Marvin  01171211442D          

 20 21  0  0  0  0            999 V2000
   13.7060  -23.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7060  -23.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9915  -22.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9916  -24.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771  -23.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771  -23.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1350  -23.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4204  -21.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4205  -23.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7060  -22.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8495  -23.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5640  -23.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4204  -21.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7059  -20.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9915  -21.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9915  -21.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2784  -23.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9929  -23.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7074  -23.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9929  -22.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14 13  2  0  0  0  0
 10  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <ID>
CHEBI:63596

> <NAME>
5-[(1-phenylcyclohexyl)amino]pentanoic acid

> <DEFINITION>
A fatty acid derivative consisting of valeric acid substituted at C-5 with an N-(1-phenylcyclohexyl)amino group.

> <STAR>
3

> <SYNONYM>
PCHP; 5-Pchap; 5-[N-(1'-phenylcyclohexyl)amino]pentanoic acid; 5-(1-Phenylcyclohexylamino)valeric acid

> <IUPAC_NAME>
5-[(1-phenylcyclohexyl)amino]pentanoic acid

> <FORMULA>
C17H25NO2

> <MASS>
275.38590

> <MONOISOTOPIC_MASS>
275.18853

> <CHARGE>
0

> <SMILES>
OC(=O)CCCCNC1(CCCCC1)c1ccccc1

> <INCHI>
InChI=1S/C17H25NO2/c19-16(20)11-5-8-14-18-17(12-6-2-7-13-17)15-9-3-1-4-10-15/h1,3-4,9-10,18H,2,5-8,11-14H2,(H,19,20)

> <INCHIKEY>
RZGZMLICFFEUIQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
77160-83-9

> <REAXYS_REGISTRY_NUMBER>
5282428

> <CHEMIDPLUS>
77160-83-9

> <PUBMED_CITATION>
8371148

$$$$