6421261
  -OEChem-04292400192D

 55 54  0     0  0  0  0  0  0999 V2000
    2.8660   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6421261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
412

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>,17<I>Z</I>)-icosa-5,8,11,14,17-pentaenoate

> <PUBCHEM_IUPAC_NAME>
methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-

> <PUBCHEM_IUPAC_INCHIKEY>
QWDCYFDDFPWISL-JEBPEJKESA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
316.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.240230259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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

$$$$
