Ketcher 07081611502D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
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    1.1954   -2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -1.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -2.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395    2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485    3.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    1.9176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    0.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    2.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  3 12  1  0     0  0
  4  5  1  0     0  0
 10  4  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  8  7  1  0     0  0
  8  9  1  0     0  0
 10 11  2  0     0  0
 10 13  1  0     0  0
 11 12  1  0     0  0
 13 14  2  0     0  0
 13 18  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 15 21  1  0     0  0
 16 17  1  0     0  0
 16 20  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 22  1  0     0  0
M  END
> <ID>
CHEBI:90529

> <NAME>
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol

> <DEFINITION>
A member of the class of 1,2-benzoxazoles carrying 2,4-dihydroxy-4-chlorophenyl and (2-morpholin-4-ylethyl)amino substituents at positions 3 and 5 respectively.

> <STAR>
3

> <IUPAC_NAME>
4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2-benzoxazol-3-yl)benzene-1,3-diol

> <FORMULA>
C19H20ClN3O4

> <MASS>
389.833

> <MONOISOTOPIC_MASS>
389.11423

> <CHARGE>
0

> <SMILES>
C1=CC2=C(C=C1NCCN3CCOCC3)C(=NO2)C4=CC(=C(C=C4O)O)Cl

> <INCHI>
InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2

> <INCHIKEY>
JLIRVZVVCCIAKG-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
15772863

> <DRUGBANK_ACCESSION>
DB07601

> <PDBECHEM_ACCESSION>
CXZ

> <PUBMED_CITATION>
18197612

$$$$