31404
  -OEChem-05042416152D

 40 40  0     0  0  0  0  0  0999 V2000
    2.8660    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 40  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
207

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAECIgIJiKCERKAcAAkwBEImAeAwOAPoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-ditert-butyl-4-methyl-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-ditert-butyl-4-methylphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-di<I>tert</I>-butyl-4-methylphenol

> <PUBCHEM_IUPAC_NAME>
2,6-ditert-butyl-4-methylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-ditert-butyl-4-methyl-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-ditert-butyl-4-methyl-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
220.182715385

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4  6  8
4  7  8
5  6  8
5  8  8
7  15  8
8  15  8

$$$$