6930
 OpenBabel05082101102D

 45 46  0  0  0  0  0  0  0  0999 V2000
    7.2641   -0.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    0.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063    1.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    2.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899    2.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    2.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -2.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899   -2.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -2.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  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  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  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
 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>
6930

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
353

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGgAAAAAADgSAmAAyAIAAAACIAqBSAAACAAAkAAAAiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCPwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(7-ethyl-1,1,4,4-tetramethyl-tetralin-6-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(7-ethyl-1,1,4,4-tetramethyl-tetralin-6-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26O/c1-7-13-10-15-16(11-14(13)12(2)19)18(5,6)9-8-17(15,3)4/h10-11H,7-9H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KSEZPRJUTHMFGZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
258.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
258.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=C(C=C1C(=O)C)C(CCC2(C)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=C(C=C1C(=O)C)C(CCC2(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>
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>
12  14  8
13  15  8
14  15  8
6  12  8
6  7  8
7  13  8

$$$$
