16092137
  -OEChem-04202014333D

 33 35  0     0  0  0  0  0  0999 V2000
   -6.2060    1.8517   -0.7665 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.9506    1.9065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    1.7499    0.7354 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -3.5316   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -3.2049   -0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    1.1441   -0.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -0.9176    0.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    2.5381    0.4752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    0.4639   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    1.3170    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -0.4532    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -1.3336   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -0.8908   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    0.8983    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    2.3836    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.6056   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -0.2938    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -2.7416   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -0.6828    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    0.7344   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -0.0437    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171    1.3734   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    0.9845   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -1.5583   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -1.8725    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    3.2008    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063   -0.1802    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    0.2008   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.4001   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388    1.0402   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723   -0.3469    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    2.1680   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -4.4789   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03099

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=NC2=C(F)C(NC3=C(Cl)C=C(Br)C=C3)=C(C=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10BrClFN3O2/c1-21-6-19-14-11(21)5-8(15(22)23)13(12(14)18)20-10-3-2-7(16)4-9(10)17/h2-6,20H,1H3,(H,22,23)

> <INCHI_KEY>
XAAPQRFIXGDKPZ-UHFFFAOYSA-N

> <FORMULA>
C15H10BrClFN3O2

> <MOLECULAR_WEIGHT>
398.62

> <EXACT_MASS>
396.962895

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9647958766826924

> <JCHEM_AVERAGE_POLARIZABILITY>
33.947997998535385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1H-1,3-benzodiazole-6-carboxylic acid

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.274196828359163

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.429332864610652

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9183156528938685

> <JCHEM_PKA_STRONGEST_BASIC>
5.564740540504782

> <JCHEM_POLAR_SURFACE_AREA>
67.15

> <JCHEM_REFRACTIVITY>
88.2516

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-bromo-2-chlorophenyl)amino]-7-fluoro-3-methyl-1,3-benzodiazole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$