103381
 OpenBabel05082101102D

 39 39  0  0  1  0  0  0  0  0999 V2000
    5.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103381

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
250

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2,6,6-trimethylcyclohex-2-en-1-yl)pentanal

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2,6,6-trimethyl-1-cyclohex-2-enyl)pentanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2,6,6-trimethylcyclohex-2-en-1-yl)pentanal

>  <PUBCHEM_IUPAC_NAME>
4-(2,6,6-trimethylcyclohex-2-en-1-yl)pentanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2,6,6-trimethylcyclohex-2-en-1-yl)pentanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2,6,6-trimethylcyclohex-2-en-1-yl)valeraldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O/c1-11-7-5-9-14(3,4)13(11)12(2)8-6-10-15/h7,10,12-13H,5-6,8-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ACVNYUMGXUDACR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
208.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC(C1C(C)CCC=O)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCCC(C1C(C)CCC=O)(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
3  6  3
4  12  3

$$$$
