62095
 OpenBabel05082101102D

 27 27  0  0  1  0  0  0  0  0999 V2000
    5.3692    1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.0194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3122   -0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6942   -0.5684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0032   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    0.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -1.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -1.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -2.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -1.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -1.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -2.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   -0.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    0.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    1.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    0.9104    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  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  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 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 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>
62095

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
172

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACIAghSgAAAAAAgAAAAAAEAAAgAABIAAQAAAAAAgAAAAAEIiMCOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,5R)-2-isopropenyl-5-methyl-cyclopentanecarbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,5S)-2-methyl-5-(1-methylethenyl)-1-cyclopentanecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,5<I>S</I>)-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
(1R,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,5S)-2-methyl-5-prop-1-en-2-yl-cyclopentane-1-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,5R)-2-isopropenyl-5-methyl-cyclopentanecarbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,8-10H,1,4-5H2,2-3H3/t8-,9-,10-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
JCDLXWAYWSJVTP-OPRDCNLKSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C1C=O)C(=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H]([C@@H]1C=O)C(=C)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>
3

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
2  9  6
3  7  6
4  8  6

$$$$
