890
  -OEChem-05191310092D

 54 54  0     0  0  0  0  0  0999 V2000
    6.8671    2.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 30  2  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  2  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  2  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 27  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  2  0  0  0  0
  7 36  1  0  0  0  0
  8 35  1  0  0  0  0
  9 34  1  0  0  0  0
 10 33  1  0  0  0  0
 11 32  1  0  0  0  0
 12 31  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 37  1  0  0  0  0
 32 34  1  0  0  0  0
 32 38  1  0  0  0  0
 33 35  1  0  0  0  0
 33 39  1  0  0  0  0
 34 36  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBgPgOAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAARAAQAAAAIAAAAAAAAAAAAAAAAABAAIAAAAAAAAFAAAAAAHAYAQAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IMQLKJBTEOYOSI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-10.3

> <PUBCHEM_EXACT_MASS>
659.861371

> <PUBCHEM_MOLECULAR_FORMULA>
C6H18O24P6

> <PUBCHEM_MOLECULAR_WEIGHT>
660.035292

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

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

> <PUBCHEM_CACTVS_TPSA>
401

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
659.861371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$