862
  Mrv0541 02231215032D          

 34 37  0  0  0  0            999 V2000
    5.2224   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5464    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3537    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5464   -2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6099    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    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 17  1  0  0  0  0
  4 22  1  0  0  0  0
  4 33  1  0  0  0  0
  5 29  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
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  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  1  0  0  0  0
 10 23  2  0  0  0  0
 10 29  1  0  0  0  0
 11 25  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
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 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00862

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)

> <INCHI_KEY>
SECKRCOLJRRGGV-UHFFFAOYSA-N

> <FORMULA>
C23H32N6O4S

> <MOLECULAR_WEIGHT>
488.603

> <EXACT_MASS>
488.220574232

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.14075828611765773

> <JCHEM_AVERAGE_POLARIZABILITY>
53.22217391547338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propyl-1H,4H-imidazo[4,3-f][1,2,4]triazin-4-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.4284603230000001

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74931256786752

> <JCHEM_PKA_STRONGEST_BASIC>
6.214415380397743

> <JCHEM_POLAR_SURFACE_AREA>
109.13

> <JCHEM_REFRACTIVITY>
142.70970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00862

> <SECONDARY_ACCESSION_NUMBERS>
APRD00699

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vardenafil

> <SYNONYMS>
Vardénafil; Vardenafil; Vardenafilo; Vardenafilum

> <PRODUCTS>
Ag-vardenafil; Apo-vardenafil; Jamp-vardenafil; Jamp-vardenafil ODT; Levitra; Mylan-vardenafil; Staxyn; Vardenafil; Vardenafil Hydrochloride; Vardenafil hydrochloride; Vivanza

> <INTERNATIONAL_BRANDS>
Levitra; Staxyn

> <SALTS>
Vardenafil hydrochloride

$$$$