59174488
  -OEChem-10051722343D

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    1.5060   -2.9397   -0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -0.8485    0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5141    2.2148    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -2.6625    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6187   -0.1127    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -1.6707    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -3.3793   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    3.5210    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6646   -2.1408   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    4.1163    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    4.4717    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -0.5054    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -0.6176    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940   -0.1847    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189   -1.9564   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    1.2032   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6000    1.2314   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    0.1302   -2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.8626   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    1.6146    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -1.1232    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6858   -3.8613   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    3.8120    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11764

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCOC1=CC=C(NC2=NC=C(F)C(NC3=CC=CC(NC(=O)C=C)=C3)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)

> <INCHI_KEY>
KXBDTLQSDKGAEB-UHFFFAOYSA-N

> <FORMULA>
C22H22FN5O3

> <MOLECULAR_WEIGHT>
423.448

> <EXACT_MASS>
423.170667751

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.254241550384286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(5-fluoro-2-{[4-(2-methoxyethoxy)phenyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.134889095333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.846484296025618

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.875003475231416

> <JCHEM_PKA_STRONGEST_BASIC>
2.9798855143783736

> <JCHEM_POLAR_SURFACE_AREA>
97.4

> <JCHEM_REFRACTIVITY>
117.188

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(5-fluoro-2-{[4-(2-methoxyethoxy)phenyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$