70449127
  -OEChem-04262407542D

 58 59  0     0  0  0  0  0  0999 V2000
    3.4030    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 27  1  0  0  0  0
  3 58  1  0  0  0  0
  4 27  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  2  0  0  0  0
  8 37  1  0  0  0  0
  9 11  2  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  2  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  2  0  0  0  0
 15 18  2  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  2  0  0  0  0
 26 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70449127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIwDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCeSCkwBEIuYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2Z,5Z,8Z,11Z)-13-phenoxytrideca-2,5,8,11-tetraenoxy]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2Z,5Z,8Z,11Z)-13-phenoxytrideca-2,5,8,11-tetraenoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>Z</I>,5<I>Z</I>,8<I>Z</I>,11<I>Z</I>)-13-phenoxytrideca-2,5,8,11-tetraenoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(2Z,5Z,8Z,11Z)-13-phenoxytrideca-2,5,8,11-tetraenoxy]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2Z,5Z,8Z,11Z)-13-phenoxytrideca-2,5,8,11-tetraenoxy]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2Z,5Z,8Z,11Z)-13-phenoxytrideca-2,5,8,11-tetraenoxy]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28O4/c27-26(28)23-16-15-19-25(22-23)30-21-14-9-7-5-3-1-2-4-6-8-13-20-29-24-17-11-10-12-18-24/h2-5,8-19,22H,1,6-7,20-21H2,(H,27,28)/b4-2-,5-3-,13-8-,14-9-

> <PUBCHEM_IUPAC_INCHIKEY>
STXKLYCOPUJHCN-UYPIARMUSA-N

> <PUBCHEM_XLOGP3>
7.1

> <PUBCHEM_EXACT_MASS>
404.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OCC=CCC=CCC=CCC=CCOC2=CC=CC(=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OC/C=C\C/C=C\C/C=C\C/C=C\COC2=CC=CC(=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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

> <PUBCHEM_BONDANNOTATIONS>
14  19  8
14  21  8
19  20  8
20  22  8
21  23  8
22  23  8
24  25  8
24  26  8
25  28  8
26  29  8
28  30  8
29  30  8

$$$$