6436624
  -OEChem-04292400192D

 54 53  0     0  0  0  0  0  0999 V2000
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6477    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3364    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3004    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6804    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (Z)-hexadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-hexadecenoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (<I>Z</I>)-hexadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
ethyl (Z)-hexadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (Z)-hexadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hexadec-9-enoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3/b10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
JELGPLUONQGOHF-KTKRTIGZSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
282.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
282.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCC(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC/C=C\CCCCCCCC(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.255880323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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

$$$$
