107271
 OpenBabel05082101102D

 32 32  0  0  1  0  0  0  0  0999 V2000
    2.8090    0.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.6571    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6180    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -0.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    1.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    1.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -0.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    1.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6954   -2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -2.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  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  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  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 12  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
 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>
107271

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
108

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAIAAAAiAAAEAAAGAAGAwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-ethylpentyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-heptan-3-yl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-heptan-3-yl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
2-heptan-3-yl-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-heptan-3-yl-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-ethylpentyl)-1,3-dioxolane

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

>  <PUBCHEM_IUPAC_INCHIKEY>
LQSZQAHPRJMRET-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)C1OCCO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)C1OCCO1

>  <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>
1

>  <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  6  3

$$$$
