Marvin  03161011492D          

 30 33  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    4.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    4.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4 15  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 14 10  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <ID>
CHEBI:5123

> <NAME>
fluphenazine

> <DEFINITION>
A member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position.

> <STAR>
3

> <SYNONYM>
Triflumethazine; Fluphenazine; Fluorphenazine; Fluorophenazine; Fluorfenazine; flufenazina; 4-(3-(2-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol; 4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol; 4-(3-(-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol; 2-(trifluoromethyl)-10-(3-(1-(beta-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine; 2-(4-(3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl)-1-piperazinyl)ethanol; 10-(3-(2-hydroxyethyl)piperazinopropyl)-2-(trifluoromethyl)phenothiazine; 10-(3'-(4''-(beta-hydroxyethyl)-1''-piperazinyl)-propyl)-3-trifluoromethylphenothiazine; 1-(2-hydroxyethyl)-4-(3-(trifluoromethyl-10-phenothiazinyl)propyl)-piperazine

> <IUPAC_NAME>
2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol

> <INN>
fluphenazinum; fluphenazine

> <FORMULA>
C22H26F3N3OS

> <MASS>
437.52200

> <MONOISOTOPIC_MASS>
437.17487

> <CHARGE>
0

> <SMILES>
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1

> <INCHI>
InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2

> <INCHIKEY>
PLDUPXSUYLZYBN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
61643

> <CAS_REGISTRY_NUMBER>
69-23-8

> <GMELIN_REGISTRY_NUMBER>
1231182

> <REAXYS_REGISTRY_NUMBER>
61643

> <CHEMIDPLUS>
69-23-8

> <DRUGBANK_ACCESSION>
DB00623

> <KEGG_COMPOUND_ACCESSION>
C07010

> <KEGG_DRUG_ACCESSION>
D07977

> <LINCS_ACCESSION>
LSM-3226

> <NIST_CHEMISTRY_WEBBOOK>
69-23-8

> <WIKIPEDIA_ACCESSION>
Fluphenazine

> <PUBMED_CITATION>
13950763; 16117689; 1650428; 16839522; 25595294; 5128930

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