Marvin  09081300002D          

 18 18  0  0  0  0            999 V2000
    5.2805   -7.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -7.8744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -6.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -6.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -5.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -7.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -7.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805   -6.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -6.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095   -6.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238   -6.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -7.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528   -7.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -6.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528   -6.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528   -5.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673   -4.9870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4238   -5.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  1  2  0  0  0  0
  6  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
  8  1  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  2  0  0  0  0
 11 14  1  0  0  0  0
 14 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:75270

> <NAME>
nimustine

> <DEFINITION>
An organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-amino-2-methylpyrimidin-5-ylmethyl] group. An antineoplastic agent especially effective against malignant brain tumors.

> <STAR>
3

> <SYNONYM>
3-(4-Amino-2-methyl-5-pyrimidinyl)methyl-1-(2-chloroethyl)-1-nitrosourea; 1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea

> <IUPAC_NAME>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea

> <INN>
nimustinum; nimustine; nimustine; nimustina

> <FORMULA>
C9H13ClN6O2

> <MASS>
272.69200

> <MONOISOTOPIC_MASS>
272.07885

> <CHARGE>
0

> <SMILES>
Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1

> <INCHI>
InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)

> <INCHIKEY>
VFEDRRNHLBGPNN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
42471-28-3

> <REAXYS_REGISTRY_NUMBER>
685903

> <CHEMIDPLUS>
42471-28-3

> <KEGG_DRUG_ACCESSION>
D08276

> <WIKIPEDIA_ACCESSION>
Nimustine

> <PUBMED_CITATION>
21420247; 23106822; 23228988; 23578789; 23651604; 23912878

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