69652686
  -OEChem-04242400572D

 38 40  0     1  0  0  0  0  0999 V2000
    2.0000    1.2306    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    3.1816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    4.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    2.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    3.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    2.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    1.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69652686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAEAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABQAAAGgRAAAABrASk2AKyBoAABAiAAiBCAAACCAAgIBQIiAAGCKgMJiKkMRqCOCCkwBEoqhfAwLAOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-benzyloxy-2-bromo-phenyl)-2-methyl-1,3-oxathiolane

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-bromo-5-phenylmethoxyphenyl)-2-methyl-1,3-oxathiolane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-bromo-5-phenylmethoxyphenyl)-2-methyl-1,3-oxathiolane

> <PUBCHEM_IUPAC_NAME>
2-(2-bromo-5-phenylmethoxyphenyl)-2-methyl-1,3-oxathiolane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-bromanyl-5-phenylmethoxy-phenyl)-2-methyl-1,3-oxathiolane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-benzoxy-2-bromo-phenyl)-2-methyl-1,3-oxathiolane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17BrO2S/c1-17(20-9-10-21-17)15-11-14(7-8-16(15)18)19-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZJBPJMSBCOBKFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
364.01326

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17BrO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
365.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OCCS1)C2=C(C=CC(=C2)OCC3=CC=CC=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(OCCS1)C2=C(C=CC(=C2)OCC3=CC=CC=C3)Br

> <PUBCHEM_CACTVS_TPSA>
43.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.01326

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  13  8
12  14  8
13  14  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  9  3
6  10  8
6  11  8

$$$$