197183
  -OEChem-05132406272D

 41 41  0     0  0  0  0  0  0999 V2000
    6.0010   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  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
M  END
> <PUBCHEM_COMPOUND_CID>
197183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOQAABCAAIAACAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hexyl-5-propyl-benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-hexyl-5-propylbenzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hexyl-5-propylbenzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
2-hexyl-5-propylbenzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hexyl-5-propyl-benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hexyl-5-propyl-resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O2/c1-3-5-6-7-9-13-14(16)10-12(8-4-2)11-15(13)17/h10-11,16-17H,3-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VERGPVBZPMTZDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
236.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
236.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1=C(C=C(C=C1O)CCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1=C(C=C(C=C1O)CCC)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
7  10  8
7  11  8
9  13  8
9  14  8

$$$$