39562
  -OEChem-12071713123D

 31 33  0     0  0  0  0  0  0999 V2000
   -1.9940   -2.6589    0.9149 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094    0.3426   -1.8424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -3.2730   -0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -1.8916   -1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -0.0589    0.9674 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -1.2641    0.6354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    0.9959    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    0.0145    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    0.4235   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    0.0638    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.9666   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.3761    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    1.2561   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    3.1918    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -1.0983    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    1.3111    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    2.6434   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -2.0276   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -1.0123   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    1.3971   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    0.2354   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    0.9082    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -0.8252    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    2.8133    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    0.8475   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    2.2284    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    4.2722    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    3.3016   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697   -1.9173   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    2.3761   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -3.9805   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06266

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WDRYRZXSPDWGEB-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)C1=NN(CC2=C(Cl)C=C(Cl)C=C2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)

> <INCHI_KEY>
WDRYRZXSPDWGEB-UHFFFAOYSA-N

> <FORMULA>
C15H10Cl2N2O2

> <MOLECULAR_WEIGHT>
321.158

> <EXACT_MASS>
320.011932988

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
30.338537652855813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,4-dichlorophenyl)methyl]-1H-indazole-3-carboxylic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.395979457666666

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.116250522457644

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5120521363876835

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
92.39550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DICA

> <JCHEM_VEBER_RULE>
0

$$$$