Marvin  05081313342D          

 26 29  0  0  0  0            999 V2000
    2.3021   -9.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -9.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167  -10.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -9.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -9.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -8.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -7.7723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -7.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -7.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -6.1223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -5.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309   -4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -5.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -4.8849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135   -5.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461   -4.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -3.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656   -4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656   -3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907   -3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -3.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455  -10.2472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 25  2  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <ID>
CHEBI:9654

> <NAME>
trazodone

> <DEFINITION>
An N-arylpiperazine in which one nitrogen is substituted by a 3-chlorophenyl group, while the other is substituted by a 3-(3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propyl group.

> <STAR>
3

> <SYNONYM>
Trazodone; 2-(3-[4-(3-chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

> <IUPAC_NAME>
2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

> <INN>
trazodonum; trazodone; trazodona

> <FORMULA>
C19H22ClN5O

> <MASS>
371.86400

> <MONOISOTOPIC_MASS>
371.15129

> <CHARGE>
0

> <SMILES>
Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1

> <INCHI>
InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2

> <INCHIKEY>
PHLBKPHSAVXXEF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
628010

> <CAS_REGISTRY_NUMBER>
19794-93-5

> <CHEMIDPLUS>
19794-93-5

> <DRUGBANK_ACCESSION>
DB00656

> <KEGG_COMPOUND_ACCESSION>
C07156

> <KEGG_DRUG_ACCESSION>
D08626

> <LINCS_ACCESSION>
LSM-3580

> <NIST_CHEMISTRY_WEBBOOK>
19794-93-5

> <WIKIPEDIA_ACCESSION>
Trazodone

$$$$