16204527
 OpenBabel05082101102D

 54 54  0  0  1  0  0  0  0  0999 V2000
    3.1350    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.2400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    3.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    9.7400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    8.2400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    3.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   10.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    9.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    9.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   10.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    9.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    8.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    7.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   11.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    7.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    8.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16204527

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
363

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4,6-trimethyl-1-cyclohex-3-enecarboxaldehyde;3,5,6-trimethyl-1-cyclohex-3-enecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C10H16O/c1-7-4-8(2)9(3)10(5-7)6-11;1-7-4-8(2)10(6-11)9(3)5-7/h2*4,6,8-10H,5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AEXLFXYEFLKADK-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
304.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
304.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=CC(C1C=O)C)C.CC1C=C(CC(C1C)C=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(=CC(C1C=O)C)C.CC1C=C(CC(C1C)C=O)C

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  15  3
4  16  3
5  19  3
6  20  3
7  17  3
8  18  3

$$$$
