Marvin  02261012232D          

 33 36  0  0  0  0            999 V2000
   14.2973  -10.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0122  -10.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973  -11.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5823  -10.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238  -10.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0054   -9.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5823  -11.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0054  -11.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8708  -10.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4422  -10.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238   -8.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8674  -11.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169  -11.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1593  -10.1446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4799   -9.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2259  -10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4249  -11.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478  -10.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7436   -9.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5681   -9.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2225   -9.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7140   -9.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4767  -11.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478  -11.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328  -10.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4803   -8.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2777  -11.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328  -11.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179  -10.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5320  -12.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179  -11.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3064  -11.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7162   -8.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  1  0  0  0  0
 21 22  1  0  0  0  0
 29 31  1  0  0  0  0
 11 33  2  0  0  0  0
M  END
> <ID>
CHEBI:9139

> <NAME>
sildenafil

> <DEFINITION>
A pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46436; CHEBI:600437

> <SYNONYM>
1-((3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine

> <IUPAC_NAME>
5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

> <INN>
sildenafil

> <FORMULA>
C22H30N6O4S

> <MASS>
474.57600

> <MONOISOTOPIC_MASS>
474.20492

> <CHARGE>
0

> <SMILES>
CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1

> <INCHI>
InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

> <INCHIKEY>
BNRNXUUZRGQAQC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7673458

> <CAS_REGISTRY_NUMBER>
139755-83-2

> <CHEMIDPLUS>
139755-83-2

> <DRUGBANK_ACCESSION>
DB00203

> <KEGG_COMPOUND_ACCESSION>
C07259

> <KEGG_DRUG_ACCESSION>
D08514

> <LINCS_ACCESSION>
LSM-3797

> <PDBECHEM_ACCESSION>
VIA

> <WIKIPEDIA_ACCESSION>
Sildenafil

$$$$