Marvin  01071014092D          

 34 38  0  0  0  0            999 V2000
   15.3357   -9.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0012  -10.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6701  -10.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3357   -9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7542  -11.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8073  -10.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9240  -11.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9532  -10.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0491   -8.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3099  -11.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3665  -10.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2363  -10.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0491   -7.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7661   -9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1161  -11.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2363  -11.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5262  -10.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7661   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4797   -8.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5262  -11.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8093  -10.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4797   -7.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8093  -11.2961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1931   -7.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1026  -11.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822  -11.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755  -11.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858  -12.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552  -11.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757  -12.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486  -11.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555  -12.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453  -12.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249  -12.5928    0.0000 C   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  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5  7  1  0  0  0  0
 11 15  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <ID>
CHEBI:2896

> <NAME>
astemizole

> <DEFINITION>
A piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position.

> <STAR>
3

> <SYNONYM>
Astemison; 1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole; 1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole

> <IUPAC_NAME>
1-(4-fluorobenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine

> <INN>
astemizolum; astemizole; astemizol

> <FORMULA>
C28H31FN4O

> <MASS>
458.57030

> <MONOISOTOPIC_MASS>
458.24819

> <CHARGE>
0

> <SMILES>
COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1

> <INCHI>
InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)

> <INCHIKEY>
GXDALQBWZGODGZ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4830190

> <CAS_REGISTRY_NUMBER>
68844-77-9

> <CHEMIDPLUS>
68844-77-9

> <DRUGBANK_ACCESSION>
DB00637

> <KEGG_COMPOUND_ACCESSION>
C06832

> <KEGG_DRUG_ACCESSION>
D00234

> <LINCS_ACCESSION>
LSM-5502

$$$$