440996
  -OEChem-05302104232D

 35 35  0     1  0  0  0  0  0999 V2000
    2.8660    1.8450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    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
    3.7320    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -1.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    2.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 12  3  1  1  0  0  0
  3 28  1  0  0  0  0
 14  4  1  6  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 13 11  1  6  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  1  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440996

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPAIAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCCAACDzxgAcCCALABxAIQAEQEIAAAAAAAAAAAIAIAAATEAIAgAAHQAAHFgCXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxy-2-oxanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-acetamido-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BRGMHAYQAZFZDJ-RTRLPJTCSA-N

> <PUBCHEM_XLOGP3_AA>
-4.2

> <PUBCHEM_EXACT_MASS>
301.05626809

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16NO9P

> <PUBCHEM_MOLECULAR_WEIGHT>
301.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.05626809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  11  6
15  17  5
12  3  5
14  4  6
16  5  3

$$$$
