97707
 OpenBabel05082101102D

 30 30  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
    4.2601    1.5127    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
    3.2601    1.5127    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
    4.8479    2.3217    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
    6.6791   -1.0346    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
    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
    4.8724    1.4157    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
    3.3249    2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.6416    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
    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
    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
    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  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  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
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97707

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-5-pentyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-5-pentyl-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-5-pentyloxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
4-methyl-5-pentyloxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-5-pentyl-oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amyl-4-methyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-3-4-5-6-9-8(2)7-10(11)12-9/h8-9H,3-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LOQFOBUZYRBURV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3  5  3
4  8  3

$$$$
