Marvin  12100811392D          

 12 12  0  0  0  0            999 V2000
    1.1196    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -0.5304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0238   -0.1179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7382   -0.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
  7 12  1  6  0  0  0
M  END
> <ID>
CHEBI:51209

> <NAME>
pseudoephedrine

> <DEFINITION>
A member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is replaced by a methyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44

> <SYNONYM>
trans-Ephedrine; psi-ephedrine; Psi-ephedrine; Psi-ephedrin; Pseudoephedrine D-form; Pseudoephedrine; L-(+)-Pseudoephedrine; L(+)-psi-Ephedrine; Isoephedrine; d-psi-Ephedrine; d-psi-2-Methylamino-1-phenyl-1-propanol; d-Pseudoephedrine; d-Isoephedrine; 2-(Methylamino)-1-phenyl-1-propanol; (1S,2S)-Pseudoephedrine; (1S,2S)-(+)-Pseudoephedrine; (+)-threo-Ephedrine; (+)-psi-Ephedrine; (+)-Pseudoephedrine; (+)-(1S,2S)-Pseudoephedrine; (+) threo-2-(methylamino)-1-phenyl-1-propanol

> <IUPAC_NAME>
(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol

> <INN>
pseudoephedrinum; pseudoephedrine; pseudoephedrine; pseudoefedrina

> <FORMULA>
C10H15NO

> <MASS>
165.23224

> <MONOISOTOPIC_MASS>
165.11536

> <CHARGE>
0

> <SMILES>
CN[C@@H](C)[C@@H](O)c1ccccc1

> <INCHI>
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1

> <INCHIKEY>
KWGRBVOPPLSCSI-WCBMZHEXSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2414132

> <CAS_REGISTRY_NUMBER>
90-82-4

> <REAXYS_REGISTRY_NUMBER>
2414132

> <CHEMIDPLUS>
90-82-4

> <DRUGBANK_ACCESSION>
DB00852

> <KEGG_COMPOUND_ACCESSION>
C02765

> <KEGG_DRUG_ACCESSION>
D08449

> <KNAPSACK_ACCESSION>
C00031097

> <LINCS_ACCESSION>
LSM-3885

> <METACYC_ACCESSION>
CPD-9954

> <NIST_CHEMISTRY_WEBBOOK>
90-82-4

> <WIKIPEDIA_ACCESSION>
Pseudoephedrine

> <PUBMED_CITATION>
11153535; 12199969; 15532139; 16410207; 16531903; 16965375; 17230461; 17316256; 26708626; 26762956; 26888635; 27168748; 27179610

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