134688154
  -OEChem-04282423242D

 59 58  0     0  0  0  0  0  0999 V2000
   20.7235   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.2500    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
   17.2594   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    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
   16.3933    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1753   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4153   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6394   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8794   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8995   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1264    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2795    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 29  1  0  0  0  0
  2 28  1  0  0  0  0
  2 59  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  2  0  0  0  0
  5  7  2  3  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  3  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 16  2  3  0  0  0
  9 32  1  0  0  0  0
 10 18  2  3  0  0  0
 10 33  1  0  0  0  0
 11 19  2  3  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  3  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  3  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  3  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134688154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAICCAAABgCIAiDSCAAAAAAgAAAICAAAAEgIBAAAIQAAEAAAAAAIsYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxo-icosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoeicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(18<I>E</I>)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

> <PUBCHEM_IUPAC_NAME>
(18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxidanylidene-icosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(18E)-20-keto-20-methoxy-4,8,13,17-tetramethyl-eicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6?,12-8?,13-9?,18-16?,19-17+,20-10?,21-11?,22-14?,23-15?

> <PUBCHEM_IUPAC_INCHIKEY>
RAFGELQLHMBRHD-BLOCSRKMSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
394.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC=CC=C(C)C=CC=C(C)/C=C/C(=O)OC)C=CC=C(C)C=CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
8

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  1
11  19  1
12  13  1
17  20  1
24  26  1
5  7  1
6  8  1
9  16  1

$$$$
