Mrv1718010151811132D          

 22 25  0  0  0  0            999 V2000
    0.1443    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -1.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -2.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -2.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    1.5248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    2.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -0.3022    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  2  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  2  0  0  0  0
  6 10  2  0  0  0  0
 17  5  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
  9 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14718

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN=C2CN=C(C3=CC=CC=N3)C3=C(C=CC(Br)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-8H,9H2,1H3

> <INCHI_KEY>
BGRWSFIQQPVEML-UHFFFAOYSA-N

> <FORMULA>
C16H12BrN5

> <MOLECULAR_WEIGHT>
354.211

> <EXACT_MASS>
353.027608

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.849772455926484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-bromo-3-methyl-9-(pyridin-2-yl)-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.3560382713333325

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.382785615728853

> <JCHEM_PKA_STRONGEST_BASIC>
2.7513560285185177

> <JCHEM_POLAR_SURFACE_AREA>
55.96

> <JCHEM_REFRACTIVITY>
99.16810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-bromo-3-methyl-9-(pyridin-2-yl)-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14718

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyrazolam

> <SYNONYMS>
Pirazolam

$$$$