11833813
  -OEChem-05122401432D

 30 30  0     0  0  0  0  0  0999 V2000
    2.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11833813

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
253

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAIAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGghAACABrASImAIyBoAABRCAQiBCAIACCAAgIAQIiAAGCKgMJiKEMRqAMCAkwBEIqheAwBAOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-2-(dimethoxyphosphorylmethyl)-4-methoxy-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-2-(dimethoxyphosphorylmethyl)-4-methoxybenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-2-(dimethoxyphosphorylmethyl)-4-methoxybenzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-2-(dimethoxyphosphorylmethyl)-4-methoxybenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-2-(dimethoxyphosphorylmethyl)-4-methoxy-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-2-(dimethoxyphosphorylmethyl)-4-methoxy-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14BrO4P/c1-13-9-4-5-10(11)8(6-9)7-16(12,14-2)15-3/h4-6H,7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DRKXSCZIBJGXQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
307.98131

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14BrO4P

> <PUBCHEM_MOLECULAR_WEIGHT>
309.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)Br)CP(=O)(OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)Br)CP(=O)(OC)OC

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.98131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  12  8
11  13  8
12  13  8
8  10  8
8  9  8
9  11  8

$$$$