70530751
  -OEChem-05102410522D

 39 40  0     0  0  0  0  0  0999 V2000
    2.8660   -5.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   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
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    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
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  3  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70530751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBAAAABrASgmAIyDoAABACIAiDSCAACCAAgIAQIiAAGCOgMJiKEMRqCOCCkwBEIqxeAwLAOABABAAAAAAAAIAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-[3-(4-bromophenoxy)phenyl]but-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-(4-bromophenoxy)phenyl]-2-butenoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-[3-(4-bromophenoxy)phenyl]but-2-enoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-[3-(4-bromophenoxy)phenyl]but-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-[3-(4-bromanylphenoxy)phenyl]but-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-(4-bromophenoxy)phenyl]but-2-enoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17BrO3/c1-3-21-18(20)11-13(2)14-5-4-6-17(12-14)22-16-9-7-15(19)8-10-16/h4-12H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
TYLPOHSKVYVPFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
360.03611

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17BrO3

> <PUBCHEM_MOLECULAR_WEIGHT>
361.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C(C)C1=CC(=CC=C1)OC2=CC=C(C=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C=C(C)C1=CC(=CC=C1)OC2=CC=C(C=C2)Br

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.03611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  11  8
14  15  8
14  16  8
15  18  8
16  19  8
18  20  8
19  20  8
5  7  8
5  9  8
6  13  1
7  8  8
8  10  8
9  11  8

$$$$