20849244
  -OEChem-05042402052D

 51 51  0     1  0  0  0  0  0999 V2000
    5.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 39  1  0  0  0  0
  2 23  1  0  0  0  0
  2 51  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  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 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20849244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADhSggAICCAAAAgCIAiDSCAAAAAAgAAAICAAAAEgIFAIAAQAAUAAEgAAIkQOAwMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,6<I>Z</I>,8<I>E</I>)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(2E,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxidanyl-cyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7-,15-13+

> <PUBCHEM_IUPAC_INCHIKEY>
KGUMXGDKXYTTEY-NAXRMXIQSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
316.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
316.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1O)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1O)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.20384475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8  1  3

$$$$