20590
 OpenBabel05082101102D

 27 27  0  0  1  0  0  0  0  0999 V2000
    2.5352    1.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.2229    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0032   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -1.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -1.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926    0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    1.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170    1.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   -0.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    0.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.9978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20590

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
211

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2,2,3-trimethyl-1-cyclopent-3-enyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-7-5-6-9(8(2)11)10(7,3)4/h5,9H,6H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YXGUBJPWGFKWQA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(C1(C)C)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(C1(C)C)C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  9  3

$$$$
