Mrv0541 02231218162D          

 36 39  0  0  1  0            999 V2000
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    5.4012   -0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8812   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8812   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2012    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    2.8876    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  7  1  0  0  0  0
  1 19  1  0  0  0  0
  4 25  1  0  0  0  0
  4 33  1  0  0  0  0
  5 30  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
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  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 32  1  0  0  0  0
 10 26  2  0  0  0  0
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 16 17  1  0  0  0  0
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 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06267

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)

> <INCHI_KEY>
IYFNEFQTYQPVOC-UHFFFAOYSA-N

> <FORMULA>
C25H36N6O4S

> <MOLECULAR_WEIGHT>
516.656

> <EXACT_MASS>
516.25187436

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9639770410776741

> <JCHEM_AVERAGE_POLARIZABILITY>
56.34485316114093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-methyl-7-oxo-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzene-1-sulfonamide

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.7379536127716526

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.428031082876766

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.254726820071335

> <JCHEM_PKA_STRONGEST_BASIC>
8.435296967273183

> <JCHEM_POLAR_SURFACE_AREA>
117.92000000000002

> <JCHEM_REFRACTIVITY>
153.1134

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06267

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Udenafil

> <SYNONYMS>
Udenafil

> <INTERNATIONAL_BRANDS>
Zydena

$$$$