DZ2
  Mrv0541 02241213352D          

 20 21  0  0  0  0            999 V2000
    2.2790    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    0.2408    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -1.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -2.2342    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    0.2408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -0.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -0.1717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    1.4783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07694

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Br)C=C(NC(=O)C2=CC(Cl)=CC=C2Cl)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Br2Cl2NO2/c14-9-4-7(5-10(15)12(9)19)18-13(20)8-3-6(16)1-2-11(8)17/h1-5,19H,(H,18,20)

> <INCHI_KEY>
IFLWCZRMFPKYBN-UHFFFAOYSA-N

> <FORMULA>
C13H7Br2Cl2NO2

> <MOLECULAR_WEIGHT>
439.914

> <EXACT_MASS>
436.822059181

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6575187636767056

> <JCHEM_AVERAGE_POLARIZABILITY>
32.60310882509148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.507159903333333

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.520673931563142

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.716728672375622

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2537096616209435

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
88.42759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07694

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide

$$$$