128419
  -OEChem-04162409572D

 34 34  0     1  0  0  0  0  0999 V2000
    3.3100   -2.2965    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    2.2035    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -2.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    0.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -1.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    2.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    3.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -2.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.7965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0420    0.7035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1760    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.2965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9081    0.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9081   -0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    1.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790   -1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -0.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -0.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.3235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790   -2.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110    0.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -1.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -3.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    3.3235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    3.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
 15  3  1  1  0  0  0
 16  4  1  1  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
 18  6  1  6  0  0  0
  6 28  1  0  0  0  0
 19  7  1  6  0  0  0
  7 29  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128419

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAMAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAAQAAAAIAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAAHAYAQAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1?,2-,3+,4?,5+,6-

> <PUBCHEM_IUPAC_INCHIKEY>
PUVHMWJJTITUGO-WJPCITMWSA-N

> <PUBCHEM_XLOGP3_AA>
-5.9

> <PUBCHEM_EXACT_MASS>
339.99604987

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14O12P2

> <PUBCHEM_MOLECULAR_WEIGHT>
340.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C@H]1([C@H](C([C@H]([C@@H](C1O)O)OP(=O)(O)O)O)OP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
214

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.99604987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
15  3  5
16  4  5
18  6  6
19  7  6

$$$$