13192443
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.5616    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5202    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381   -2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398    0.2743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064    0.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -0.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -1.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987   -1.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654   -0.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -2.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007   -2.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    1.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    2.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    2.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    2.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465   -2.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277   -2.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13192443

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
228

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADBSggAICCAAABACIAgDQCAAAAAAgAAAACAEAAEgABAIAIAACEAAEgAAIIQOAwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dimethyl-2-pentyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4-dimethyl-2-pentyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-dimethyl-2-pentyl-2<I>H</I>-furan-5-one

>  <PUBCHEM_IUPAC_NAME>
3,4-dimethyl-2-pentyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dimethyl-2-pentyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amyl-3,4-dimethyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h10H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LRKURLXWGJNWOJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
182.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1C(=C(C(=O)O1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1C(=C(C(=O)O1)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3  4  3

$$$$
