NMPC 518-9,12-Octadecadienoic acid ethyl ester (5365672)
 OpenBabel01112401533D

 58 57  0  0  0  0  0  0  0  0999 V2000
    1.1077   -0.3220    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.8438    2.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -0.4008   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -0.4474   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.9585   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723    0.4894   -2.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    1.3280    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    0.2837   -4.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.3228    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2153   -1.9357   -7.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8571   -2.2674   -9.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -1.1069   -4.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7416   -2.9551   -6.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3311   -3.6362   -9.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    0.3130    1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083   -1.3793   -5.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774   -2.7635   -5.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476   -3.0907   -6.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771   -2.7872   -5.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8438   -3.7846   -9.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -0.1910    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.4811   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -0.6565   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.1925   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -1.4797   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -0.2051   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    1.7493   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    0.9705   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609    0.3487   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    1.5324   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.4590    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    2.3071    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    1.0256   -4.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    0.4754   -4.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.6932    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    0.6128    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3019   -1.8200   -7.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7892   -0.9519   -7.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2797   -1.4880  -10.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702   -2.2053   -9.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -1.9295   -3.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1928   -3.9359   -7.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1007   -2.6296   -5.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9766   -3.7778  -10.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8766   -4.4375   -9.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -0.5643   -6.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043   -3.0383   -6.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880   -3.5011   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7746   -3.4134   -7.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364   -2.4700   -4.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3168   -3.0136  -10.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1304   -4.7623  -10.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2452   -3.7105   -8.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    0.8257    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -0.9099    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.2414   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.4277   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -1.4734   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  2  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5365672

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
292

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (9E,12E)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(9E,12E)-octadeca-9,12-dienoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (9<I>E</I>,12<I>E</I>)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_NAME>
ethyl (9E,12E)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (9E,12E)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9E,12E)-octadeca-9,12-dienoic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+

>  <PUBCHEM_IUPAC_INCHIKEY>
FMMOOAYVCKXGMF-MVKOLZDDSA-N

>  <PUBCHEM_XLOGP3_AA>
7.3

>  <PUBCHEM_EXACT_MASS>
308.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
308.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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

$$$$
