A56
  Mrv0541 02241213212D          

 19 21  0  0  0  0            999 V2000
   -2.9482   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -1.7955    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    1.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07319

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=NC(N)=N1)C1=CC2=CC=CC=C2C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)

> <INCHI_KEY>
RXSSKAZHCZWJPP-UHFFFAOYSA-N

> <FORMULA>
C13H10BrN5

> <MOLECULAR_WEIGHT>
316.156

> <EXACT_MASS>
315.011957992

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.20504027300633149

> <JCHEM_AVERAGE_POLARIZABILITY>
28.534812565305074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.6174160273333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.91975458195087

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.586287642602654

> <JCHEM_PKA_STRONGEST_BASIC>
6.4348729739766

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
91.29849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07319

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE

$$$$