24139
  -OEChem-02210611052D

 30 30  0     1  0  0  0  0  0999 V2000
    5.1350    0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  6  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  6  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  1  0  0  0
  4 19  1  0  0  0  0
  5  6  1  6  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
24139

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4csAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAHgAAAAAIEADxPAgACAIHgAAGwAIQAQAIAAAAEAAAAAAIgAAAEBMAAACAAAIHAEAHAJcAFg9w8AEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H

> <PUBCHEM_CACTVS_XLOGP>
-2.839

> <PUBCHEM_OPENEYE_MF>
C8H15NO6

> <PUBCHEM_OPENEYE_MW>
221.208

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

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

> <PUBCHEM_CACTVS_TPSA>
119.25

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
166661

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
007512176

> <PUBCHEM_SUBSTANCE_SYNONYM>
134-61-2
173382-53-1
2-Acetamido-2-deoxy-D-glucose
2-Acetamido-2-deoxyglucose
2-Acetamido-D-glucose
2-Acetylamino-2-deoxy-D-glucose
7132-76-5
7512-17-6
98632-70-3
AI3-51898
Acetylglucosamine
D-Glucose, 2-(acetylamino)-2-deoxy-
D-Glucose, 2-acetamido-2-deoxy-
EINECS 231-368-2
N-ACETYLGLUCOSAMINE
N-Acetyl-D-glucosamine
N-Acetyl-beta-D-glucosamine
NSC 400525
NSC 524344

> <PUBCHEM_GENERIC_REGISTRY_NAME>
134-61-2
173382-53-1
7132-76-5
7512-17-6
98632-70-3

> <PUBCHEM_XREF_EXT_ID>
007512176

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=007512176

> <PUBCHEM_CID_ASSOCIATIONS>
24139  1

> <PUBCHEM_BONDANNOTATIONS>
1  10  6
2  9  5
3  11  6
4  12  5
5  6  6

$$$$