Ketcher 07301515222D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:46081

> <NAME>
fluconazole

> <DEFINITION>
A member of the class of  triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46079; CHEBI:5099

> <SYNONYM>
fluconazole; Elazor; 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL; 2,4-difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol

> <IUPAC_NAME>
2-(2,4-difluorophenyl)-1,3-bis-(1H-1,2,4-triazol-1-yl)propan-2-ol

> <INN>
fluconazolum; fluconazole; fluconazole; fluconazol

> <BRAND_NAME>
Triflucan; Diflucan; Biozole

> <FORMULA>
C13H12F2N6O; C13H12F2N6O

> <MASS>
306.27080

> <MONOISOTOPIC_MASS>
306.10407

> <CHARGE>
0

> <SMILES>
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F

> <INCHI>
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

> <INCHIKEY>
RFHAOTPXVQNOHP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4269710

> <CAS_REGISTRY_NUMBER>
86386-73-4

> <REAXYS_REGISTRY_NUMBER>
7311650

> <CHEMIDPLUS>
86386-73-4

> <DRUGBANK_ACCESSION>
DB00196

> <KEGG_DRUG_ACCESSION>
D00322

> <LINCS_ACCESSION>
LSM-2106

> <PDBECHEM_ACCESSION>
TPF

> <WIKIPEDIA_ACCESSION>
Fluconazole

> <PUBMED_CITATION>
11366931; 16822276; 23171950; 23793863

$$$$