5352371
 OpenBabel05082101102D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352371

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (Z)-dec-4-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-decenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>Z</I>)-dec-4-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (Z)-dec-4-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z)-dec-4-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-dec-4-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-8H,3-6,9-10H2,1-2H3/b8-7-

>  <PUBCHEM_IUPAC_INCHIKEY>
CRHITZQXHNFRAZ-FPLPWBNLSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
184.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\CCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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

$$$$
