122331
  -OEChem-05122414022D

 26 27  0     1  0  0  0  0  0999 V2000
    6.6648    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739   -0.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739    0.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2250    1.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -1.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403   -0.3356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
 12  4  1  1  0  0  0
  4 22  1  0  0  0  0
 13  5  1  6  0  0  0
  5 23  1  0  0  0  0
 14  6  1  6  0  0  0
  6 24  1  0  0  0  0
 15  7  1  1  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  1  0  0  0
 11 13  1  0  0  0  0
 11 17  1  1  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122331

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgAAAAAGgAACCAACBSggAIAAAAAAxAAQAAAAIAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAAHAYAQAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,4R,5S,6S,7R,7aS)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,4R,5S,6S,7R,7aS)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>,7<I>R</I>,7<I>a</I><I>S</I>)-2-hydroxy-2-oxo-3<I>a</I>,4,5,6,7,7<I>a</I>-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol

> <PUBCHEM_IUPAC_NAME>
(3aR,4R,5S,6S,7R,7aS)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,4R,5S,6S,7R,7aS)-2-oxidanyl-2-oxidanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,4R,5S,6S,7R,7aS)-2-hydroxy-2-keto-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SXHMVNXROAUURW-FTYOSCRSSA-N

> <PUBCHEM_XLOGP3_AA>
-3.8

> <PUBCHEM_EXACT_MASS>
242.01915430

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
242.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(C2C(C1O)OP(=O)(O2)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)OP(=O)(O2)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.01915430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  16  5
11  17  5
12  4  5
13  5  6
14  6  6
15  7  5

$$$$