92780
  DSViewer          3D                             0

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.1214   -3.4361   -0.1396 O   0  0  0  0  0  0  0  0  0  1
    3.0412    0.6351    0.2571 C   0  0  3  0  0  0  0  0  0  2
    3.0285    2.1093   -0.1903 C   0  0  0  0  0  0  0  0  0  3
    1.7474   -0.0744   -0.1600 C   0  0  0  0  0  0  0  0  0  4
    1.7762   -1.5358    0.3255 C   0  0  0  0  0  0  0  0  0  5
    4.2160   -0.0733   -0.3666 C   0  0  0  0  0  0  0  0  0  6
    4.3375    2.7915    0.2493 C   0  0  0  0  0  0  0  0  0  7
    1.8335    2.8376    0.4548 C   0  0  0  0  0  0  0  0  0  8
    3.0457   -2.2025   -0.1298 C   0  0  0  0  0  0  0  0  0  9
    4.2097   -1.3974   -0.5284 C   0  0  0  0  0  0  0  0  0 10
    3.1311    0.5915    1.3515 H   0  0  0  0  0  0  0  0  0 11
    2.9397    2.1568   -1.2850 H   0  0  0  0  0  0  0  0  0 12
    0.8941    0.4380    0.2843 H   0  0  0  0  0  0  0  0  0 13
    1.6581   -0.0554   -1.2462 H   0  0  0  0  0  0  0  0  0 14
    1.7282   -1.5556    1.4143 H   0  0  0  0  0  0  0  0  0 15
    0.9199   -2.0701   -0.0862 H   0  0  0  0  0  0  0  0  0 16
    5.0824    0.5039   -0.6896 H   0  0  0  0  0  0  0  0  0 17
    4.3284    3.8344   -0.0673 H   0  0  0  0  0  0  0  0  0 18
    5.1852    2.2810   -0.2079 H   0  0  0  0  0  0  0  0  0 19
    4.4267    2.7426    1.3345 H   0  0  0  0  0  0  0  0  0 20
    1.8276    3.8799    0.1363 H   0  0  0  0  0  0  0  0  0 21
    1.9216    2.7904    1.5403 H   0  0  0  0  0  0  0  0  0 22
    0.9049    2.3582    0.1449 H   0  0  0  0  0  0  0  0  0 23
    5.0799   -1.8897   -0.9625 H   0  0  0  0  0  0  0  0  0 24
  1  9  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2 11  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  9  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6 10  2  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
 10 24  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
156

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAKBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAYMIiEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopropylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-propan-2-yl-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME>
4-propan-2-ylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-propan-2-ylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isopropylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AANMVENRNJYEMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
138.104

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
138.207

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC(=O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1CCC(=O)C=C1

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  3  3

$$$$
