528699
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.6723   -1.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479    1.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    1.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    0.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    1.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    2.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    2.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    2.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    1.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -1.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -1.7968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -0.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -1.8616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528699

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
211

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgSAgAACAAAAAgCIAoBQAAIAAAAgIAAACAFAAEgAABIAAAAAQAAEgAAIAQOIQAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-3,5,5-trimethyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3,5,5-trimethyl-1-cyclopent-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-3,5,5-trimethylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-3,5,5-trimethylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,5-trimethyl-2-oxidanyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3,5,5-trimethyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h9H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JLMOFSIIXFOYRP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
140.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.18

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

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

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
