Marvin  03170913052D          

 17 17  0  0  0  0            999 V2000
    9.3221  -18.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750  -18.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221  -17.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110  -18.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7861  -18.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750  -19.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110  -16.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999  -18.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4972  -18.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999  -17.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2501  -18.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470  -16.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9612  -18.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6723  -18.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9612  -19.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4252  -18.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6723  -19.7523    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <ID>
CHEBI:8430

> <NAME>
procaine

> <DEFINITION>
A benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol.

> <STAR>
3

> <SYNONYM>
Vitamin H3; Procaine; p-Aminobenzoic acid 2-diethylaminoethyl ester; novocaine; beta-(diethylamino)ethyl p-aminobenzoate; beta-(diethylamino)ethyl 4-aminobenzoate; 4-aminobenzoic acid 2-diethylaminoethyl ester; 2-Diethylaminoethyl p-aminobenzoate

> <IUPAC_NAME>
2-(diethylamino)ethyl 4-aminobenzoate

> <INN>
procainum; procaine; procaina

> <FORMULA>
C13H20N2O2

> <MASS>
236.31010

> <MONOISOTOPIC_MASS>
236.15248

> <CHARGE>
0

> <SMILES>
CCN(CC)CCOC(=O)c1ccc(N)cc1

> <INCHI>
InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

> <INCHIKEY>
MFDFERRIHVXMIY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
913480

> <CAS_REGISTRY_NUMBER>
59-46-1

> <REAXYS_REGISTRY_NUMBER>
913480

> <CHEMIDPLUS>
59-46-1

> <DRUGBANK_ACCESSION>
DB00721

> <KEGG_COMPOUND_ACCESSION>
C07375

> <KEGG_DRUG_ACCESSION>
D08422

> <LINCS_ACCESSION>
LSM-5396

> <NIST_CHEMISTRY_WEBBOOK>
59-46-1

> <WIKIPEDIA_ACCESSION>
Procaine

> <PUBMED_CITATION>
12941824; 15687733; 19669330; 19885602; 23254173; 23600203; 23718080; 23962059; 24005047; 6784593

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