Marvin  05071315142D          

 29 32  0  0  0  0            999 V2000
    8.9949  -19.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947  -18.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1470  -20.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427  -20.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467  -17.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8424  -17.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2990  -19.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904  -19.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2989  -18.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1466  -16.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902  -18.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4513  -20.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4510  -17.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4527  -16.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6048  -15.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570  -16.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6048  -14.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9091  -15.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570  -13.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9091  -14.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0603  -13.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0602  -12.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2011  -14.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2005  -15.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3519  -16.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5038  -15.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5046  -14.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3532  -13.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6469  -16.2552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  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  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 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
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <ID>
CHEBI:6123

> <NAME>
ketanserin

> <DEFINITION>
A member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[4-(p-fluorobenzoyl)piperidin-1-yl]ethyl group.

> <STAR>
3

> <SYNONYM>
Ketanserin; 3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione

> <IUPAC_NAME>
3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione

> <INN>
ketanserinum; ketanserine; ketanserina; ketanserin

> <FORMULA>
C22H22FN3O3

> <MASS>
395.42680

> <MONOISOTOPIC_MASS>
395.16452

> <CHARGE>
0

> <SMILES>
Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O

> <INCHI>
InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)

> <INCHIKEY>
FPCCSQOGAWCVBH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4913068

> <CAS_REGISTRY_NUMBER>
74050-98-9

> <REAXYS_REGISTRY_NUMBER>
4913068

> <CHEMIDPLUS>
74050-98-9

> <KEGG_COMPOUND_ACCESSION>
C07464

> <KEGG_DRUG_ACCESSION>
D02363

> <LINCS_ACCESSION>
LSM-3092

> <WIKIPEDIA_ACCESSION>
Ketanserin

> <PUBMED_CITATION>
11110040; 18574455; 18950618; 19058975; 20825390; 22091605; 2678304; 8583787

$$$$