Marvin  01130914212D          

 27 30  0  0  0  0            999 V2000
   -2.4455   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  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
 20 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <ID>
CHEBI:51364

> <NAME>
zuclopenthixol

> <DEFINITION>
The (Z)-isomer of clopenthixol.

> <STAR>
3

> <SYNONYM>
(Z)-4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol

> <IUPAC_NAME>
2-{4-[(3Z)-3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol

> <INN>
zuclopentixol; zuclopenthixolum; zuclopenthixol; zuclopenthixol

> <FORMULA>
C22H25ClN2OS

> <MASS>
400.96548

> <MONOISOTOPIC_MASS>
400.13761

> <CHARGE>
0

> <SMILES>
OCCN1CCN(CC\C=C2\c3ccccc3Sc3ccc(Cl)cc23)CC1

> <INCHI>
InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-

> <INCHIKEY>
WFPIAZLQTJBIFN-DVZOWYKESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8447014

> <CAS_REGISTRY_NUMBER>
53772-83-1

> <CHEMIDPLUS>
53772-83-1

> <DRUGBANK_ACCESSION>
DB01624

> <KEGG_DRUG_ACCESSION>
D03556

$$$$