NMPC 462-6,9,12- octadecatrienoic acid phenyl methylester 6 (5368209)
  -OEChem-11112300522D

 63 63  0     0  0  0  0  0  0999 V2000
    6.3301   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    3.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 12  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 14  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 15  2  0  0  0  0
 11 44  1  0  0  0  0
 12 16  2  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  2  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 24 26  2  0  0  0  0
 24 60  1  0  0  0  0
 25 27  2  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5368209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAEACIgIJjKAMRiCMAAkwAEIqAeIyCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl (6<I>Z</I>,9<I>Z</I>,12<I>Z</I>)-octadeca-6,9,12-trienoate

> <PUBCHEM_IUPAC_NAME>
benzyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h6-7,9-10,12-13,16-18,20-21H,2-5,8,11,14-15,19,22-23H2,1H3/b7-6-,10-9-,13-12-

> <PUBCHEM_IUPAC_INCHIKEY>
JKAJWKJEMDNKAH-QNEBEIHSSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
368.271530387

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
368.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCCCCC(=O)OCC1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.271530387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$
