6436993
 OpenBabel05082101102D

 42 42  0  0  1  0  0  0  0  0999 V2000
    5.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7500    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
    2.5000   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  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 17  1  0  0  0  0
  3 18  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 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  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  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436993

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
284

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADhSggAICAAAABACAAiBCAAAAAAAgAAAICAAAAAgIBAIAIQACEAAAgAAIoAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-3-ethoxybut-1-enyl]-1,3,3-trimethyl-cyclohexene

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-3-ethoxybut-1-enyl]-1,3,3-trimethylcyclohexene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-3-ethoxybut-1-enyl]-1,3,3-trimethylcyclohexene

>  <PUBCHEM_IUPAC_NAME>
2-[(E)-3-ethoxybut-1-enyl]-1,3,3-trimethylcyclohexene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-3-ethoxybut-1-enyl]-1,3,3-trimethyl-cyclohexene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-3-ethoxybut-1-enyl]-1,3,3-trimethyl-cyclohexene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-6-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h9-10,13H,6-8,11H2,1-5H3/b10-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
BLSRPKXPUSFJDP-MDZDMXLPSA-N

>  <PUBCHEM_XLOGP3>
3.8

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(C)C=CC1=C(CCCC1(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(C)/C=C/C1=C(CCCC1(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
13  14  3

$$$$
