D05
  Mrv0541 02241213322D          

 30 33  0  0  0  0            999 V2000
    1.2748    1.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    0.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    2.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -2.9867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -1.0744    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -0.1913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -2.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -3.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07606

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=NN(C2=C1C(=O)NC(CC1=CC(O)=C(O)C=C1)=N2)C1=C(Cl)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)

> <INCHI_KEY>
OPRAIFVPXXVXDL-UHFFFAOYSA-N

> <FORMULA>
C20H15Cl3N4O3

> <MOLECULAR_WEIGHT>
465.717

> <EXACT_MASS>
464.020973487

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.018439471566291835

> <JCHEM_AVERAGE_POLARIZABILITY>
44.11912656511277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.8197992376666665

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.49242600400544

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.871360095952001

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3880313079677842

> <JCHEM_POLAR_SURFACE_AREA>
99.74000000000001

> <JCHEM_REFRACTIVITY>
117.3214

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07606

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE

$$$$