2772144
  CDK     0512222200

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.8597   -2.0027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    1.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  1 11  1  0  0  0  0 
  2  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  2  9  1  0  0  0  0 
  3  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  4  9  2  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 15  2  0  0  0  0 
M  END
> <ID>
CHEBI:191681

> <NAME>
ID11614

> <STAR>
2

> <IUPAC_NAME>
3-piperazin-1-yl-1,2-benzothiazole

> <FORMULA>
C11H13N3S

> <MASS>
219.310

> <MONOISOTOPIC_MASS>
219.08302

> <CHARGE>
0

> <SMILES>
S1N=C(N2CCNCC2)C=3C1=CC=CC3

> <INCHI>
InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2

> <INCHIKEY>
KRDOFMHJLWKXIU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
87691-87-0

> <CHEMIDPLUS>
87691-87-0

$$$$