95397
 OpenBabel05082101102D

 41 41  0  0  1  0  0  0  0  0999 V2000
    3.7601   -1.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4263    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2144   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.4263    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6517    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -1.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    0.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -0.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -1.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9428    1.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631    1.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3117   -0.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0913   -0.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.1457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6370    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8573    1.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1054    0.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8866    0.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    1.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95397

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
148

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAIAAAAiAAAEAAAGAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-13-14-11-12(2)15-13/h12-13H,3-11H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SJLDHKPBFAHHSI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
214.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
214.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC1OCC(O1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC1OCC(O1)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
5  3  3
9  13  3

$$$$
