73Q
  Mrv0541 02241213172D          

 18 20  0  0  0  0            999 V2000
   -1.2177   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    0.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    0.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -0.8174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07218

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=C(C)C2=C1N(O)C1=C(C=C(Cl)C=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3

> <INCHI_KEY>
AYKGPCNWPACUQV-UHFFFAOYSA-N

> <FORMULA>
C12H10ClN3O2

> <MOLECULAR_WEIGHT>
263.68

> <EXACT_MASS>
263.046154286

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9292778198068023e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
25.895446259175742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-9-hydroxy-1,3-dimethyl-1H,4H,9H-pyrazolo[3,4-b]quinolin-4-one

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.7481999999999998

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.354090721826893

> <JCHEM_PKA_STRONGEST_BASIC>
0.39718758731035714

> <JCHEM_POLAR_SURFACE_AREA>
58.36000000000001

> <JCHEM_REFRACTIVITY>
88.69859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07218

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE

$$$$