68769283
  -OEChem-05142403242D

 28 28  0     1  0  0  0  0  0999 V2000
    2.0000    0.2985    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    3.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.6645    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  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 18  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 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68769283

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAIAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGghACCABrASomAIyBoAABhCAQiBCAIACCAAgIAQIiAAGCKgMNiKEMRqCeCCkwBEIuhfAwDAOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2-bromo-5-ethoxy-phenyl)-hydroxy-methyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(2-bromo-5-ethoxyphenyl)-hydroxymethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2-bromo-5-ethoxyphenyl)-hydroxymethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[(2-bromo-5-ethoxyphenyl)-hydroxymethyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2-bromanyl-5-ethoxy-phenyl)-oxidanyl-methyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2-bromo-5-ethoxy-phenyl)-hydroxy-methyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12BrO5P/c1-2-15-6-3-4-8(10)7(5-6)9(11)16(12,13)14/h3-5,9,11H,2H2,1H3,(H2,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
BHQUXPIMRNSRDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
309.96057

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12BrO5P

> <PUBCHEM_MOLECULAR_WEIGHT>
311.07

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=C(C=C1)Br)C(O)P(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC(=C(C=C1)Br)C(O)P(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.96057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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
8  3  3
9  10  8
9  11  8

$$$$