338733
  -OEChem-04252423392D

 40 40  0     0  0  0  0  0  0999 V2000
    2.8660   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  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
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
338733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
157

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(7-methyloctyl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(7-methyloctyl)phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(7-methyloctyl)phenol

> <PUBCHEM_IUPAC_NAME>
4-(7-methyloctyl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(7-methyloctyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(7-methyloctyl)phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JSFITYFUKSFPBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.6

> <PUBCHEM_EXACT_MASS>
220.182715385

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCCC1=CC=C(C=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCCC1=CC=C(C=C1)O

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$