11167602
  -OEChem-10051721303D

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   -7.4196   -2.9549    0.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6571   -0.5316   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6542    0.7673    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604    0.0849    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.7168   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1588    2.1746    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.7344    1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.7867    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -1.2364   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08896

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)

> <INCHI_KEY>
FNHKPVJBJVTLMP-UHFFFAOYSA-N

> <FORMULA>
C21H15ClF4N4O3

> <MOLECULAR_WEIGHT>
482.815

> <EXACT_MASS>
482.076880893

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007505925925680722

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5478743861423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.486031697

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.995233624535093

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.517571114585602

> <JCHEM_PKA_STRONGEST_BASIC>
3.02341914206159

> <JCHEM_POLAR_SURFACE_AREA>
92.35

> <JCHEM_REFRACTIVITY>
114.73470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$