Mrv1652312081619482D          

 34 35  0  0  0  0            999 V2000
   -2.4898    6.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    5.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    5.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    3.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    2.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -0.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -0.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -0.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -2.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -4.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -5.4875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -4.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   -4.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -3.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5831    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001750

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H15ClF4N4O3.H2O/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);1H2

> <INCHI_KEY>
ZOPOQLDXFHBOIH-UHFFFAOYSA-N

> <FORMULA>
C21H17ClF4N4O4

> <MOLECULAR_WEIGHT>
500.83

> <EXACT_MASS>
500.0874454

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.24503092920246

> <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 hydrate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.486031697

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.968945246285891

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.517571102150544

> <JCHEM_PKA_STRONGEST_BASIC>
2.0234270368903826

> <JCHEM_POLAR_SURFACE_AREA>
92.35

> <JCHEM_REFRACTIVITY>
114.73470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
regorafenib hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001750

> <NAME>
Regorafenib monohydrate

> <DRUG_DRUGBANK_ID>
DB08896

> <DRUG_NAME>
Regorafenib

> <CAS_NUMBER>
1019206-88-2

> <UNII>
MGN125FS9D

$$$$