21627504
  -OEChem-04202401492D

 54 53  0     0  0  0  0  0  0999 V2000
    2.5369   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172    0.4400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.5772    0.4400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -0.5600    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -0.5600    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.8172    1.4400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.5772    1.4400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -1.5600    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -1.5600    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.8172    2.4400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.5772    2.4400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -2.5600    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -2.5600    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172    3.4400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.5772    3.4400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.0600    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.8172    4.4400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.5772    4.4400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  ISO  8  21   2  22   2  23   2  24   2  25   2  26   2  27   2  28   2
M  ISO  8  29   2  30   2  35   2  36   2  43   2  44   2  49   2  50   2
M  ISO  1  51   2
M  END
> <PUBCHEM_COMPOUND_CID>
21627504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecadeuteriooctadec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecadeuterio-9-octadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecadeuteriooctadec-9-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecadeuteriooctadec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecadeuteriooctadec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecadeuteriooctadec-9-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2

> <PUBCHEM_IUPAC_INCHIKEY>
ZQPPMHVWECSIRJ-DUGYPAGXSA-N

> <PUBCHEM_XLOGP3>
6.5

> <PUBCHEM_EXACT_MASS>
299.362585004

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
299.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\CCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.362585004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
17

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$