K44
  Mrv0541 02231217522D          

 17 19  0  0  0  0            999 V2000
    3.5391   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.7061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -0.5713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    0.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -1.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.2114    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.0072    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -1.5718    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -1.9466    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  2  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04721

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN2C1=NC1=C(Br)C(Br)=C(Br)C(Br)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3

> <INCHI_KEY>
QHCZROILDUNGRT-UHFFFAOYSA-N

> <FORMULA>
C10H7Br4N3

> <MOLECULAR_WEIGHT>
488.799

> <EXACT_MASS>
484.737347827

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0032174066726898477

> <JCHEM_AVERAGE_POLARIZABILITY>
32.848156299915345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,10,11,12-tetrabromo-5-methyl-2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.1789594863333335

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.508905536254597

> <JCHEM_POLAR_SURFACE_AREA>
21.060000000000002

> <JCHEM_REFRACTIVITY>
82.28930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04721

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

$$$$