69153691
  -OEChem-04182423212D

 45 46  0     0  0  0  0  0  0999 V2000
    2.0000    0.0950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    4.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 23  1  0  0  0  0
  5 45  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 10  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
  9 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 23  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
 24 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>
69153691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBACAABrASgmAIyBoAABgCAAiBCAAACCAAgIAQIiAAGCKgMNiKEMRqCOCCkwBEIuhfA4DwOIBABAAAAgABAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-buten-1-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol

> <PUBCHEM_IUPAC_NAME>
4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[2-bromanyl-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-bromo-5-p-anisyloxy-benzyl)oxybut-2-en-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21BrO4/c1-22-17-6-4-15(5-7-17)13-24-18-8-9-19(20)16(12-18)14-23-11-3-2-10-21/h2-9,12,21H,10-11,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BSYYXNRNZLJNTR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
392.06232

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21BrO4

> <PUBCHEM_MOLECULAR_WEIGHT>
393.3

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

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

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.06232

> <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  10  8
6  12  8
7  10  8
7  13  8

$$$$