  15  8
4  13  8
4  6  8
5  14  8
5  6  8

$$$$
