100927
 OpenBabel05082101102D

 24 24  0  0  1  0  0  0  0  0999 V2000
    7.2144   -0.1305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9511   -0.1816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    0.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    0.9535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426    0.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
100927

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
97.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACBS0wAOCCAAABAgAAAAAAAAAAAAAABAAAAAAAAARAAAgAAAiAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-2-(2-methylsulfanylethyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-[2-(methylthio)ethyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-2-(2-methylsulfanylethyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
4-methyl-2-(2-methylsulfanylethyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-(2-methylsulfanylethyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-2-[2-(methylthio)ethyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O2S/c1-6-5-8-7(9-6)3-4-10-2/h6-7H,3-5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NDGQCQHSMPWESO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
162.071451

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1COC(O1)CCSC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1COC(O1)CCSC

>  <PUBCHEM_CACTVS_TPSA>
43.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.071451

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
4  7  3
5  8  3

$$$$
