NMPC 1259-methyl-11,14-icosadienoate (17164)
 OpenBabel01112406143D

 61 60  0  0  0  0  0  0  0  0999 V2000
    0.9975    0.1436   -0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -1.9147   -1.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    1.0799    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    0.6972    2.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    1.0531    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    1.6348    3.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -0.3363    1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    3.0816    3.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -1.3666    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457    3.2288    3.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -0.9787   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270    2.6721    4.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5034    6.9383    9.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0301    7.0736    9.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441    5.5424    9.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -0.9839   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017    3.4221    5.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6387    6.6490   10.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2600    2.9123    6.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4742    4.5102    8.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057    3.8066    7.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1505    7.4880   11.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    0.0879   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    2.0808    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062    0.4055    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    0.6697    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -0.3270    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    1.7532    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    1.4418    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    1.2290    4.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    1.6368    3.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -0.7268    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -0.2424    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    3.6667    4.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    3.5318    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -1.5502    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -2.3190    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6838    4.2918    3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204    2.7227    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -0.0107   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -1.7117   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9875    1.6130    4.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0306    7.6618   10.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998    7.2316    8.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2985    8.1183    9.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5015    6.4890    8.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1812    5.2450   10.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8495    5.5908    9.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7289    6.7434   10.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4355    5.5908   10.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9572    4.4808    5.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3558    2.8924    6.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9102    1.8888    6.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5526    4.3719    8.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240    3.9272    7.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3747    8.5471   11.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6469    7.1717   12.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0722    7.3818   12.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.8087    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.9015   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.3654   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  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  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 16  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  2  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 20  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  2  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
17164

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
305

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl icosa-11,14-dienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosa-11,14-dienoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl icosa-11,14-dienoate

>  <PUBCHEM_IUPAC_NAME>
methyl icosa-11,14-dienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl icosa-11,14-dienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
eicosa-11,14-dienoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GWJCFAOQCNNFAM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8

>  <PUBCHEM_EXACT_MASS>
322.287180451

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H38O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
322.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC=CCC=CCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.287180451

>  <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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
12  17  1
20  21  1

$$$$
