929336
 OpenBabel05082101102D

 35 36  0  0  1  0  0  0  0  0999 V2000
    3.7310   -1.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292    1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9891    2.4535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7303    1.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2525    3.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -3.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091    3.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    3.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    3.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    2.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5322    2.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    2.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923    0.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392    0.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661    0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    0.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506   -0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -1.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -3.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -4.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -3.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 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 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
929336

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
302

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>R</I>,5<I>S</I>)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl acetate

>  <PUBCHEM_IUPAC_NAME>
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3/t11-,12-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
AWNOGHRWORTNEI-RYUDHWBXSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
208.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCCC1=CCC2CC1C2(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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  16  6
5  17  5

$$$$
