6504440
 OpenBabel05082101102D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.5369    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  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 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6504440

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADACggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(4E)-4-(4-methyl-1-cyclohex-3-enylidene)pentanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal

>  <PUBCHEM_IUPAC_NAME>
(4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-4-(4-methylcyclohex-3-en-1-ylidene)valeraldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5,9H,3-4,6-8H2,1-2H3/b12-11-

>  <PUBCHEM_IUPAC_INCHIKEY>
DIXPNXMCGXWBQL-QXMHVHEDSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
178.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.27

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC/C(=C(\C)/CCC=O)/CC1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

$$$$
