77254
  -OEChem-10061700283D

 27 28  0     0  0  0  0  0  0999 V2000
    4.1302   -3.1244   -0.3788 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3636   -0.1711   -0.0343 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    2.6219    0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    1.8175   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -0.3192    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    0.3465   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -0.2838    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    0.6904   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    1.3222    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493   -0.9789   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    0.8681   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -1.4019    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    0.9726    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -1.3286   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.3528    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    0.9031   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -1.3671    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2145    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -1.1904    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -1.7536   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    1.7716   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -2.3046    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    1.7276    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5968   -0.6086    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    1.8075   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -2.2454    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    2.7118    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13696

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(Br)C=C1C(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9BrClNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18)

> <INCHI_KEY>
QBSGXIBYUQJHMJ-UHFFFAOYSA-N

> <FORMULA>
C13H9BrClNO2

> <MOLECULAR_WEIGHT>
326.57

> <EXACT_MASS>
324.950519

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
27.40233698398871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-N-(4-chlorophenyl)-2-hydroxybenzamide

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.134362601666666

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.190627601893521

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.491225943292434

> <JCHEM_PKA_STRONGEST_BASIC>
-4.284412948119051

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
76.0

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromochlorosalicylanilide

> <JCHEM_VEBER_RULE>
0

$$$$