6445771
 OpenBabel05082101102D

 45 47  0  0  1  0  0  0  0  0999 V2000
    4.6342   -2.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -2.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    2.4566    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9343    3.2297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5458    2.0365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7704    2.2940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6301    2.6193    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9285    3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -2.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -3.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    3.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    1.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    2.6582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    3.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    3.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    1.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    3.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    4.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    3.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    1.6856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    2.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    2.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    3.6882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    3.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    0.9015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    0.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -0.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241   -1.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565   -1.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036   -1.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -0.6705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -3.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672   -4.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875   -3.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  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 20  1  6  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6445771

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
425

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAGAAAAYMGAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAAgAAIIAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methyl-pent-2-enyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</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-enyl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enyl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methyl-pent-2-enyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methyl-pent-2-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6-/t13?,14-,15+,16-,17?/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
IXRPKRWXUJOOBZ-AVMVYAPKSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
262.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
262.4

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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  20  6
5  21  6
6  12  6

$$$$
