71584930
  -OEChem-05192013503D

 54 57  0     0  0  0  0  0  0999 V2000
    2.2009   -4.0820   -0.5503 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -4.1955   -0.8548 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -1.3362    2.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.7700    0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    0.0460    1.5123 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    1.9215   -1.8779 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    2.9428   -0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -1.4823   -0.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340    0.0279   -0.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    0.6887    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -0.9823   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    0.4821   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -0.7799    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    0.2654    2.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -0.3790   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -1.8612   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    1.5213    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    1.1140   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    2.1039   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -0.5385    3.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -1.2802   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -3.2274   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -2.0655   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -4.0124   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -3.4315   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    3.5998   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -0.1285   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839    1.2139    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1759    1.1780   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    2.4191    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9155    2.3472    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708    3.5885    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2629    3.5524    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    1.3359    3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.0394    3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -0.5182   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    1.7429    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    0.9867   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -1.6102    2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328   -0.3683    4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -0.2943    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.2182    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -5.0785   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830    2.8813    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   -2.1189   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5898    2.8774   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    4.1960   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118    4.2786   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.8088   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969    0.2455   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    2.5298    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9993    2.3194    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640    4.5278    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8387    4.4628    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 27  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  7 44  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  8 45  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 49  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 32  2  0  0  0  0
 30 51  1  0  0  0  0
 31 33  2  0  0  0  0
 31 52  1  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14840

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C(=O)C(=CC2=C1C=C(NC)N=C2)C1=C(Br)C=C(F)C(NC(=O)NC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33)

> <INCHI_KEY>
CEFJVGZHQAGLHS-UHFFFAOYSA-N

> <FORMULA>
C24H21BrFN5O2

> <MOLECULAR_WEIGHT>
510.367

> <EXACT_MASS>
509.086266

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0791285994283104

> <JCHEM_AVERAGE_POLARIZABILITY>
47.20722145499343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-3-phenylurea

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.392531297333334

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.047528281355657

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.3386087334983

> <JCHEM_PKA_STRONGEST_BASIC>
5.852722619792451

> <JCHEM_POLAR_SURFACE_AREA>
86.36

> <JCHEM_REFRACTIVITY>
133.7802

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl}-3-phenylurea

> <JCHEM_VEBER_RULE>
0

$$$$