Marvin  05071309212D          

 20 21  0  0  0  0            999 V2000
   10.7721   -4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7721   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4896   -4.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0549   -4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0515   -6.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4861   -6.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2035   -4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3444   -4.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0515   -6.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4861   -6.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2035   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9174   -4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -4.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7721   -7.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9140   -6.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6314   -4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9131   -4.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6314   -5.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178   -3.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6376   -3.2865    0.0000 C   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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 10 14  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <ID>
CHEBI:73410

> <NAME>
nisoxetine

> <DEFINITION>
A secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group.

> <STAR>
3

> <SYNONYM>
N-Methyl-gamma-(2-methylphenoxy)phenylpropanolamine; DL-N-Methyl-3-(o-methoxyphenoxy)-N-methyl-3-phenylpropylamine; 3-(o-Methoxyphenoxy)-N-methyl-3-phenylpropylamine; 3-(2-Methoxyphenoxy)-N-methyl-3-phenylpropylamine

> <IUPAC_NAME>
3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine

> <INN>
nisoxetinum; nisoxetine; nisoxetine; nisoxetina

> <FORMULA>
C17H21NO2

> <MASS>
271.35410

> <MONOISOTOPIC_MASS>
271.15723

> <CHARGE>
0

> <SMILES>
CNCCC(Oc1ccccc1OC)c1ccccc1

> <INCHI>
InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3

> <INCHIKEY>
ITJNARMNRKSWTA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
53179-07-0

> <REAXYS_REGISTRY_NUMBER>
2946689

> <CHEMIDPLUS>
57226-61-6

> <KEGG_DRUG_ACCESSION>
D05173

> <LINCS_ACCESSION>
LSM-1934

> <WIKIPEDIA_ACCESSION>
Nisoxetine

> <PUBMED_CITATION>
21933682; 22166377; 22781838; 22874414; 22889000; 23431425; 23597562

$$$$