107333
 OpenBabel05082101102D

 39 40  0  0  1  0  0  0  0  0999 V2000
    2.8660    1.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.1218    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4103    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204    1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030   -1.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -0.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139   -0.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839    0.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    1.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    1.7715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    1.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    2.2245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    1.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568   -2.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226   -1.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839   -1.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -1.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124   -2.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929   -2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  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 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  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>
107333

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
326

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAAAAAADwSAmAAyAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCPwAACAAAQAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,1,2,3,3-pentamethylindan-5-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,1,2,3,3-pentamethyl-2<I>H</I>-inden-5-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1,1,2,3,3-pentamethylindan-5-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O/c1-10(17)12-7-8-13-14(9-12)16(5,6)11(2)15(13,3)4/h7-9,11H,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DALKDFNESXMXHW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
230.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
230.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C2=C(C1(C)C)C=C(C=C2)C(=O)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C2=C(C1(C)C)C=C(C=C2)C(=O)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  15  8
2  7  3
5  12  8
5  6  8
6  13  8

$$$$
