69476670
  -OEChem-05042407352D

 44 45  0     0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  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
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  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 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  3  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69476670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAGAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBAAAAB7ASgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqhfA4DwOIBABAAAAgABAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-2-(4-bromobut-2-enoxymethyl)-4-[(4-methoxyphenyl)methoxy]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-2-(4-bromobut-2-enoxymethyl)-4-[(4-methoxyphenyl)methoxy]benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-2-(4-bromobut-2-enoxymethyl)-4-[(4-methoxyphenyl)methoxy]benzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-2-(4-bromobut-2-enoxymethyl)-4-[(4-methoxyphenyl)methoxy]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-2-(4-bromanylbut-2-enoxymethyl)-4-[(4-methoxyphenyl)methoxy]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-2-(4-bromobut-2-enoxymethyl)-4-p-anisyloxy-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20Br2O3/c1-22-17-6-4-15(5-7-17)13-24-18-8-9-19(21)16(12-18)14-23-11-3-2-10-20/h2-9,12H,10-11,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FSXSLIVQFQJWKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
455.97587

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20Br2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
456.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)COC2=CC(=C(C=C2)Br)COCC=CCBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)COC2=CC(=C(C=C2)Br)COCC=CCBr

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.97792

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  16  8
12  14  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
21  22  1
6  12  8
6  9  8
7  13  8
7  9  8

$$$$