Mrv1652306031609512D          

 34 37  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
    8.5003   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.3646    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
    7.7858   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    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
    7.0714   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    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
    4.2135    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
    7.0714   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154   -0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    0.4290    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
    1.3556   -2.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 S   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  3  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 18  2  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 28 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 14  1  0  0  0  0
 32  7  1  0  0  0  0
 32 19  1  0  0  0  0
 33 23  2  0  0  0  0
 34 16  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  2  0  0  0  0
 34 31  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045966

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC1=NN(C)C2=C1N=C(NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33)

> <INCHI_KEY>
BGPSRMUUQQTZFB-UHFFFAOYSA-N

> <FORMULA>
C23H32N6O3S2

> <MOLECULAR_WEIGHT>
504.67

> <EXACT_MASS>
504.197731262

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
53.91158230272945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-7-thione

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.5982675099999994

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.152585855428558

> <JCHEM_PKA_STRONGEST_BASIC>
6.21470776043049

> <JCHEM_POLAR_SURFACE_AREA>
92.06000000000002

> <JCHEM_REFRACTIVITY>
152.61339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-ethoxy-5-(4-ethylpiperazin-1-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidine-7-thione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thiohomosildenafil

> <CAS>
479073-80-8

$$$$