Ketcher 04142015552D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
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   13.7167  -15.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0562  -18.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3766  -14.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0514  -19.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
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  7  2  2  0     0  0
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  9  3  1  0     0  0
  8  3  1  0     0  0
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  9  5  1  0     0  0
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 18 16  2  0     0  0
 18 17  1  0     0  0
M  END
> <ID>
CHEBI:6754

> <NAME>
pethidine

> <DEFINITION>
A piperidinecarboxylate ester that is piperidine which is substituted by a methyl group at position 1 and by phenyl and ethoxycarbonyl groups at position 4. It is an analgesic which is used for the treatment of moderate to severe pain, including postoperative pain and labour pain.

> <STAR>
3

> <SYNONYM>
phetidine; petydyna; pethidineter; pethidin; N-methyl-4-phenyl-4-carbethoxypiperidine; methyl phenylpiperidine carbonic acid ethyl ester; meperidine; meperidina; isonipecaine; isonipecaine; IDS-NP-001; ethyl 1-methyl-4-phenylisonipecotate; 1-methyl-4-phenylpiperidine-4-carboxylic acid ethyl ester; 1-methyl-4-phenylisonipecotic acid ethyl ester; 1-methyl-4-phenyl-4-piperidinecarboxylic acid ethyl ester

> <IUPAC_NAME>
ethyl 1-methyl-4-phenylpiperidine-4-carboxylate

> <INN>
petidina; pethidinum; pethidine; pethidine

> <BRAND_NAME>
Pethanol; Nemerol; Meperidol; Demerol

> <FORMULA>
C15H21NO2

> <MASS>
247.338

> <MONOISOTOPIC_MASS>
247.15723

> <CHARGE>
0

> <SMILES>
C1(C(=O)OCC)(CCN(CC1)C)C2=CC=CC=C2

> <INCHI>
InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3

> <INCHIKEY>
XADCESSVHJOZHK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
57-42-1

> <CHEMIDPLUS>
57-42-1

> <DRUGBANK_ACCESSION>
DB00454

> <KEGG_COMPOUND_ACCESSION>
C07128

> <KEGG_DRUG_ACCESSION>
D08343

> <NIST_CHEMISTRY_WEBBOOK>
57-42-1

> <WIKIPEDIA_ACCESSION>
Pethidine

> <PUBMED_CITATION>
27621675; 28666300; 29880084; 30115484; 30362203; 30386603; 30418234; 30487674; 30786304; 30902024; 30902579; 31001434; 31294134; 31319637; 31423145; 31486253; 31633090; 31874879; 32001961; 32214301

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