Mrv1718010261720092D          

 45 47  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -1.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -1.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -0.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -0.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861   -1.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -2.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -2.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    2.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    1.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257    0.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    1.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01744

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C2=C(N(N=C2C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C(=O)N=C1C1=C(OC([H])([H])C([H])([H])[H])C([H])=C([H])C(=C1[H])S(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O4S/c1-4-6-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-10(26(23)24)7-8-13(11)25-5-2/h7-9,26H,4-6H2,1-3H3,(H,18,19,22)

> <INCHI_KEY>
VACAHCFUDUBDNR-UHFFFAOYSA-N

> <FORMULA>
C17H20N4O4S

> <MOLECULAR_WEIGHT>
376.43

> <EXACT_MASS>
376.120526314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.00213369812437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.8713000000000002

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.525530574799038

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.303995228120999

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0618555337533575

> <JCHEM_POLAR_SURFACE_AREA>
102.65

> <JCHEM_REFRACTIVITY>
110.29699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-ethoxy-5-sulfonylphenyl)-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01744

> <NAME>
N-Desmethyl sildenafil

$$$$