68873365
  -OEChem-05042412522D

 40 40  0     1  0  0  0  0  0999 V2000
    2.1340    0.0950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    0.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    1.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    0.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737   -0.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860    0.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    0.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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
  3 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68873365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAIAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGghACCABrASgmAIyBoAABBCAQiBCAIACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqhfAwLAOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-(2-bromo-5-ethoxy-phenyl)-1-ethoxy-propyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[1-(2-bromo-5-ethoxyphenyl)-1-ethoxypropyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-(2-bromo-5-ethoxyphenyl)-1-ethoxypropyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[1-(2-bromo-5-ethoxyphenyl)-1-ethoxypropyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-(2-bromanyl-5-ethoxy-phenyl)-1-ethoxy-propyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(2-bromo-5-ethoxy-phenyl)-1-ethoxy-propyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20BrO5P/c1-4-13(19-6-3,20(15,16)17)11-9-10(18-5-2)7-8-12(11)14/h7-9H,4-6H2,1-3H3,(H2,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
OLNOKTIVHAMTGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
366.02317

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20BrO5P

> <PUBCHEM_MOLECULAR_WEIGHT>
367.17

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

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

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.02317

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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
10  13  8
12  15  8
13  16  8
15  17  8
16  17  8
8  9  3

$$$$