90477342
  -OEChem-10112120452D

 52 52  0     1  0  0  0  0  0999 V2000
    7.6200   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    1.7320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1200    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796    0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    1.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400    2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0831    3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -0.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546    0.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811    0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2400   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 52  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  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
M  END
> <PUBCHEM_COMPOUND_CID>
90477342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgCIAiDSCAAAAAAgAAAICAEAAEgIBBIAAQAAUAAEgAAIkYOIyHCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1E,5Z,8Z,10Z,12R)-12-isopropyl-5,9-dimethyl-cyclotetradeca-1,5,8,10-tetraene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1E,5Z,8Z,10Z,12R)-5,9-dimethyl-12-propan-2-yl-1-cyclotetradeca-1,5,8,10-tetraenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>E</I>,5<I>Z</I>,8<I>Z</I>,10<I>Z</I>,12<I>R</I>)-5,9-dimethyl-12-propan-2-ylcyclotetradeca-1,5,8,10-tetraene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1E,5Z,8Z,10Z,12R)-5,9-dimethyl-12-propan-2-ylcyclotetradeca-1,5,8,10-tetraene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1E,5Z,8Z,10Z,12R)-5,9-dimethyl-12-propan-2-yl-cyclotetradeca-1,5,8,10-tetraene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E,5Z,8Z,10Z,12R)-12-isopropyl-5,9-dimethyl-cyclotetradeca-1,5,8,10-tetraene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O2/c1-15(2)18-12-11-17(4)8-5-7-16(3)9-6-10-19(14-13-18)20(21)22/h7-8,10-12,15,18H,5-6,9,13-14H2,1-4H3,(H,21,22)/b12-11-,16-7-,17-8-,19-10+/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
URNIZNROVUIVOM-ULRBIHRVSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
302.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
302.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC=C(C=CC(CCC(=CCC1)C(=O)O)C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C/C/C=C(\C=C/[C@H](CC/C(=C\CC1)/C(=O)O)C(C)C)/C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3  4  5

$$$$
