91696
 OpenBabel05082101102D

 45 46  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.3716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4103    1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.4331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    0.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -0.5293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -1.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139    0.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839    1.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    2.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    2.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    2.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    2.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    1.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5716   -2.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3062   -1.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274   -0.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -1.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -2.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91696

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
355

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAAAAAADwSAmAAyAIAAAACIAqBSAAACAAAkAAAAiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCPwAACAAAQAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-isopropyl-1,1,2,6-tetramethyl-indan-5-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-isopropyl-1,1,2,6-tetramethyl-indan-5-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IMRYETFJNLKUHK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.1

>  <PUBCHEM_EXACT_MASS>
258.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
258.4

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
11  15  8
12  16  8
15  16  8
2  8  3
4  7  3
5  11  8
5  6  8
6  12  8

$$$$
