19792960
 OpenBabel05082101102D

 29 30  0  0  1  0  0  0  0  0999 V2000
    2.8192    0.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   -0.2868    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6990    0.6791    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8391   -0.7957    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9624    1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    0.0608    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0675   -0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -0.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    0.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406   -1.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    2.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    1.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -0.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666    0.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -1.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -1.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565   -1.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468   -2.2723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391   -2.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9591   -1.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391   -1.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -0.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19792960

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
144

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADRSggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwPAOgAAAAAAAAABAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-5-methoxy-norbornane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-5-methoxybicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-5-methoxybicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_NAME>
2-ethyl-5-methoxybicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-5-methoxy-bicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-5-methoxy-norbornane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-3-7-4-9-5-8(7)6-10(9)11-2/h7-10H,3-6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UNUPWPQAAUTOII-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CC2CC1CC2OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1CC2CC1CC2OC

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
7  1  3
2  5  3
3  5  3
4  9  3

$$$$
