LZJ
  Mrv0541 02241213532D          

 20 22  0  0  0  0            999 V2000
    0.5458  -12.8439    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5458  -12.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687  -10.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458  -10.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603  -10.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747  -10.3689    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2603  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747  -12.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037  -12.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326  -12.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747  -12.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603  -13.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892  -13.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037  -12.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181  -13.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326  -12.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471  -13.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08144

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=NC(N)=C(C=C2C=N1)C1=C(Br)C=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)

> <INCHI_KEY>
HGIPWJYTPOHUGK-UHFFFAOYSA-N

> <FORMULA>
C13H9Br2N5

> <MOLECULAR_WEIGHT>
395.052

> <EXACT_MASS>
392.922470607

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0030605243708284923

> <JCHEM_AVERAGE_POLARIZABILITY>
31.15671786795744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.3325169223333333

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.822466926195984

> <JCHEM_PKA_STRONGEST_BASIC>
4.487126025364714

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
88.25850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08144

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

$$$$