Marvin  05071315362D          

 34 38  0  0  0  0            999 V2000
   18.9601  -10.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157  -11.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1055  -12.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9585  -13.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8030  -12.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8131  -11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956  -15.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6464  -14.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6559  -13.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7914  -16.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6450  -17.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4955  -16.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5054  -15.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2624  -10.5433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6406  -18.4910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5071  -12.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3540  -13.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2115  -12.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2087  -11.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3660  -10.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3661   -9.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2230   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0657   -9.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0657  -10.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2232   -7.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074   -6.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698   -6.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1557   -6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709   -5.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8958   -5.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6840   -4.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3824   -4.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9672   -5.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8537   -6.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
M  END
> <ID>
CHEBI:8212

> <NAME>
pimozide

> <DEFINITION>
A member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-fluorophenyl)butyl group.

> <STAR>
3

> <SYNONYM>
pimozide; Pimozide

> <IUPAC_NAME>
1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

> <INN>
pimozidum; pimozide; pimozide; pimozida

> <BRAND_NAME>
Orap; Opiran; Neoperidole; Halomonth

> <FORMULA>
C28H29F2N3O

> <MASS>
461.54620

> <MONOISOTOPIC_MASS>
461.22787

> <CHARGE>
0

> <SMILES>
Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1

> <INCHI>
InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)

> <INCHIKEY>
YVUQSNJEYSNKRX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
729089

> <CAS_REGISTRY_NUMBER>
2062-78-4

> <REAXYS_REGISTRY_NUMBER>
729089

> <CHEMIDPLUS>
2062-78-4

> <DRUGBANK_ACCESSION>
DB01100

> <KEGG_COMPOUND_ACCESSION>
C07566

> <KEGG_DRUG_ACCESSION>
D00560

> <LINCS_ACCESSION>
LSM-2001

> <NIST_CHEMISTRY_WEBBOOK>
2062-78-4

> <WIKIPEDIA_ACCESSION>
Pimozide

$$$$