Marvin  12070913182D          

 28 32  0  0  0  0            999 V2000
   -2.2807    7.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    7.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058    5.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    4.8768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    4.3919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    4.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    4.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968    4.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    4.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    3.6393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    3.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968    3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    3.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    3.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755    1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465    1.9894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    3.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745    2.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    2.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 20 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 26 19  1  0  0  0  0
 19 23  2  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <ID>
CHEBI:10119

> <NAME>
ziprasidone

> <DEFINITION>
A piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms.

> <STAR>
3

> <SYNONYM>
Ziprasidone

> <IUPAC_NAME>
5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one

> <INN>
ziprasidonum; ziprasidone; ziprasidone; ziprasidona

> <FORMULA>
C21H21ClN4OS

> <MASS>
412.93600

> <MONOISOTOPIC_MASS>
412.11246

> <CHARGE>
0

> <SMILES>
Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12

> <INCHI>
InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)

> <INCHIKEY>
MVWVFYHBGMAFLY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
6669199

> <CAS_REGISTRY_NUMBER>
146939-27-7

> <CHEMIDPLUS>
146939-27-7

> <DRUGBANK_ACCESSION>
DB00246

> <KEGG_COMPOUND_ACCESSION>
C07568

> <KEGG_DRUG_ACCESSION>
D08687

> <LINCS_ACCESSION>
LSM-5433

> <WIKIPEDIA_ACCESSION>
Ziprasidone

$$$$