5212
  Mrv0541 02231214312D          

 33 36  0  0  0  0            999 V2000
    4.5080   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -1.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6391    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318   -2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  4 23  1  0  0  0  0
  4 32  1  0  0  0  0
  5 28  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 30  1  0  0  0  0
 10 25  2  0  0  0  0
 11 21  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00203

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
InChIKey=BNRNXUUZRGQAQC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
51.177398593346254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
474.204924168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-ethoxy-5-(4-methylpiperazine-1-sulfonyl)phenyl]-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.6464821276953228

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
474.576

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.271521788115507

> <JCHEM_PKA_STRONGEST_BASIC>
5.9693714214707825

> <JCHEM_POLAR_SURFACE_AREA>
109.13

> <JCHEM_REFRACTIVITY>
139.44050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sildenafil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00203

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sildenafil

> <BRANDS>
Revatio; Viagra

> <SALTS>
Sildenafil Citrate

$$$$