11770338
  -OEChem-04232402442D

 37 37  0     1  0  0  0  0  0999 V2000
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  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 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11770338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCIAqBSAAACAAAgIAAIiAEGCMgIJjKCERKAcAAkwBEImQeIzPDOwAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S)-6-(2-hydroxy-4-methyl-phenyl)-2-methyl-hept-2-en-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S)-6-(2-hydroxy-4-methylphenyl)-2-methyl-2-hepten-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>)-6-(2-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one

> <PUBCHEM_IUPAC_NAME>
(6S)-6-(2-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S)-2-methyl-6-(4-methyl-2-oxidanyl-phenyl)hept-2-en-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S)-6-(2-hydroxy-4-methyl-phenyl)-2-methyl-hept-2-en-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-8,12,17H,9H2,1-4H3/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WYIJOOQDLOBLCP-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
232.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
232.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C(C)CC(=O)C=C(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)[C@@H](C)CC(=O)C=C(C)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
3  6  5
5  7  8
5  8  8
7  11  8
8  12  8

$$$$
