Ketcher 06011611222D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   19.0384   -6.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1723   -6.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1724   -7.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9044   -7.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5025   -8.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6365   -7.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7705   -9.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6366   -9.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7705   -8.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9044   -6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0385   -8.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5025   -9.4596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3686   -9.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5028  -11.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6366  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9046  -12.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0386  -11.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7706  -11.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9046  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9047   -9.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7706  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6366  -12.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0386  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9349  -13.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1247  -12.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4562  -12.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0     0  0
 10  4  2  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3 11  2  0     0  0
 11  4  1  0     0  0
  4  9  1  0     0  0
  6  9  1  0     0  0
  9  7  1  0     0  0
  5  6  1  0     0  0
  5 12  1  0     0  0
  7  8  1  0     0  0
  8 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 19  1  0     0  0
 22 19  1  0     0  0
 19 20  1  0     0  0
 17 22  1  0     0  0
 17 24  1  0     0  0
 20 18  1  0     0  0
 18 24  1  0     0  0
 20 21  2  0     0  0
 22 23  2  0     0  0
 24 25  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 28 27  1  0     0  0
M  END
> <ID>
CHEBI:3223

> <NAME>
buspirone

> <DEFINITION>
An azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N4 position.

> <STAR>
3

> <SYNONYM>
Buspirone; 8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione

> <IUPAC_NAME>
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

> <INN>
buspironum; buspirone; buspirone; buspirona

> <FORMULA>
C21H31N5O2

> <MASS>
385.504

> <MONOISOTOPIC_MASS>
385.24778

> <CHARGE>
0

> <SMILES>
C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O

> <INCHI>
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2

> <INCHIKEY>
QWCRAEMEVRGPNT-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
964904

> <CAS_REGISTRY_NUMBER>
36505-84-7

> <REAXYS_REGISTRY_NUMBER>
964904

> <CHEMIDPLUS>
36505-84-7

> <DRUGBANK_ACCESSION>
DB00490

> <KEGG_COMPOUND_ACCESSION>
C06861

> <KEGG_DRUG_ACCESSION>
D07593

> <LINCS_ACCESSION>
LSM-4105

> <WIKIPEDIA_ACCESSION>
Buspirone

> <PUBMED_CITATION>
15876901; 20825390; 26746121; 8638511

$$$$