44603533
  -OEChem-10051722453D

 63 68  0     0  0  0  0  0  0999 V2000
    2.4199   -2.3536    2.6804 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1513    4.4851   -1.2795 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607   -1.4141    0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    0.5786    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -2.3593    2.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    3.5345    0.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568   -0.4495   -0.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    4.1738    1.5445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917   -1.4567    0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922   -2.0385   -3.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -2.9286   -2.4552 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    2.2513    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    2.0431    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    0.0436   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046   -0.1922    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    1.2759   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.8000    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565   -0.9844   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    3.2633    2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711   -1.6616   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -1.7525    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875    4.2268   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010   -0.4329    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4507    0.8274   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -1.4240    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822   -2.8226    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773   -0.8579   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243   -2.8676    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839   -2.2789   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -1.4454    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -1.8945    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9594   -1.7007   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -1.9030    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.9555   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -1.9135    1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928   -0.9662   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5597    1.2727    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163    1.6178   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1344    2.5080    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4910    2.8532   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001    3.2983   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    1.4747   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    0.6212    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    3.5254    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9240    4.2613   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235    5.2430    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2312    3.6790   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5001   -3.7719    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.0567   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -3.8424    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694   -2.7797   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6904   -1.2868   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2794   -2.7237   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0058   -1.1405   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.5874   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -1.1002   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -2.2985    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -0.6003   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9774    0.6797    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584    1.2811   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034   -2.3036   -4.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9951    2.8571    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0765    3.4680   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 41  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5 31  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  2  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 61  1  0  0  0  0
 11 29  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 27  2  0  0  0  0
 18 29  1  0  0  0  0
 19 44  1  0  0  0  0
 20 26  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 28  2  0  0  0  0
 21 31  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
 25 33  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 55  1  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 39  1  0  0  0  0
 37 59  1  0  0  0  0
 38 40  2  0  0  0  0
 38 60  1  0  0  0  0
 39 41  2  0  0  0  0
 39 62  1  0  0  0  0
 40 41  1  0  0  0  0
 40 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12381

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=CC2=CC(OC3=C(F)C=C(NC(=O)C4=CC=C(C)N(C4=O)C4=CC=C(F)C=C4)C=C3)=C(C=C12)C1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)

> <INCHI_KEY>
QHADVLVFMKEIIP-UHFFFAOYSA-N

> <FORMULA>
C30H22F2N6O3

> <MOLECULAR_WEIGHT>
552.5309

> <EXACT_MASS>
552.17214501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8309655854498057e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
55.08976458874893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.305952459333333

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.804658496816065

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.033833200569482

> <JCHEM_PKA_STRONGEST_BASIC>
2.2945331117947014

> <JCHEM_POLAR_SURFACE_AREA>
105.14

> <JCHEM_REFRACTIVITY>
163.6186

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$