31356
  -OEChem-05082409042D

 35 34  0     1  0  0  0  0  0999 V2000
    3.7320   -2.9151    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0849    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.1830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9151    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9151    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.9151    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4151    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -2.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9151    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.9151    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8301    1.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051   -0.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    0.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    1.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    2.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31356

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
255

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAIAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBAACAByACggAIAAAAAARAAQAAAAIAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tris(2,3-dibromopropyl) phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
phosphoric acid tris(2,3-dibromopropyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
tris(2,3-dibromopropyl) phosphate

> <PUBCHEM_IUPAC_NAME>
tris(2,3-dibromopropyl) phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tris[2,3-bis(bromanyl)propyl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphoric acid tris(2,3-dibromopropyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
PQYJRMFWJJONBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
697.57467

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15Br6O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
697.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
691.58082

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
15  1  3
16  2  3
17  3  3

$$$$