Ketcher 07192311592D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
   13.9246   -7.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9246   -8.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7907   -7.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7907   -9.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6567   -7.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6567   -8.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586   -7.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1926   -7.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1926   -8.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3266   -7.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7907   -6.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6567   -5.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5227   -6.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6568   -4.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3888   -5.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2548   -6.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1208   -5.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9868   -6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8528   -5.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7188   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7188   -7.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5849   -5.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  2  4  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  6  2  0     0  0
  1  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  8 10  1  0     0  0
  3 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 20 22  1  0     0  0
M  END
> <ID>
CHEBI:195436

> <NAME>
PRNH

> <STAR>
3

> <SYNONYM>
6-[[(2-isopropoxyphenyloxy)carbonyl]amino]hexanoic acid

> <IUPAC_NAME>
6-({[2-(propan-2-yloxy)phenoxy]carbonyl}amino)hexanoic acid

> <FORMULA>
C16H23NO5

> <MASS>
309.362

> <MONOISOTOPIC_MASS>
309.15762

> <CHARGE>
0

> <SMILES>
CC(C)OC1=C(OC(=O)NCCCCCC(O)=O)C=CC=C1

> <INCHI>
InChI=1S/C16H23NO5/c1-12(2)21-13-8-5-6-9-14(13)22-16(20)17-11-7-3-4-10-15(18)19/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,17,20)(H,18,19)

> <INCHIKEY>
CACDVLHTAYWFTO-UHFFFAOYSA-N

> <PUBMED_CITATION>
11170562

$$$$