10249180
  -OEChem-10051721223D

 38 41  0     0  0  0  0  0  0999 V2000
    3.1660   -4.5207    0.1218 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -1.8031    0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -0.2878   -0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -1.1092    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -2.9479    0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879    0.9287    1.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.4798   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -2.0918    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.1190    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    0.5187   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    1.0167   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    1.2259    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    0.9566   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -3.4632    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -3.9309    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    2.4558    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    1.0289   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677    0.8743   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    0.9812    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    3.4944    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    2.0673   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    3.3001   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    0.8185   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4628    0.8486    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    1.5593   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.1124   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    1.5477   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    1.6282    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -4.9515    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    2.6393    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    0.0799   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    0.8503   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    1.0428    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    4.4516    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    1.9168   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    4.1080   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451    0.7529   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5431    0.8073    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 15  2  0  0  0  0
  6 19  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 23  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08535

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
BrC1=C2N=C(C=C(NCC3=CC=CN=C3)N2N=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2

> <INCHI_KEY>
SMIZFGZXFDGISG-UHFFFAOYSA-N

> <FORMULA>
C18H14BrN5

> <MOLECULAR_WEIGHT>
380.241

> <EXACT_MASS>
379.04325812

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006512081458144503

> <JCHEM_AVERAGE_POLARIZABILITY>
36.640424114690404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-5-phenyl-N-[(pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.5236707603333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.816556633792166

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
108.06340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$