70979717
  -OEChem-04262411312D

 73 73  0     0  0  0  0  0  0999 V2000
   10.3312    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753    5.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    6.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    7.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    7.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192    8.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  2  0  0  0  0
  3 31  1  0  0  0  0
  3 73  1  0  0  0  0
  4 31  2  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 11  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 12  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 13  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 16  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 15  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 17  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 18  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 19  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 20  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  2  3  0  0  0
 18 56  1  0  0  0  0
 19 21  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 22  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 23  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 28  2  0  0  0  0
 25 31  1  0  0  0  0
 26 29  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  2  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70979717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyCIAABgCIAqDSCAACCAAkIAAIiAEACMgIJjKAFRCCcQAkwAEImYeLyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(10-ethoxyoctadec-9-enoyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(10-ethoxy-1-oxooctadec-9-enyl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(10-ethoxyoctadec-9-enoyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(10-ethoxyoctadec-9-enoyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(10-ethoxyoctadec-9-enoyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(10-ethoxyoctadec-9-enoyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O4/c1-3-5-6-7-10-13-18-23(31-4-2)19-14-11-8-9-12-15-22-26(28)24-20-16-17-21-25(24)27(29)30/h16-17,19-21H,3-15,18,22H2,1-2H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SLLNIXLTIGAGOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
430.30830982

> <PUBCHEM_MOLECULAR_FORMULA>
C27H42O4

> <PUBCHEM_MOLECULAR_WEIGHT>
430.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(=CCCCCCCCC(=O)C1=CC=CC=C1C(=O)O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(=CCCCCCCCC(=O)C1=CC=CC=C1C(=O)O)OCC

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.30830982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  1
23  25  8
23  26  8
25  28  8
26  29  8
28  30  8
29  30  8

$$$$