246089
 OpenBabel05082101102D

 38 38  0  0  1  0  0  0  0  0999 V2000
    2.2788   -0.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6756    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.8262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5878   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8402    1.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4225    2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465    1.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    0.7935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -0.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    0.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -1.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    1.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -2.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -1.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    0.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    0.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    2.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -3.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -2.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638    1.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241    2.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869    3.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209    2.9996    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  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  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  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 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
246089

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
158

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAIAAAAiAAAEAAAGAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-heptyl-2,4-dimethyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-heptyl-2,4-dimethyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-heptyl-2,4-dimethyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
2-heptyl-2,4-dimethyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-heptyl-2,4-dimethyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-heptyl-2,4-dimethyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(3)13-10-11(2)14-12/h11H,4-10H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AEGTXRAMXBTODF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
200.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC1(OCC(O1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC1(OCC(O1)C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  9  3
6  12  3

$$$$
