12562545
  -OEChem-10151811133D

 34 37  0     0  0  0  0  0  0999 V2000
    1.2881   -4.5673   -0.7728 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    0.3958    0.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    1.8002   -1.1136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    2.3916   -0.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    1.7194    0.6639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    0.0182    1.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -0.7229   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.5939   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    1.5849   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.8165   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    0.7200   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    0.5231    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -1.9973    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -1.7565   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    0.8175   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -3.1379    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -3.0190   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -0.4419    1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    1.6850   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048    1.7371   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.0964    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    0.9309    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    1.0871   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    2.8003   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.1839    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -1.6816   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -4.1152    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -1.1820    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -0.9305    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    0.0906    2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    2.3071   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    2.4031   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.5528    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5810    0.9545    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6 15  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14718

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$