11658397
 OpenBabel05082101102D

 35 35  0  0  1  0  0  0  0  0999 V2000
    4.9791   -0.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.3649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7579    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.1739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3457    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669    0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    1.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -0.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -1.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    1.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    0.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    0.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    1.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    2.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    2.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    1.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057   -1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -2.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223   -2.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -1.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    2.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  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 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11658397

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
200

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADlSggAICAAAABACAACBCAAAAAAAgAAAICAAAAAgABAIAIQACEAAEgAAIIAMAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-tert-butyl-2-methyl-5-propyl-2H-furan

>  <PUBCHEM_IUPAC_CAS_NAME>
5-tert-butyl-2-methyl-5-propyl-2H-furan

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-<I>tert</I>-butyl-2-methyl-5-propyl-2<I>H</I>-furan

>  <PUBCHEM_IUPAC_NAME>
5-tert-butyl-2-methyl-5-propyl-2H-furan

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-tert-butyl-2-methyl-5-propyl-2H-furan

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-tert-butyl-2-methyl-5-propyl-2H-furan

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O/c1-6-8-12(11(3,4)5)9-7-10(2)13-12/h7,9-10H,6,8H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BWJMAXUUBRFWGV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
182.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1(C=CC(O1)C)C(C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1(C=CC(O1)C)C(C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2  4  3
6  12  3

$$$$
