20357
 OpenBabel05082101102D

 32 32  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.2463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5202   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.2463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2144   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    1.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    0.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -0.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -0.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    0.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    1.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    1.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  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 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
20357

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAIAAAAiAAAEAAAGAAGAwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hexyl-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hexyl-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hexyl-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
2-hexyl-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hexyl-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hexyl-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-3-4-5-6-7-10-11-8-9(2)12-10/h9-10H,3-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GFNFPBSXMBRHRU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1OCC(O1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1OCC(O1)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.14633

>  <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  4  3
6  10  3

$$$$
