445063
  -OEChem-05302104232D

 40 40  0     1  0  0  0  0  0999 V2000
    5.1350   -0.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.1160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.1160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.3840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    3.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    3.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
 13  2  1  6  0  0  0
  2 30  1  0  0  0  0
 15  3  1  6  0  0  0
  3 33  1  0  0  0  0
 16  4  1  1  0  0  0
  4 34  1  0  0  0  0
 17  5  1  1  0  0  0
  5 35  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  8 18  2  0  0  0  0
  9 20  2  0  0  0  0
 11 10  1  1  0  0  0
 10 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445063

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCCALABgAIAAGQGAIAAAAAAAAAAIFIAAATEBIAgAQHQAAHFgCXAAH6+aeQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-acetamido-2,4-dihydroxy-6-[(1<I>R</I>,2<I>R</I>)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4S,5R,6R)-5-acetamido-2,4-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SQVRNKJHWKZAKO-PFQGKNLYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.5

> <PUBCHEM_EXACT_MASS>
309.10598118

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19NO9

> <PUBCHEM_MOLECULAR_WEIGHT>
309.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.10598118

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  10  5
12  23  5
13  2  6
15  3  6
16  4  5
17  5  5

$$$$
