71069120
  -OEChem-04272400272D

 40 40  0     0  0  0  0  0  0999 V2000
    8.0622   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    2.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -0.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  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 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  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>
71069120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
192

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-butyl-2-(2,2-dimethylpropyl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-butyl-2-(2,2-dimethylpropyl)phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-butyl-2-(2,2-dimethylpropyl)phenol

> <PUBCHEM_IUPAC_NAME>
3-butyl-2-(2,2-dimethylpropyl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-butyl-2-(2,2-dimethylpropyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-butyl-2-neopentyl-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-5-6-8-12-9-7-10-14(16)13(12)11-15(2,3)4/h7,9-10,16H,5-6,8,11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CFLNVIMYKJPEBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
220.182715385

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C(C(=CC=C1)O)CC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C(C(=CC=C1)O)CC(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>
11  14  8
12  15  8
14  15  8
4  11  8
4  8  8
8  12  8

$$$$