Marvin  01261211582D          

 26 26  0  0  0  0            999 V2000
    6.3498  -10.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624  -10.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7750  -10.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876  -10.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002  -10.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129  -10.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255  -10.4217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3381  -10.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0408  -10.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7534  -10.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129  -11.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624  -11.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334  -10.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298  -11.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208  -10.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134  -12.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045  -10.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008  -11.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845  -12.0589    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7719  -11.6431    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4807  -12.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4697  -10.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1823  -10.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8987  -10.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6113  -10.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9024   -9.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
  1 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 18 19  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <ID>
CHEBI:63747

> <NAME>
6-{[5-(p-nitrophenoxy)-5-oxopentanoyl]amino}hexanoic acid

> <DEFINITION>
A monocarboxylic acid amide  compound having an N-(5-carboxypentyl) substituent and a C-[4-(4-nitrophenoxy)-4-oxobutyl)] substituent.

> <STAR>
3

> <SYNONYM>
nP-E1; 4-nitrophenyl 5-[(5-carboxypentyl)amino]-5-oxopentanoate

> <IUPAC_NAME>
6-{[5-(4-nitrophenoxy)-5-oxopentanoyl]amino}hexanoic acid

> <FORMULA>
C17H22N2O7

> <MASS>
366.36580

> <MONOISOTOPIC_MASS>
366.14270

> <CHARGE>
0

> <SMILES>
OC(=O)CCCCCNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O

> <INCHI>
InChI=1S/C17H22N2O7/c20-15(18-12-3-1-2-6-16(21)22)5-4-7-17(23)26-14-10-8-13(9-11-14)19(24)25/h8-11H,1-7,12H2,(H,18,20)(H,21,22)

> <INCHIKEY>
JKKVVRPNOCMQNY-UHFFFAOYSA-N

> <PUBMED_CITATION>
9826512

$$$$