44152604
 OpenBabel05082101102D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.3660    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    1.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    2.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  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>
44152604

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
169

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABAAAQACAAAEQAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-hex-3-enyl] cyclopropanecarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclopropanecarboxylic acid [(Z)-hex-3-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-hex-3-enyl] cyclopropanecarboxylate

>  <PUBCHEM_IUPAC_NAME>
[(Z)-hex-3-enyl] cyclopropanecarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-hex-3-enyl] cyclopropanecarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopropanecarboxylic acid [(Z)-hex-3-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O2/c1-2-3-4-5-8-12-10(11)9-6-7-9/h3-4,9H,2,5-8H2,1H3/b4-3-

>  <PUBCHEM_IUPAC_INCHIKEY>
AQALQDMWXUIMHX-ARJAWSKDSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
168.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCOC(=O)C1CC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\CCOC(=O)C1CC1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.11503

>  <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

$$$$
