6042891
  -OEChem-04242419572D

 39 40  0     1  0  0  0  0  0999 V2000
    2.0000    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5443   -2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -2.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -2.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817   -2.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -1.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    0.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6042891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAEAAAAAAGgAACAAADQCAgAACCAAAAgCIAiDSCAAAAAAgAAAACAEAAEgABAIAAQAAUAAAgAAIEYMAgMAOgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methyl-prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methyl-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(3,7-dimethyl-2,4,5,6,7,7<I>a</I>-hexahydro-1<I>H</I>-inden-4-yl)-2-methylprop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methyl-prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methyl-acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+

> <PUBCHEM_IUPAC_INCHIKEY>
FEBNTWHYQKGEIQ-DHZHZOJOSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
234.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C2=C(CCC12)C)/C=C(\C)/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3  7  3
4  12  3
6  13  3

$$$$