Ketcher 11121514192D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    6.8983   -3.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646   -4.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -5.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983   -5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983   -6.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324   -4.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -5.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -3.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -3.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964   -4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2284   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3625   -5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2284   -4.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664   -2.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -6.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960   -6.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -6.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945   -5.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945   -6.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604   -4.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0     0  0
  1  2  1  0     0  0
  9  7  1  0     0  0
  7  5  1  0     0  0
  5  3  1  0     0  0
  3  2  1  0     0  0
  2 11  1  6     0  0
  3  4  1  6     0  0
  5  6  1  1     0  0
  7  8  1  6     0  0
  9 10  1  1     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 16  2  0     0  0
 11 12  1  0     0  0
 10 18  1  0     0  0
 17 15  1  0     0  0
 20 19  2  0     0  0
 21 19  1  0     0  0
  4 19  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 17 22  1  0     0  0
M  CHG  2  22   1  23  -1
M  END
> <ID>
CHEBI:90341

> <NAME>
4-nitrophenyl N-acetyl-alpha-D-glucosaminide

> <DEFINITION>
An N-acetyl-α-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group.

> <STAR>
3

> <SYNONYM>
p-nitrophenyl N-acetyl-alpha-D-glucosaminide; p-nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucoside; 4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucoside; 4'-Nitrophenyl-2-acetamido-2-deoxy-alpha-D-glucopyranoside

> <IUPAC_NAME>
4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside

> <FORMULA>
C14H18N2O8

> <MASS>
342.302

> <MONOISOTOPIC_MASS>
342.10632

> <CHARGE>
0

> <SMILES>
O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C=CC(=CC2)[N+]([O-])=O)NC(=O)C)O)O)CO

> <INCHI>
InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1

> <INCHIKEY>
OMRLTNCLYHKQCK-KSTCHIGDSA-N

> <CAS_REGISTRY_NUMBER>
10139-02-3

> <REAXYS_REGISTRY_NUMBER>
1269349

> <CHEMIDPLUS>
10139-02-3

$$$$