5212
  Mrv0541 02271201062D          

 32 35  0  0  0  0            999 V2000
    4.5080   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -1.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6391    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318   -2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    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 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 31  1  0  0  0  0
  5 27  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
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
 10 24  2  0  0  0  0
 11 20  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00182

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,28)

> <INCHI_KEY>
UZTKBZXHEOVDRL-UHFFFAOYSA-N

> <FORMULA>
C21H28N6O4S

> <MOLECULAR_WEIGHT>
460.55

> <EXACT_MASS>
460.189274104

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5930032790499485

> <JCHEM_AVERAGE_POLARIZABILITY>
48.95669098500364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.486152834333334

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.144899987274176

> <JCHEM_PKA_STRONGEST_BASIC>
7.163595107446317

> <JCHEM_POLAR_SURFACE_AREA>
117.92000000000002

> <JCHEM_REFRACTIVITY>
134.1458

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00182

> <NAME>
N-Desmethyl sildenafil (UK-103,320)

> <UNII>
L6WO34R9YG

$$$$