114969
  -OEChem-04282423592D

 31 32  0     1  0  0  0  0  0999 V2000
    5.8550   -2.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1279   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    0.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    0.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.9747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  6  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  1  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAgAAAAAAAAAEAAAAAAGgAACAAADQSAgAACCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgABBIAAQAAUAAEgAAIEYOIzuCugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>,6<I>R</I>,7<I>a</I><I>S</I>)-6-ethyl-1-oxo-2,3,3<I>a</I>,6,7,7<I>a</I>-hexahydroindene-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,6R,7aS)-6-ethyl-1-oxidanylidene-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aS,6R,7aS)-6-ethyl-1-keto-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15)/t7-,8+,9+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ONMAUQRMJXNSCG-VGMNWLOBSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
208.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
208.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CC2C(CCC2=O)C(=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  16  6
5  17  6
8  13  5

$$$$
