5024764
  -OEChem-05082400382D

 53 53  0     0  0  0  0  0  0999 V2000
    2.8660    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 52  1  0  0  0  0
  2 13  1  0  0  0  0
  2 53  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5024764

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSgmAIyBoAAAgCAAiBCAAACAAAgIAAAiAAECIgINiKCERKAcAAkwBEImAeAwOAPoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethyl-propyl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-di<I>tert</I>-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol

> <PUBCHEM_IUPAC_NAME>
2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-ditert-butyl-4-(2,2-dimethyl-3-oxidanyl-propyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethyl-propyl)phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H32O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,20-21H,11-12H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
XLWJPQQFJNGUPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
292.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)CO

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.240230259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
7  10  8
7  11  8
8  10  8
8  12  8
9  11  8
9  12  8

$$$$