6441454
  -OEChem-05302104282D

 58 57  0     0  0  0  0  0  0999 V2000
    4.5981    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 58  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  2  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  2  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  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
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  2  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 24  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 23  2  0  0  0  0
 22 57  1  0  0  0  0
 23 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6441454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,7<I>Z</I>,10<I>Z</I>,13<I>Z</I>,16<I>Z</I>)-docosa-4,7,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-,19-18-

> <PUBCHEM_IUPAC_INCHIKEY>
AVKOENOBFIYBSA-WMPRHZDHSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
330.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.255880323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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

$$$$
