5312495
  -OEChem-04282423162D

 50 49  0     0  0  0  0  0  0999 V2000
    2.5369   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4058   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0073   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1753   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4153   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 50  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  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  2  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312495

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,9Z,12Z)-octadeca-5,9,12-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,9Z,12Z)-octadeca-5,9,12-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,9<I>Z</I>,12<I>Z</I>)-octadeca-5,9,12-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,9Z,12Z)-octadeca-5,9,12-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,9Z,12Z)-octadeca-5,9,12-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,9Z,12Z)-octadeca-5,9,12-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-

> <PUBCHEM_IUPAC_INCHIKEY>
HXQHFNIKBKZGRP-URPRIDOGSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
278.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.224580195

> <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>
3

> <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

$$$$
