520440
 OpenBabel05082101102D

 27 27  0  0  1  0  0  0  0  0999 V2000
    3.7320    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520440

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiECOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methylcyclohex-3-en-1-yl)propanal

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methyl-1-cyclohex-3-enyl)propanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylcyclohex-3-en-1-yl)propanal

>  <PUBCHEM_IUPAC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methylcyclohex-3-en-1-yl)propionaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UMEJBWOWZDRULR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2  3  3
5  9  3

$$$$
