61585
 OpenBabel05082101102D

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.4641   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204    1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    2.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548   -0.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    0.7317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -1.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839    1.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    2.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    2.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    2.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61585

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
334

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAAAAAADgSAmAAyAIAAAACIAqBSAAACAAAkAAAAiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCPwAACAAAQAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(6-tert-butyl-1,1-dimethyl-indan-4-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6-<I>tert</I>-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(6-tert-butyl-1,1-dimethyl-indan-4-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IKTHMQYJOWTSJO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5

>  <PUBCHEM_EXACT_MASS>
244.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
244.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  13  8
4  6  8
4  9  8
6  12  8
9  10  8

$$$$
