12309975
  -OEChem-04282423452D

 39 40  0     1  0  0  0  0  0999 V2000
    3.6942    1.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3122   -1.0878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6942   -1.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0032   -2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -0.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -2.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -2.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -2.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -2.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   -1.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    2.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    2.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    0.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    1.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    1.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -0.3283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -0.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776   -0.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  6  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  6  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12309975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAaIAAAAAAAAAAAAAAAABgAAAGgAAAAAADQSgmAIyBIAABECIAqhSgAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYeLyPCOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(1S,2R,3R)-2-(3-isopropyl-2-furyl)-3-methyl-cyclopentyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1S,2R,3R)-3-methyl-2-(3-propan-2-yl-2-furanyl)cyclopentyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1<I>S</I>,2<I>R</I>,3<I>R</I>)-3-methyl-2-(3-propan-2-ylfuran-2-yl)cyclopentyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(1S,2R,3R)-3-methyl-2-(3-propan-2-ylfuran-2-yl)cyclopentyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(1S,2R,3R)-3-methyl-2-(3-propan-2-ylfuran-2-yl)cyclopentyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(1S,2R,3R)-2-(3-isopropyl-2-furyl)-3-methyl-cyclopentyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-10,13-14H,5-6H2,1-4H3/t10-,13-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DVIZGXBTTFXQQC-LERXQTSPSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
234.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C1C2=C(C=CO2)C(C)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H]([C@@H]1C2=C(C=CO2)C(C)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
30.2

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  15  8
1  8  8
11  14  8
14  15  8
3  18  5
4  9  6
5  10  6
8  11  8

$$$$
