21149427
 OpenBabel05082101102D

 34 34  0  0  1  0  0  0  0  0999 V2000
    3.6942    0.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -1.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395    0.1508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6485   -0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425    0.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -0.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133   -1.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795    1.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    0.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129   -1.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378    1.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007    2.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2347    1.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623    1.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963    2.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170    1.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  6  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  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
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21149427

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
251

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEgAAIAAOAQAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 2-[(1S)-2,2,3-trimethyl-1-cyclopent-3-enyl]ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>S</I>)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate

>  <PUBCHEM_IUPAC_NAME>
2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
HBRWKAJTMKFEQR-NSHDSACASA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
196.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(C1(C)C)CCOC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@H](C1(C)C)CCOC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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  7  5

$$$$
