Ketcher 09172409422D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   10.5021  -13.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3116  -14.2682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8103  -12.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201  -13.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8104  -12.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5513  -13.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3442  -14.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8076  -13.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0714  -13.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3125  -15.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1789  -15.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0446  -15.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1798  -16.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  5  4  2  0     0  0
  7  6  1  0     0  0
  8  6  2  0     0  0
  1  6  1  0     0  0
  4  9  1  0     0  0
  2 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 11 13  1  0     0  0
M  CHG  2   6   1   7  -1
M  END
> <ID>
CHEBI:140628

> <NAME>
secnidazole

> <DEFINITION>
A C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 2-hydroxypropyl and methyl groups, respectively. It is a drug used for the treatment of trichomoniasis caused by Trichomonas vaginalis.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:94433

> <SYNONYM>
SYM-1219; RP-14539; RP 14539; PM-185184; 1-(2-methyl-5-nitro-1-imidazolyl)-2-propanol

> <IUPAC_NAME>
1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol

> <INN>
secnidazolum; secnidazole; secnidazole; secnidazol

> <BRAND_NAME>
Solosec; Secnidal; Flagentyl

> <FORMULA>
C7H11N3O3

> <MASS>
185.183

> <MONOISOTOPIC_MASS>
185.08004

> <CHARGE>
0

> <SMILES>
CC(O)CN1C(C)=NC=C1[N+]([O-])=O

> <INCHI>
InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3

> <INCHIKEY>
KPQZUUQMTUIKBP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3366-95-8

> <REAXYS_REGISTRY_NUMBER>
612717

> <CHEMIDPLUS>
3366-95-8

> <DRUGBANK_ACCESSION>
DB12834

> <KEGG_DRUG_ACCESSION>
D07353

> <LINCS_ACCESSION>
LSM-5131

> <WIKIPEDIA_ACCESSION>
Secnidazole

> <PUBMED_CITATION>
27744624; 28337876; 28372197; 28697102; 28967984; 29323627; 29327947; 29635264; 29684664; 29999997; 31414782; 31499401; 31638955; 31643547; 33482314; 33625354; 34392726; 34835458; 35153156; 35642509; 36680834; 36730040; 37550019; 38040098

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