70612964
  -OEChem-05122415362D

 45 45  0     0  0  0  0  0  0999 V2000
    6.3301    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0600    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
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    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
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -5.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -4.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  2 45  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  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
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70612964

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCeSCkwBEIuYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>E</I>)-3,6,7-trimethylocta-2,6-dienoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-13(2)15(4)6-5-14(3)11-12-21-17-9-7-16(8-10-17)18(19)20/h7-11H,5-6,12H2,1-4H3,(H,19,20)/b14-11+

> <PUBCHEM_IUPAC_INCHIKEY>
HXLWXWGEQKEGBO-SDNWHVSQSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
288.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
288.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C(C)CCC(=CCOC1=CC=C(C=C1)C(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C(C)CC/C(=C/COC1=CC=C(C=C1)C(=O)O)/C)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.17254462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
15  16  8
15  17  8
16  19  8
17  20  8
18  19  8
18  20  8

$$$$