158410
 OpenBabel05082101102D

 47 47  0  0  1  0  0  0  0  0999 V2000
    6.2353    1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.3184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5032   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -1.7060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -0.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -0.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -3.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -3.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -3.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -3.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458    0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062    0.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    1.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -1.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -1.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062   -0.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   -2.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -1.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -1.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -2.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -3.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -3.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -0.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -0.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892    3.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    2.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773    2.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6573    3.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
158410

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
388

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABACIAgDSCAAAAAAgAAAACAEAAAgAAAIAAQACAAAEgAAIAAOAwPAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(5-isopropenyl-2-methyl-cyclopenten-1-yl)-2,2-dimethyl-propyl] propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [2,2-dimethyl-3-[2-methyl-5-(1-methylethenyl)-1-cyclopentenyl]propyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] propanoate

>  <PUBCHEM_IUPAC_NAME>
[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-yl-cyclopenten-1-yl)propyl] propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [3-(5-isopropenyl-2-methyl-cyclopenten-1-yl)-2,2-dimethyl-propyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O2/c1-7-16(18)19-11-17(5,6)10-15-13(4)8-9-14(15)12(2)3/h14H,2,7-11H2,1,3-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RWSDULKUTPNPMB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
264.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
264.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OCC(C)(C)CC1=C(CCC1C(=C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OCC(C)(C)CC1=C(CCC1C(=C)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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  11  3

$$$$
