96523
  -OEChem-02210611072D

 33 33  0     1  0  0  0  0  0999 V2000
    4.2690    0.8100    0.0000 C   0  0  2  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
    5.1350    0.3100    0.0000 C   0  0  2  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
    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    1.8100    0.0000 N   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
    6.0010    1.8100    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
    6.0010    0.8100    0.0000 O   0  0  0  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   -2.6900    0.0000 O   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
    6.8671    0.3100    0.0000 C   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
    5.1350    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
    3.7321    2.1200    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
    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
    5.1350   -3.3100    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
    6.5571   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.8469    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  7  1  1  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  6  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  1  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  1  0  0  0
  5 20  1  0  0  0  0
  6 13  1  6  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
96523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4cuAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAHgAAAAAIEADxPAgACAIHgAAGwAIQAQAIAAAAEAAAAAAIgAAAEBMAAACAAAIHAEAnAJcAFg9w8AEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1/f/h10H

> <PUBCHEM_CACTVS_XLOGP>
-2.132

> <PUBCHEM_OPENEYE_MF>
C9H17NO6

> <PUBCHEM_OPENEYE_MW>
235.234

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1OC)CO)O)O

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

> <PUBCHEM_CACTVS_TPSA>
108.25

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
673727

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
006082048

> <PUBCHEM_SUBSTANCE_SYNONYM>
6082-04-8
Methyl-2-acetamido-2-deoxy-D-glucopyranoside
Methyl-N-acetylglucosamine
NSC 77914
alpha-D-Glucopyranoside, methyl 2-(acetylamino)-2-deoxy-

> <PUBCHEM_GENERIC_REGISTRY_NAME>
6082-04-8

> <PUBCHEM_XREF_EXT_ID>
006082048

> <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=006082048

> <PUBCHEM_CID_ASSOCIATIONS>
96523  1

> <PUBCHEM_BONDANNOTATIONS>
1  7  5
2  10  6
3  12  5
5  11  5
6  13  6

$$$$