46931165
  -OEChem-04192418382D

 52 51  0     1  0  0  0  0  0999 V2000
   13.2583   -0.8450    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -0.8450    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.3923   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7583    0.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7583   -1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9904   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6444    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0683    0.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722   -2.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1855    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  7 46  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
  9 47  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 27  1  0  0  0  0
 13 30  1  0  0  0  0
 16 28  2  0  0  0  0
 17 29  2  0  0  0  0
 18 30  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46931165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAMACAAABxAIQAAAiIAAAAAAAAAAAAAAAAABEAAAAAAAAAABAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] formate

> <PUBCHEM_IUPAC_CAS_NAME>
formic acid [3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] formate

> <PUBCHEM_IUPAC_NAME>
[3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] formate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-[[3-[2,3-dimethanoyloxypropoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propyl] methanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid [3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O16P2/c13-7-22-1-10(16)2-25-29(18,19)26-3-11(17)4-27-30(20,21)28-6-12(24-9-15)5-23-8-14/h7-12,16-17H,1-6H2,(H,18,19)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
IWKNNMBIRHNWKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.7

> <PUBCHEM_EXACT_MASS>
484.03830861

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O16P2

> <PUBCHEM_MOLECULAR_WEIGHT>
484.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(COC=O)OC=O)O)O)OC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(COC=O)OC=O)O)O)OC=O

> <PUBCHEM_CACTVS_TPSA>
231

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.03830861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
22  26  3
19  7  3
24  9  3

$$$$