25837663
  -OEChem-06042402222D

 39 41  0     1  0  0  0  0  0999 V2000
    6.3663   -2.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330   -1.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    1.4423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9343    2.6354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7704    1.6997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6301    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    2.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    1.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    3.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    2.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    0.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    3.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    3.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    2.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    3.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    1.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    1.7818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    2.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    3.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    2.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    0.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    0.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -1.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -2.1104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444   -2.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -3.1118    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  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  1  0  0  0
  5  9  1  0  0  0  0
  5 19  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  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>
25837663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAGAAAAYMGAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgCIAiDSCAAAAAAgAAAACAEAAEgABAIAAQAAUAAAgAAIEYMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methyl-pent-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methyl-2-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-5-[(1<I>S</I>,3<I>R</I>,6<I>R</I>)-2,3-dimethyl-3-tricyclo[2.2.1.0<SUP>2,6</SUP>]heptanyl]-2-methylpent-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methyl-pent-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methyl-pent-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+/t10?,11-,12+,14-,15?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NZSCHTYUGUVLHG-YZHDLEJUSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
234.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1(C2CC3C1(C3C2)C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\CC[C@@]1(C2C[C@H]3C1([C@H]3C2)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>
3

> <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>
4  18  5
5  19  5
6  12  6

$$$$
