Mrv0541 06031315492D          
 
 33 35  0  0  0  0            999 V2000
   17.3663   -9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3663  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6238  -11.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9225  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9225   -9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6238   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0675   -9.4462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1800  -11.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4788  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7775  -11.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4788   -9.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0763  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750  -11.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325   -9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3338   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0763   -9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9725   -9.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2713   -9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2713  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288  -11.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275  -10.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275   -9.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288   -9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838   -9.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -8.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750  -11.9212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6238   -8.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6238   -7.7962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7988   -8.6212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488   -8.6212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
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  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08896

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08896

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Regorafenib

> <SYNONYMS>
Regorafenib; Régorafénib; Regorafenibum

> <PRODUCTS>
Stivarga

> <SALTS>
Regorafenib monohydrate

$$$$