Marvin  02200814162D          

 22 24  0  0  0  0            999 V2000
    9.5326   -9.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357   -9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2427   -8.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9881   -8.0807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3607   -9.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334   -8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8990   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216   -7.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349   -8.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -8.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490   -9.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6857   -9.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3068   -8.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   -8.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3545   -7.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8412   -9.1158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1599  -10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318  -10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9177  -11.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896  -11.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755  -10.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755  -12.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
 10 16  1  0  0  0  0
  1 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
 20 22  1  0  0  0  0
M  END
> <ID>
CHEBI:32316

> <NAME>
zotepine

> <STAR>
3

> <SYNONYM>
zotepine; 2-Chloro-11-(2-(dimethylamino)ethoxy)dibenzo(b,f)thiepin; 2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-thiepin

> <IUPAC_NAME>
2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine

> <INN>
zotepinum; zotepine; zotepina

> <BRAND_NAME>
Setous; Lodopin

> <FORMULA>
C18H18ClNOS

> <MASS>
331.86036

> <MONOISOTOPIC_MASS>
331.07976

> <CHARGE>
0

> <SMILES>
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12

> <INCHI>
InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

> <INCHIKEY>
HDOZVRUNCMBHFH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1435710

> <CAS_REGISTRY_NUMBER>
26615-21-4

> <CHEMIDPLUS>
26615-21-4

> <KEGG_DRUG_ACCESSION>
D01321

> <LINCS_ACCESSION>
LSM-6636

> <NIST_CHEMISTRY_WEBBOOK>
26615-21-4

$$$$