91604
  -OEChem-04262415082D

 37 37  0     1  0  0  0  0  0999 V2000
    2.0000   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -4.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -3.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -2.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
241

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADUSggAICAAAAAgCIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAQAAEgAAIAAOIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-hydroxy-4-methyl-pentyl)cyclohex-3-ene-1-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-hydroxy-4-methylpentyl)-1-cyclohex-3-enecarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-methyl-4-oxidanyl-pentyl)cyclohex-3-ene-1-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-hydroxy-4-methyl-pentyl)cyclohex-3-ene-1-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ORMHZBNNECIKOH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
210.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
210.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CCCC1=CCC(CC1)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CCCC1=CCC(CC1)C=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4  15  3

$$$$