69652734
  -OEChem-05112414412D

 38 40  0     1  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.8100    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  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  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  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 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>
69652734

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgBAAAABrBSgmAIwBoAABACAAiBCAAACCAAgIAQIiAAGCKgNJiKEMRqCOCCkwBEKqhfA4LwOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-benzyloxy-2-bromo-phenyl)-1,4-dioxane

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-bromo-5-phenylmethoxyphenyl)-1,4-dioxane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-bromo-5-phenylmethoxyphenyl)-1,4-dioxane

> <PUBCHEM_IUPAC_NAME>
2-(2-bromo-5-phenylmethoxyphenyl)-1,4-dioxane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-bromanyl-5-phenylmethoxy-phenyl)-1,4-dioxane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-benzoxy-2-bromo-phenyl)-1,4-dioxane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17BrO3/c18-16-7-6-14(21-11-13-4-2-1-3-5-13)10-15(16)17-12-19-8-9-20-17/h1-7,10,17H,8-9,11-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
CUCMMSJRYCZICV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
348.03611

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17BrO3

> <PUBCHEM_MOLECULAR_WEIGHT>
349.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC(CO1)C2=C(C=CC(=C2)OCC3=CC=CC=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC(CO1)C2=C(C=CC(=C2)OCC3=CC=CC=C3)Br

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.03611

> <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  7  3
7  10  8
7  11  8

$$$$