Marvin  12121210422D          

 17 16  0  0  0  0            999 V2000
   10.0546   -5.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7558   -5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0546   -4.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532   -5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572   -5.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7558   -6.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532   -4.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6107   -5.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1998   -5.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6107   -4.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1998   -6.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9010   -5.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094   -3.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668   -4.4107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655   -3.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -4.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131   -3.9410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <ID>
CHEBI:71428

> <NAME>
procarbazine hydrochloride

> <DEFINITION>
A hydrochloride obtained by combining procarbazine with one equivalent of hydrochloric acid. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8433

> <SYNONYM>
procarbazine monohydrochloride; Procarbazine HCl; N-Isopropyl-p-(2-methylhydrazinomethyl)benzamide hydrochloride; N-Isopropyl-alpha-(2-methylhydrazino)-p-toluamide hydrochloride; 2-(p-(Isopropylcarbamoyl)benzyl)-1-methylhydrazine hydrochloride; 1-Methyl-2-p-(isopropylcarbamoyl)benzohydrazine hydrochloride; 1-Methyl-2-(p-isopropylcarbamoylbenzyl)hydrazine hydrochloride; 1-(p-Isopropylcarbamoylbenzyl)-2-methylhydrazine hydrochloride

> <IUPAC_NAME>
N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]benzamide hydrochloride

> <FORMULA>
C12H20ClN3O

> <MASS>
257.76000

> <MONOISOTOPIC_MASS>
257.12949

> <CHARGE>
0

> <SMILES>
Cl.CNNCc1ccc(cc1)C(=O)NC(C)C

> <INCHI>
InChI=1S/C12H19N3O.ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H

> <INCHIKEY>
DERJYEZSLHIUKF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
366-70-1

> <REAXYS_REGISTRY_NUMBER>
4024454

> <CHEMIDPLUS>
366-70-1

> <DRUGBANK_ACCESSION>
DB01168

> <KEGG_COMPOUND_ACCESSION>
C07376

> <KEGG_DRUG_ACCESSION>
D00478

> <PUBMED_CITATION>
1097949; 1209725; 16690522; 20412004; 21603918; 21863086; 2607014; 2747729; 3079944; 3185586; 323527; 3687991; 3838228; 4927302; 62854; 641741; 7022795; 713008; 7380952; 7384804; 7416483; 792579; 843152

$$$$