2435
  -OEChem-10051719163D

 27 29  0     0  0  0  0  0  0999 V2000
    0.5283   -2.8869   -0.0896 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -0.8927    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -0.7438    0.4136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    1.0405   -0.4174 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -1.2272   -0.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    1.5240    0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257   -0.1447   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    1.1680   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -0.1630    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -0.1962    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -0.9926    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -0.4379   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    1.1771    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    0.9553    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    1.7422    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -0.6390   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    0.7170   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126    0.0175    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586   -0.6400   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    1.3636   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    2.0144   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -1.8334    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -1.7382    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    1.8469    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    2.8198    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -1.2975   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048    1.2005   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00484

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)

> <INCHI_KEY>
XYLJNLCSTIOKRM-UHFFFAOYSA-N

> <FORMULA>
C11H10BrN5

> <MOLECULAR_WEIGHT>
292.135

> <EXACT_MASS>
291.011957992

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9539593560512221

> <JCHEM_AVERAGE_POLARIZABILITY>
25.743934063999156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3715845303333332

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.31635216122091

> <JCHEM_POLAR_SURFACE_AREA>
62.2

> <JCHEM_REFRACTIVITY>
68.4944

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$