5369997
 OpenBabel05082101102D

 37 37  0  0  0  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
    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  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
    4.7320   -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
    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
    3.8660    0.0000    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    0.5000    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    2.0000    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
    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
    4.9441   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.3923    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
    3.6540    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.1077    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
    5.2690    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.4631    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  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  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 12  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
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5369997

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
305

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAEgAAAIAAQAAAAAAgAAIAYMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)-2-butenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal

>  <PUBCHEM_IUPAC_NAME>
(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3/b11-7+

>  <PUBCHEM_IUPAC_INCHIKEY>
FJCQUJKUMKZEMH-YRNVUSSQSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
206.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)CC=C(C)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)C/C=C(\C)/C=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
