4708
  -OEChem-02092014513D

 36 38  0     0  0  0  0  0  0999 V2000
    5.8623   -0.2519   -2.3561 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451   -0.1587   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -0.3439    0.7325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    3.3790    0.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    1.9865    0.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -1.0774    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    1.0076    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    2.2959    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    0.9235    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -0.1177    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.0354    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    2.4201   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019    1.3059   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -0.8569    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983   -0.3847   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062   -1.8439    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    3.1655    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -0.8945   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -2.3540    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -1.8793   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -1.1117   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418   -2.5032   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6442   -2.7416   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -1.1195    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    3.4043   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.9103    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454    1.5136   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -1.9662    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.3729   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -2.2230    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    4.0420    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983   -3.1206    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995   -2.2873   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -3.3228    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0215   -3.7576   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3605   -1.9531   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07662

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
BrC1=CC(NC2=C3C=C(NC(=O)C=C)C=CC3=NC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)

> <INCHI_KEY>
HTUBKQUPEREOGA-UHFFFAOYSA-N

> <FORMULA>
C17H13BrN4O

> <MOLECULAR_WEIGHT>
369.215

> <EXACT_MASS>
368.027273705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0292597559278842

> <JCHEM_AVERAGE_POLARIZABILITY>
34.86587403630779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.222201843333333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.950983546005778

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.421423161962814

> <JCHEM_PKA_STRONGEST_BASIC>
3.9784186240587465

> <JCHEM_POLAR_SURFACE_AREA>
66.91

> <JCHEM_REFRACTIVITY>
94.73370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$