Mrv1652306031609452D          

 26 28  0  0  0  0            999 V2000
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  2  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  2  0  0  0  0
 25 19  2  0  0  0  0
 26  6  1  0  0  0  0
 26 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045849

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)C=CC(=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O3/c1-5-7-14-16-17(23(4)22-14)19(25)21-18(20-16)13-10-12(11(3)24)8-9-15(13)26-6-2/h8-10H,5-7H2,1-4H3,(H,20,21,25)

> <INCHI_KEY>
YJBDHZKAVGNHET-UHFFFAOYSA-N

> <FORMULA>
C19H22N4O3

> <MOLECULAR_WEIGHT>
354.41

> <EXACT_MASS>
354.169190584

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65469924971937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.0087350096666676

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.229618335509866

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.621683742734586

> <JCHEM_PKA_STRONGEST_BASIC>
-1.074602010680012

> <JCHEM_POLAR_SURFACE_AREA>
85.58

> <JCHEM_REFRACTIVITY>
112.2753

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gendenafil

> <CAS>
147676-66-2

$$$$