Marvin  08050810552D          

 26 29  0  0  0  0            999 V2000
   -1.2009   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    3.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -2.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -0.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -3.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -0.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    1.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    3.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    0.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 21  1  0  0  0  0
  1 21  1  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 13 12  1  0  0  0  0
  6 19  1  0  0  0  0
 12 19  1  0  0  0  0
 23  7  1  0  0  0  0
 23 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 24  1  0  0  0  0
 24  9  1  0  0  0  0
  9 10  1  0  0  0  0
 24 11  1  0  0  0  0
 13 15  2  0  0  0  0
 14 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  2  0  0  0  0
 21 25  1  0  0  0  0
 25 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <ID>
CHEBI:8247

> <NAME>
pirenzepine

> <STAR>
3

> <SYNONYM>
11-((4-Methyl-1-piperazinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one

> <IUPAC_NAME>
11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one

> <INN>
pirenzepinum; pirenzepine; pirenzepine; pirenzepina

> <FORMULA>
C19H21N5O2

> <MASS>
351.40230

> <MONOISOTOPIC_MASS>
351.16952

> <CHARGE>
0

> <SMILES>
CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12

> <INCHI>
InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)

> <INCHIKEY>
RMHMFHUVIITRHF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
628987

> <CAS_REGISTRY_NUMBER>
28797-61-7

> <CHEMIDPLUS>
28797-61-7

> <DRUGBANK_ACCESSION>
DB00670

> <KEGG_COMPOUND_ACCESSION>
C07508

> <KEGG_DRUG_ACCESSION>
D08389

> <LINCS_ACCESSION>
LSM-4001

$$$$