55310
  -OEChem-04242420482D

 39 39  0     1  0  0  0  0  0999 V2000
    6.8671    2.3450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1550    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    3.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5380    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    3.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    1.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  2  0  0  0  0
 19  4  1  1  0  0  0
 20  5  1  6  0  0  0
 21  6  1  1  0  0  0
 22  7  1  6  0  0  0
  7 31  1  0  0  0  0
 23  8  1  1  0  0  0
  8 32  1  0  0  0  0
 24  9  1  1  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAMAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAAQAAAAIAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAAHAYAQAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(1S,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(1S,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,3S,4S,5R,6S)-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MMWCIQZXVOZEGG-HOZKJCLWSA-N

> <PUBCHEM_XLOGP3_AA>
-7

> <PUBCHEM_EXACT_MASS>
419.96238076

> <PUBCHEM_MOLECULAR_FORMULA>
C6H15O15P3

> <PUBCHEM_MOLECULAR_WEIGHT>
420.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
261

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.96238076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
19  4  5
20  5  6
21  6  5
22  7  6
23  8  5
24  9  5

$$$$