71178176
  -OEChem-04262405082D

 40 40  0     1  0  0  0  0  0999 V2000
    2.8660   -1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    0.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71178176

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
202

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1-tert-butyl-3-methyl-butyl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,2,5-trimethylhexan-3-yl)phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,2,5-trimethylhexan-3-yl)phenol

> <PUBCHEM_IUPAC_NAME>
3-(2,2,5-trimethylhexan-3-yl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2,2,5-trimethylhexan-3-yl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1-tert-butyl-3-methyl-butyl)phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-11(2)9-14(15(3,4)5)12-7-6-8-13(16)10-12/h6-8,10-11,14,16H,9H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
YITURVHOLRVOCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
220.182715385

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C1=CC(=CC=C1)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>
1

> <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>
12  14  8
13  15  8
14  16  8
15  16  8
2  4  3
6  12  8
6  13  8

$$$$