6435841
 OpenBabel05082101102D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.6723   -3.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -1.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -0.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -2.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -2.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    0.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    2.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    3.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 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 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435841

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
233

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAQMIiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-[(E)-pent-2-enyl]cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-[(E)-pent-2-enyl]-1-cyclopent-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-[(<I>E</I>)-pent-2-enyl]cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
2-methyl-3-[(E)-pent-2-enyl]cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-[(E)-pent-2-enyl]cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-3-[(E)-pent-2-enyl]cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
GVONPEQEUQYVNH-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
164.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.24

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C/CC1=C(C(=O)CC1)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
