2160985
  -OEChem-04262418302D

 29 30  0     0  0  0  0  0  0999 V2000
    4.5981    1.4400    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2160985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBACAABrASgmAIwDoAABgCIAiDSCAACCAAkIAQIiAEGCOgMJzaENRqCeWCl4BEIu5eIyCCOAAAAAAAIgAAAAAAAABEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-bromophenyl)methoxy]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-bromophenyl)methoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-bromophenyl)methoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2-bromophenyl)methoxy]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-bromophenyl)methoxy]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-bromobenzyl)oxybenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11BrO3/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
IYPKPTAZUPMKGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
305.98916

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11BrO3

> <PUBCHEM_MOLECULAR_WEIGHT>
307.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)COC2=CC=CC=C2C(=O)O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)COC2=CC=CC=C2C(=O)O)Br

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.98916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  14  8
11  15  8
12  16  8
13  17  8
14  17  8
15  16  8
6  10  8
6  9  8
7  11  8
7  8  8
8  12  8
9  13  8

$$$$