6537492
  -OEChem-04282423462D

 56 55  0     0  0  0  0  0  0999 V2000
   18.4545   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5600    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
   10.6603   -1.0600    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
   12.3923   -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
    9.7942   -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
   11.5263   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    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
   13.2583   -1.5600    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
   14.1244   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.5600    0.0000 C   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
   15.8564   -1.0600    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
   16.7224   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4400    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
   12.3923   -0.4400    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
    9.7942   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3704   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6104   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 55  1  0  0  0  0
  2 28  1  0  0  0  0
  2 56  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  2  0  0  0  0
  9 31  1  0  0  0  0
 10 18  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6537492

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAACCAAAAgCIAiDSCAAAAAAgAAAICAAAAEgIBAAAAQAAEAAAAAAIkYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyleicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>,10<I>E</I>,12<I>E</I>,14<I>E</I>,16<I>Z</I>,18<I>E</I>)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

> <PUBCHEM_IUPAC_NAME>
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyleicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13-,22-14+

> <PUBCHEM_IUPAC_INCHIKEY>
ZVKOASAVGLETCT-LRRSNBNMSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
380.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
9

> <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

$$$$
