229153
 OpenBabel05082101102D

 44 44  0  0  1  0  0  0  0  0999 V2000
    3.7601   -1.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.6064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9575    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.6064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6028    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401    1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -1.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    0.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    0.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -0.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -0.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9428    1.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631    0.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -1.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3117   -0.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0913   -0.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    0.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6370    1.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8573    1.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0059   -0.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7855    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4550    0.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5008    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6252    1.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
229153

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
159

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAIAAAAiAAAEAAAGAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZOJCTKZSRSUPTO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.3

>  <PUBCHEM_EXACT_MASS>
228.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC1OCC(O1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC1OCC(O1)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
10  14  3
6  4  3

$$$$
