1483
  -OEChem-10051719553D

 13 13  0     0  0  0  0  0  0999 V2000
    1.3385   -2.8717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    2.8718   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -0.0002   -0.0005 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    0.0001   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2080    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    1.2079    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -0.0001    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -2.1491   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    2.1490    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    0.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02417

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(Br)C=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <INCHI_KEY>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

> <FORMULA>
C6H3Br3O

> <MOLECULAR_WEIGHT>
330.799

> <EXACT_MASS>
327.773402659

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8202903108497178

> <JCHEM_AVERAGE_POLARIZABILITY>
19.916751889581278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-tribromophenol

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.975938370333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.340603911216874

> <JCHEM_PKA_STRONGEST_BASIC>
-7.705769676711728

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.907300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$