Marvin  01140913272D          

 20 21  0  0  0  0            999 V2000
   -3.3847   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -1.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -1.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847   -1.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    1.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <ID>
CHEBI:51380

> <NAME>
doxylamine

> <STAR>
3

> <SYNONYM>
Phenyl-2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether; N,N-Dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)ethanamine; Doxilminio; Dossilamina; 2-Dimethylaminoethoxyphenylmethyl-2-picoline; 2-(alpha-(2-(Dimethylamino)ethoxy)-alpha-methylbenzyl)pyridine

> <IUPAC_NAME>
N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine

> <INN>
doxylaminum; doxylamine; doxylamine; doxilamina

> <FORMULA>
C17H22N2O

> <MASS>
270.36946

> <MONOISOTOPIC_MASS>
270.17321

> <CHARGE>
0

> <SMILES>
CN(C)CCOC(C)(c1ccccc1)c1ccccn1

> <INCHI>
InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3

> <INCHIKEY>
HCFDWZZGGLSKEP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
230379

> <CAS_REGISTRY_NUMBER>
469-21-6

> <CHEMIDPLUS>
469-21-6

> <DRUGBANK_ACCESSION>
DB00366

> <KEGG_DRUG_ACCESSION>
D07878

> <LINCS_ACCESSION>
LSM-1563

> <WIKIPEDIA_ACCESSION>
Doxylamine

$$$$