74360
 OpenBabel05082101102D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.8090    0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    0.1464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -0.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    1.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -0.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -1.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -0.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -2.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  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  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74360

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
87.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAIAAAAiAAAEAAAGAAGAwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hexyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hexyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hexyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
2-hexyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hexyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hexyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O2/c1-2-3-4-5-6-9-10-7-8-11-9/h9H,2-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DDSSJDFXTAYRNO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
158.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
158.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1OCCO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1OCCO1

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

$$$$
