BRV
  Mrv0541 02241213282D          

 16 16  0  0  0  0            999 V2000
    0.1059   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    0.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -0.7235    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -0.7235    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    1.7515    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    0.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    1.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07491

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(Br)C(C(O)=O)=C(Br)C(C(O)=O)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
KGKQFJKPOZCZLD-UHFFFAOYSA-N

> <FORMULA>
C8H4Br3NO4

> <MOLECULAR_WEIGHT>
417.834

> <EXACT_MASS>
414.769045562

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998422074673048

> <JCHEM_AVERAGE_POLARIZABILITY>
26.29160092349639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.7657435539999997

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.39093432517756

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.55336549979279

> <JCHEM_PKA_STRONGEST_BASIC>
0.15913100175021427

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
68.13919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07491

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid

$$$$