46892373
  -OEChem-10051722483D

 42 45  0     1  0  0  0  0  0999 V2000
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    1.7559    1.5831   -0.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -2.5186   -0.3649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    3.8141    0.1307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    2.5357    0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -2.1768   -1.2608 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6177   -0.6424    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -1.6215   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.1765   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -2.0249    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -1.7039   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -0.1375    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -2.8765    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    2.6465   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -2.3515    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -0.6237   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -1.0113    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -2.3823    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    3.9853   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    4.7215    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -1.9192    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -0.1914   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -0.8390    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    6.1724    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -3.2718   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    1.8487   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    0.9257    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -3.9537    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -3.1933    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138   -0.0936   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2900    4.3681   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -1.8008   -3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8423    6.7303   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
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 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12535

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(NC2=NC(=NC3=CC=CC=C23)C(O)C2=CC=C(F)C=C2)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)

> <INCHI_KEY>
DCRWIATZWHLIPN-UHFFFAOYSA-N

> <FORMULA>
C19H16FN5O

> <MOLECULAR_WEIGHT>
349.369

> <EXACT_MASS>
349.133888318

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.703633089870884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-fluorophenyl)({4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl})methanol

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
4.2036199519999995

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.882380829846024

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.232875337356582

> <JCHEM_PKA_STRONGEST_BASIC>
3.358256458566166

> <JCHEM_POLAR_SURFACE_AREA>
86.72000000000001

> <JCHEM_REFRACTIVITY>
97.65170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-fluorophenyl)({4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl})methanol

> <JCHEM_VEBER_RULE>
0

$$$$