10872661
  -OEChem-05132401162D

 42 42  0     1  0  0  0  0  0999 V2000
    2.0000   -0.5490    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -0.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    4.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    3.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10872661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOQIAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwhAACABrBSomAIyBoAABRCAQiBCAIACCAAgIAQIiAAGCKgMJiKEMRqAMCAkwBEIqheAwBAOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-2-[diisopropoxyphosphoryl(fluoro)methyl]-4-methoxy-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-2-[di(propan-2-yloxy)phosphoryl-fluoromethyl]-4-methoxybenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-2-[di(propan-2-yloxy)phosphoryl-fluoromethyl]-4-methoxybenzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-2-[di(propan-2-yloxy)phosphoryl-fluoromethyl]-4-methoxybenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-2-[di(propan-2-yloxy)phosphoryl-fluoranyl-methyl]-4-methoxy-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-2-[diisopropoxyphosphoryl(fluoro)methyl]-4-methoxy-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21BrFO4P/c1-9(2)19-21(17,20-10(3)4)14(16)12-8-11(18-5)6-7-13(12)15/h6-10,14H,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
GPGAAEHWSDALJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
382.03449

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21BrFO4P

> <PUBCHEM_MOLECULAR_WEIGHT>
383.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OP(=O)(C(C1=C(C=CC(=C1)OC)Br)F)OC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OP(=O)(C(C1=C(C=CC(=C1)OC)Br)F)OC(C)C

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.03449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  12  8
11  17  8
12  18  8
17  19  8
18  20  8
19  20  8
8  3  3

$$$$