380816
  DSViewer          3D                             0

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.8851   -2.0458   -0.1433 O   0  0  0  0  0  0  0  0  0  1
    6.5654   -1.9294    0.2560 O   0  0  0  0  0  0  0  0  0  2
    4.2967    0.8170   -0.1428 C   0  0  3  0  0  0  0  0  0  3
    2.9986    0.1465    0.3230 C   0  0  0  0  0  0  0  0  0  4
    5.5332    0.1882    0.4983 C   0  0  0  0  0  0  0  0  0  5
    3.0650   -1.3360    0.0419 C   0  0  0  0  0  0  0  0  0  6
    4.2664    2.3037    0.1118 C   0  0  0  0  0  0  0  0  0  7
    5.5121   -1.2840    0.2213 C   0  0  0  0  0  0  0  0  0  8
    4.2342   -1.9832   -0.0159 C   0  0  0  0  0  0  0  0  0  9
    5.5485    3.0867    0.1636 C   0  0  0  0  0  0  0  0  0 10
    4.2440   -3.4592   -0.2862 C   0  0  0  0  0  0  0  0  0 11
    3.1026    2.9328    0.2656 C   0  0  0  0  0  0  0  0  0 12
    4.3867    0.6580   -1.2271 H   0  0  0  0  0  0  0  0  0 13
    2.8713    0.3073    1.3935 H   0  0  0  0  0  0  0  0  0 14
    2.1542    0.5798   -0.2131 H   0  0  0  0  0  0  0  0  0 15
    6.4338    0.6301    0.0721 H   0  0  0  0  0  0  0  0  0 16
    5.5176    0.3605    1.5745 H   0  0  0  0  0  0  0  0  0 17
    5.3263    4.1362    0.3561 H   0  0  0  0  0  0  0  0  0 18
    6.0694    2.9950   -0.7895 H   0  0  0  0  0  0  0  0  0 19
    6.1806    2.6973    0.9617 H   0  0  0  0  0  0  0  0  0 20
    5.2725   -3.8199   -0.2988 H   0  0  0  0  0  0  0  0  0 21
    3.7790   -3.6552   -1.2524 H   0  0  0  0  0  0  0  0  0 22
    3.6878   -3.9760    0.4958 H   0  0  0  0  0  0  0  0  0 23
    2.1689    2.3735    0.2076 H   0  0  0  0  0  0  0  0  0 24
    3.0839    4.0071    0.4495 H   0  0  0  0  0  0  0  0  0 25
    1.1152   -1.4299   -0.0646 H   0  0  0  0  0  0  0  0  0 26
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  8  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  8  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  9  2  0  0  0
  7 10  1  0  0  0
  7 12  2  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
 10 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
380816

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADQSAgAACAAAAAgCIAoBSAAAAAAAgIAAACAEAAEgAABIAAQAAQAAEgAAIAQOIxCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-5-isopropenyl-2-methyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-methyl-5-(1-methylethenyl)-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-oxidanyl-5-prop-1-en-2-yl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-5-isopropenyl-2-methyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O2/c1-6(2)8-4-9(11)7(3)10(12)5-8/h8,11H,1,4-5H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XPEAPCMHDFIXFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
166.099

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
166.217

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(CC(CC1=O)C(=C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(CC(CC1=O)C(=C)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.099

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3  7  3

$$$$
