53871593
  -OEChem-04252408372D

 54 53  0     1  0  0  0  0  0999 V2000
    8.9282   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  7  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  2  3  0  0  0
 10 34  1  0  0  0  0
 11 15  2  3  0  0  0
 11 35  1  0  0  0  0
 12 17  2  3  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  3  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  3  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53871593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIBBIAAQAAUAAEwAAIgAKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(12S)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(12S)-12-hydroperoxyeicosa-5,8,10,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(12<I>S</I>)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(12S)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12S)-12-(dioxidanyl)icosa-5,8,10,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12S)-12-hydroperoxyeicosa-5,8,10,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HDMYXONNVAOHFR-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=CCC=CC[C@@H](C=CC=CCC=CCCCC(=O)O)OO

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
5

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
10  14  1
11  15  1
12  17  1
18  20  1
21  22  1

$$$$