Marvin  07131010472D          

 25 26  0  0  0  0            999 V2000
    7.1674   -5.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674   -6.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674   -4.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529   -5.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529   -6.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818   -6.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818   -5.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529   -3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818   -3.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0253   -4.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963   -4.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385   -5.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385   -6.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3108   -3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0253   -5.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397   -3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4542   -4.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240   -5.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240   -6.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3108   -6.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963   -6.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397   -5.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0252   -6.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397   -6.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4542   -6.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  2  0  0  0  0
  8  3  2  0  0  0  0
 10 14  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 19 18  1  0  0  0  0
  5  2  2  0  0  0  0
 19 13  2  0  0  0  0
  9 11  1  0  0  0  0
  3  9  1  0  0  0  0
  1  7  1  0  0  0  0
  1  3  1  0  0  0  0
 21 20  1  0  0  0  0
  6 21  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <ID>
CHEBI:247956

> <NAME>
cinchocaine

> <DEFINITION>
A monocarboxylic acid amide that is the 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4500

> <SYNONYM>
N-(2-(diethylamino)ethyl)-2-butoxycinchoninamide; dibucaine base; dibucaine; DIBUCAINE; Dibucaine; CINCHOCAINE; alpha-butyloxycinchoninic acid diethylethylenediamide; alpha-butyloxycinchoninic acid diethylethylenediamide; alpha-butyloxycinchonic acid-gamma-diethylethylenediamine; 2-N-butoxy-N-(2-diethylaminoethyl)cinchoninamide; 2-butoxyquinoline-4-carboxylic acid diethylaminoethylamide; 2-Butoxy-quinoline-4-carboxylic acid (2-diethylamino-ethyl)-amide; 2-butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide; 2-butoxy-N-(beta-diethylaminoethyl)cinchoninamide; 2-butoxy-N-(alpha-diethylaminoethyl)cinchoninamide; 2-butoxy-N-(2-(diethylamino)ethyl)cinchoninamide

> <IUPAC_NAME>
2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide

> <INN>
cincocainio; cinchocainum; cinchocaine

> <FORMULA>
C20H29N3O2

> <MASS>
343.46320

> <MONOISOTOPIC_MASS>
343.22598

> <CHARGE>
0

> <SMILES>
CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1

> <INCHI>
InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)

> <INCHIKEY>
PUFQVTATUTYEAL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
275489

> <CAS_REGISTRY_NUMBER>
85-79-0

> <REAXYS_REGISTRY_NUMBER>
275489

> <CHEMIDPLUS>
85-79-0

> <DRUGBANK_ACCESSION>
DB00527

> <KEGG_COMPOUND_ACCESSION>
C07879

> <KEGG_DRUG_ACCESSION>
D00733

> <LINCS_ACCESSION>
LSM-6018

> <NIST_CHEMISTRY_WEBBOOK>
85-79-0

> <WIKIPEDIA_ACCESSION>
Dibucaine

> <PUBMED_CITATION>
23953476; 2873227

$$$$