18432427
  -OEChem-10051721033D

 20 20  0     0  0  0  0  0  0999 V2000
   -0.0005    2.8706   -0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -2.0911   -0.0496 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -2.0914    0.0501 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    1.2497   -1.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    1.2501    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704    1.3454    1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    1.3459   -1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -3.2481   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.2612    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.2615   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.9588    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -1.1333   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.1336    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    0.9924    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.9929   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -3.7518    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -3.7516   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    1.7403   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.7409    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07491

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$