Mrv1718012071713122D          

 21 23  0  0  0  0            999 V2000
    0.2987   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    0.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -0.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    2.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    1.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802    1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -2.5828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -2.5828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1  2  2  0  0  0  0
  2 13  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
 17  5  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
  9  8  1  0  0  0  0
 13  9  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 16 10  1  0  0  0  0
 18 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06266

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB06266

> <SECONDARY_ACCESSION_NUMBERS>
DB03762

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lonidamine

> <SYNONYMS>
1-(2,4-dichlorbenzyl)-indazole-3-carboxylic acid; DICA; diclondazolic acid; Doridamina; Lonidamin; lonidamina; Lonidamine; lonidaminum

$$$$