519382
 OpenBabel05082101102D

 36 36  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519382

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
258

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAAgAABIAAAAAAAAAgAAIAAMIiMCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2,6,6-trimethyl-1-cyclohexenyl)-2-butanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one

>  <PUBCHEM_IUPAC_NAME>
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QJJDNZGPQDGNDX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
194.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)CCC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)CCC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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

$$$$
