58014055
  -OEChem-04242420392D

 26 26  0     1  0  0  0  0  0999 V2000
    2.0000   -0.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -0.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 19 20  3  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58014055

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOAIGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgoAACAADAeImGAwAIAAARDISiBSAIACAAAgBQAIiAAACogIJiKBExCAMAAkwAEIiAeAwCAOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H6Cl3O4P/c1-2-18-20(17,6-5-16)19-12(8-13)10-4-3-9(14)7-11(10)15/h1,3-4,6-8H/b12-8-

> <PUBCHEM_IUPAC_INCHIKEY>
RODIEEHNVYCLRI-WQLSENKSSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
349.906929

> <PUBCHEM_MOLECULAR_FORMULA>
C12H6Cl3O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
351.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#COP(=O)(C=C=O)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#COP(=O)(C=C=O)O/C(=C\Cl)/C1=C(C=C(C=C1)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.906929

> <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>
1

> <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  13  8
12  14  8
13  15  8
14  15  8
4  17  3
9  11  8
9  12  8

$$$$