CDK     0306170842

 27 28  0  0  0  0  0  0  0  0999 V2000
   20.4545   -9.7462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7919  -10.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5448  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559  -10.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9670  -10.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9670   -9.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781  -10.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781   -8.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3892  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3892   -9.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1003   -8.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1003   -7.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8114   -9.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8114   -7.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5225   -8.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5225   -8.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2336   -7.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0808  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3279  -10.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0808   -9.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3279  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168  -11.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639  -10.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528  -11.7540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1137   -9.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  9 10  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3  4  1  0  0  0  0 
 18 20  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 19  2  0  0  0  0 
  8 10  1  0  0  0  0 
 23 26  1  0  0  0  0 
 10 27  1  0  0  0  0 
M  END
> <ID>
CHEBI:31865

> <NAME>
Moperone hydrochloride

> <STAR>
2

> <SYNONYM>
Moperone hydrochloride

> <FORMULA>
C22H27ClFNO2; C22H26FNO2.HCl

> <MASS>
391.907

> <MONOISOTOPIC_MASS>
391.17143

> <CHARGE>
0

> <SMILES>
Cl.C(C(C=1C=CC(=CC1)F)=O)CCN2CCC(C=3C=CC(C)=CC3)(CC2)O

> <INCHI>
InChI=1S/C22H26FNO2.ClH/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18;/h4-11,26H,2-3,12-16H2,1H3;1H

> <INCHIKEY>
RJTOSFZZYBCYTM-UHFFFAOYSA-N

> <KEGG_DRUG_ACCESSION>
D01105

$$$$