101132
  -OEChem-05211322362D

 24 25  0     1  0  0  0  0  0999 V2000
    2.6420    1.6816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.7306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9511   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    2.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    2.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    1.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    2.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.1681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgQAAAAADASk2AKyAIAABAiAAiBCAAACAAAgABAIiAAACIgIJiKgMRiCMAAkwAEoqAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-2-phenyl-1,3-oxathiolane

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-phenyl-1,3-oxathiolane

> <PUBCHEM_IUPAC_NAME>
2-methyl-2-phenyl-1,3-oxathiolane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-phenyl-1,3-oxathiolane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-2-phenyl-1,3-oxathiolane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12OS/c1-10(11-7-8-12-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IGPBFEYOHBVXTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
180.060886

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12OS

> <PUBCHEM_MOLECULAR_WEIGHT>
180.26668

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OCCS1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(OCCS1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
34.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.060886

> <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>
10  12  8
11  12  8
3  7  3
4  8  8
4  9  8
8  10  8
9  11  8

$$$$